OpenKIM · Knowledgebase of Interatomic Models · Interatomic Potentials and Force Fields (original) (raw)
computation
CaCdKSb in AFLOW crystal prototype A2B2CD3_oP32_62_2c_2c_c_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:LiSn4(PO4)3,spaceGroup:P-1,id:mp-765150}
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CuSeTl in AFLOW crystal prototype A2B2C_tI10_139_d_e_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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IRbSn in AFLOW crystal prototype A6B2C_cF36_225_e_c_a (K2PtCl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:Nb4CrSe8,spaceGroup:P6_3/mmc,id:mp-17865}
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CIr in AFLOW crystal prototype A7B3_cI40_229_df_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:Y3Sb4Au3,spaceGroup:I-43d,id:mp-13654}
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OTh in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:In2Te2MoO10,spaceGroup:P2_1/c,id:mp-566802}
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Reference Data From Materials Project: {formula:NpS,spaceGroup:Fm-3m,id:mp-10109}
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CoNbSb in AFLOW crystal prototype ABC_cF12_216_c_a_b (Half-Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:Li4MgCo3O8,spaceGroup:R-3m,id:mp-773461}
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Reference Data From Materials Project: {formula:RbNbSiO5,spaceGroup:P2_12_12_1,id:mp-557778}
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Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763175}
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AsSi in AFLOW crystal prototype AB_mC24_12_3i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:ZnSeO3,spaceGroup:Pcab,id:mp-5338}
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Reference Data From Materials Project: {formula:InPH4NO5,spaceGroup:P4_32_12,id:mp-707924}
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EuSSn in AFLOW crystal prototype A2B4C_oP28_62_d_2cd_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:NaCaAs,spaceGroup:F-43m,id:mp-961685}
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Reference Data From Materials Project: {formula:ErSbPd,spaceGroup:F-43m,id:mp-11836}
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Reference Data From Materials Project: {formula:RbAg5Se3,spaceGroup:P4/nbm,id:mp-29685}
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Reference Data From Materials Project: {formula:BaSi2,spaceGroup:P4_332,id:mp-7275}
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Reference Data From Materials Project: {formula:SrInPt,spaceGroup:Pmnb,id:mp-22284}
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Reference Data From Materials Project: {formula:Tm2Ti2O7,spaceGroup:Fd-3m,id:mp-38418}
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Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:Li4V3Cu3(SbO8)2,spaceGroup:P1,id:mp-771539}
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GeLiOTa in AFLOW crystal prototype ABC5D_mP32_14_e_e_5e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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ClTa in AFLOW crystal prototype A4B_mC20_12_2ij_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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CaOSiTi in AFLOW crystal prototype AB5CD_mP32_14_e_5e_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:Dy3AlC,spaceGroup:Pm-3m,id:mp-29676}
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DyTc in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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ErFe in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:La5Sn3,spaceGroup:I4/mcm,id:mp-510494}
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Reference Data From Materials Project: {formula:La5Al3Ni2,spaceGroup:Ccmm,id:mp-569071}
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Reference Data From Materials Project: {formula:Ce(NiSn)2,spaceGroup:I4/mmm,id:mp-22026}
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BaFeOY in AFLOW crystal prototype AB2C5D_tP9_123_a_h_ci_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:LiNdGeO4,spaceGroup:Pcnb,id:mp-556814}
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NiSi in AFLOW crystal prototype AB_oC8_65_g_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:Imma,id:mp-760594}
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CaOSi in AFLOW crystal prototype A2B4C_mP28_14_2e_4e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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SiTiY in AFLOW crystal prototype ABC_tP6_129_c_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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AlHgSe in AFLOW crystal prototype A2BC4_tI14_82_ac_b_g (CdAl2S4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:Mg2B24C,spaceGroup:P-4n2,id:mp-568556}
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As in AFLOW crystal prototype A_oC8_64_f (Black Phosphorus). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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BHNOPZn in AFLOW crystal prototype AB4CD8E2F_aP34_2_i_4i_i_8i_2i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:ErS,spaceGroup:Fm-3m,id:mp-1623}
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FKMn in AFLOW crystal prototype A4BC_mP24_14_4e_e_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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MnTi in AFLOW crystal prototype A2B_hP12_194_ah_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:RbPS3,spaceGroup:Immm,id:mp-556953}
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GeO in AFLOW crystal prototype AB2_hP9_152_a_c (metal-oxide; O2Ti1, ICSD #41493). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_258228319817_000 and ClusterEnergyAndForces_6atom_Si__TE_258228319817_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point).
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Reference Data From Materials Project: {formula:Ho2Pt2O7,spaceGroup:Fd-3m,id:mp-755635}
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Reference Data From Materials Project: {formula:KNb4AsO13,spaceGroup:P1,id:mp-695209}
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Reference Data From Materials Project: {formula:RbPHO3F,spaceGroup:P2_1,id:mp-677138}
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InO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:PmYMg2,spaceGroup:Fm-3m,id:mp-862969}
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Reference Data From Materials Project: {formula:TiP6(WO8)3,spaceGroup:R3,id:mp-772373}
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OSbZn in AFLOW crystal prototype A4B2C_tP28_135_gh_h_d (ZnSb2O4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:TlSnPS4,spaceGroup:P2_1cn,id:mp-6057}
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Reference Data From Materials Project: {formula:PaNi2Sb,spaceGroup:Fm-3m,id:mp-861992}
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HgOV in AFLOW crystal prototype A2B7C2_oP44_62_2c_7c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561286}
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Reference Data From Materials Project: {formula:Fe3P,spaceGroup:I-4,id:mp-18708}
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GeLaPd in AFLOW crystal prototype A2BC2_tI10_139_e_a_d (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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HoRhSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Ba1Mn2Sn2, ICSD #405). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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Reference Data From Materials Project: {formula:Ba2Ti9O20,spaceGroup:P-1,id:mp-560731}
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Reference Data From Materials Project: {formula:SrPb3,spaceGroup:Pm-3m,id:mp-21162}
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Reference Data From Materials Project: {formula:Na2Fe2O5,spaceGroup:Pcmn,id:mp-764855}
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FeSiTa in AFLOW crystal prototype A4B7C4_tI60_139_k_ehij_hj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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NaOPSiTi in AFLOW crystal prototype A5B13CD2E2_aP46_2_5i_13i_i_2i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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GdInRh in AFLOW crystal prototype ABC_hP9_189_f_g_ad (metallic; Bi1Dy1Rh1, ICSD #51845). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Rb3Au7,spaceGroup:Cmmm,id:mp-31144}
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Reference Data From Materials Project: {formula:BaSr7V8(Si2O7)8,spaceGroup:Pm,id:mp-778499}
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Tl in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FeGe in AFLOW crystal prototype AB2_oC48_64_df_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
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CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Na2CeO3,spaceGroup:P4/mmm,id:mp-35404}
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Reference Data From Materials Project: {formula:TmGaO3,spaceGroup:Pbnm,id:mp-754578}
computation
Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P2_1/c,id:mp-766301}
computation
Reference Data From Materials Project: {formula:NaZr2CuF11,spaceGroup:P-1,id:mp-559126}
computation
Reference Data From Materials Project: {formula:ThCoSn,spaceGroup:P-62m,id:mp-22339}
computation
CFeMo in AFLOW crystal prototype A5B11C6_mC44_12_aj_bh2ij_ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:Cc,id:mp-850248}
computation
Reference Data From Materials Project: {formula:CsReO4,spaceGroup:Pnma,id:mp-17621}
computation
FeS in AFLOW crystal prototype AB2_cP12_205_a_c (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:BaGa4S7,spaceGroup:P2_1nm,id:mp-4309}
computation
Reference Data From Materials Project: {formula:DyMnGe,spaceGroup:Pmnb,id:mp-21155}
computation
Reference Data From Materials Project: {formula:Cu2S,spaceGroup:P1,id:mp-674831}
computation
Reference Data From Materials Project: {formula:Ge7H18O23,spaceGroup:P1,id:mp-627418}
computation
Reference Data From Materials Project: {formula:Dy2C,spaceGroup:R-3m,id:mp-12574}
computation
MnSn in AFLOW crystal prototype AB2_tI12_140_a_h (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NaMn3O6,spaceGroup:Fddd,id:mp-766558}
computation
Reference Data From Materials Project: {formula:Li6Sn5(P2O7)4,spaceGroup:P-1,id:mp-765227}
computation
ILi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FKOV in AFLOW crystal prototype A3B2C2D_oP32_62_a2c_2c_d_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Gd(SiPt)2,spaceGroup:P4/nmm,id:mp-637220}
computation
Reference Data From Materials Project: {formula:Ba3(PS4)2,spaceGroup:P-3m1,id:mp-561443}
computation
Reference Data From Materials Project: {formula:Ba4La6Mn5In5O30,spaceGroup:Cm,id:mp-744583}
computation
ILiO in AFLOW crystal prototype ABC3_hP10_173_b_a_c (alpha-LiIO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li4TiV3O10,spaceGroup:P-4m2,id:mp-773465}
computation
SiZr in AFLOW crystal prototype A2B_oC12_63_2c_c (ZrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P-1,id:mp-773414}
computation
Reference Data From Materials Project: {formula:Li2VPCO7,spaceGroup:P2_1/m,id:mp-25639}
computation
Reference Data From Materials Project: {formula:Dy3Ge5,spaceGroup:Fd2d,id:mp-505577}
computation
Reference Data From Materials Project: {formula:Nb(NiP4)4,spaceGroup:C2/c,id:mp-30541}
computation
MoNNi in AFLOW crystal prototype A3BC3_cF112_227_f_c_de (Fe3W3C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CsHoS2,spaceGroup:R-3m,id:mp-505158}
computation
AlHf in AFLOW crystal prototype A3B5_hP16_193_g_dg (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:Imcm,id:mp-850277}
computation
CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Nb3Rh,spaceGroup:Pm-3n,id:mp-1545}
computation
Reference Data From Materials Project: {formula:H2CO2,spaceGroup:Pna2_1,id:mp-625104}
computation
ClFKSb in AFLOW crystal prototype AB3CD_oP48_61_c_3c_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
PPu in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CdI in AFLOW crystal prototype AB2_hP24_156_5a3b_3a5b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CuNaO in AFLOW crystal prototype AB2C2_mP10_11_e_2e_2e (metal-oxide; Cu1Na2O2, ICSD #422751). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:MnB,spaceGroup:P4_2/ncm,id:mp-616575}
computation
HfO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li3Co(CuO2)4,spaceGroup:C2/m,id:mp-770184}
computation
InTeTl in AFLOW crystal prototype AB2C_tI16_140_b_h_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:YB2Rh2C,spaceGroup:I4/mmm,id:mp-12737}
computation
FMgPb in AFLOW crystal prototype A6BC_hR8_148_f_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:H2SeO4,spaceGroup:P2_12_12_1,id:mp-23866}
computation
ErH in AFLOW crystal prototype AB3_hP24_165_f_adg (H3Ho). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li4Mn3Sb(PO4)4,spaceGroup:Pm,id:mp-767241}
computation
Reference Data From Materials Project: {formula:K5As2Au,spaceGroup:P6_3/mmc,id:mp-8683}
computation
CaIrO in AFLOW crystal prototype ABC3_oC20_63_c_a_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CaOSi in AFLOW crystal prototype AB3C_cI40_204_ab_g_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
PtSb in AFLOW crystal prototype A3B_tI16_139_cde_e (Al3Zr). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BaFeGeO in AFLOW crystal prototype A2BC2D7_tP24_113_e_a_e_cef (Akermanite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ba23U8O48,spaceGroup:Fm-3m,id:mp-530905}
computation
CdCuF in AFLOW crystal prototype ABC4_tI24_140_a_d_l. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiSn2P3O10,spaceGroup:P2_1/c,id:mp-684493}
computation
ErMg in AFLOW crystal prototype A5B24_cI58_217_ac_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:WBr5,spaceGroup:C2/m,id:mp-29554}
computation
TlYb in AFLOW crystal prototype A3B8_aP22_2_be2i_8i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GeRuTb in AFLOW crystal prototype A13B4C3_cP40_223_ak_e_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Rb2Mn(PO3)4,spaceGroup:P2_1/c,id:mp-566720}
computation
Reference Data From Materials Project: {formula:Sr(SbO3)2,spaceGroup:P-31m,id:mp-9126}
computation
Reference Data From Materials Project: {formula:YMgGa,spaceGroup:P-62m,id:mp-5590}
computation
Reference Data From Materials Project: {formula:Sr2YAlCu2O7,spaceGroup:I2cm,id:mp-643741}
computation
Reference Data From Materials Project: {formula:TaS,spaceGroup:P-6m2,id:mp-10628}
computation
NaOTe in AFLOW crystal prototype A2B7C2_oI44_74_ac_ehj_bd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Na3PO4,spaceGroup:P-42_1c,id:mp-4223}
computation
SnTi in AFLOW crystal prototype A5B6_oI44_71_efgm_ehkm. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Sb11S18,spaceGroup:P1,id:mp-753921}
computation
OOs in AFLOW crystal prototype A4B_mC20_15_2f_e (O4Os, ICSD #23803). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NdSi,spaceGroup:Pmcn,id:mp-9967}
computation
Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-777093}
computation
Reference Data From Materials Project: {formula:Na2MoSeO6,spaceGroup:P2_13,id:mp-567030}
computation
CdP in AFLOW crystal prototype AB2_oP12_33_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Re3(SeBr)7,spaceGroup:P31c,id:mp-680015}
computation
Zr in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ClFSb in AFLOW crystal prototype A3B2C_tI48_79_3c_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
NiSiTb in AFLOW crystal prototype AB2C_oC16_63_c_2c_c (metallic; Ba1Cu1Sn2, ICSD #58647). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037}
computation
Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:C2/c,id:mp-766669}
computation
CrGdO in AFLOW crystal prototype ABC4_tI24_141_a_b_h (Zircon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AsRe in AFLOW crystal prototype A7B3_cI40_229_df_e (Ir3Ge7). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NpCl3,spaceGroup:P6_3/m,id:mp-23278}
computation
GaLa in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FeSb in AFLOW crystal prototype AB2_oP6_58_a_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CuOTiZr in AFLOW crystal prototype AB5CD_oP32_19_a_5a_a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:InPd3,spaceGroup:Pm-3m,id:mp-31337}
computation
Reference Data From Materials Project: {formula:Bi2TeSe2,spaceGroup:R-3m,id:mp-31406}
computation
NaOP in AFLOW crystal prototype A5B10C3_mC72_15_a2f_5f_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:K3Li5Al6Si10(O5F)6,spaceGroup:P-1,id:mp-735910}
computation
LiOSn in AFLOW crystal prototype A8B6C_hR15_148_cf_f_a (metal-oxide; Li8O6Sn1, ICSD #1180). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:SnS2,spaceGroup:P6_3mc,id:mp-9984}
computation
Reference Data From Materials Project: {formula:ReIr3,spaceGroup:P6_3/mmc,id:mp-867792}
computation
Reference Data From Materials Project: {formula:Ca5Al11TlSi13O48,spaceGroup:P1,id:mp-703276}
computation
Reference Data From Materials Project: {formula:YbSb,spaceGroup:Fm-3m,id:mp-1916}
computation
CORb in AFLOW crystal prototype AB4C4_cP9_215_a_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cr2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-19631}
computation
HORbSe in AFLOW crystal prototype A3B6CD2_oP48_19_3a_6a_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
NaOTa in AFLOW crystal prototype AB3C_cP5_221_a_c_b (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CePdSn in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ni1Sn1Tb1, ICSD #54301). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Sb3Au,spaceGroup:Im-3m,id:mp-29665}
computation
Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098}
computation
Reference Data From Materials Project: {formula:CaPd2,spaceGroup:Fd-3m,id:mp-833}
computation
BeOSSiZn in AFLOW crystal prototype A3B12CD3E4_cP46_218_c_i_a_d_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:RbNa3Mo2H18O17,spaceGroup:P6_3/m,id:mp-735488}
computation
Reference Data From Materials Project: {formula:Rb2H6Pt,spaceGroup:Fm-3m,id:mp-643101}
computation
SiW in AFLOW crystal prototype A2B_tI6_139_e_a (MoSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cu3N,spaceGroup:Pm-3m,id:mp-1933}
computation
Reference Data From Materials Project: {formula:Na3In,spaceGroup:I4/mmm,id:mp-864758}
computation
Reference Data From Materials Project: {formula:MnSiNi,spaceGroup:Pmnb,id:mp-20949}
computation
Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Pnma,id:mp-767172}
computation
Reference Data From Materials Project: {formula:UTe3Pb2O11,spaceGroup:P2_1/c,id:mp-559937}
computation
BrRbZn in AFLOW crystal prototype A4B2C_oP28_33_4a_2a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AgOTe in AFLOW crystal prototype AB3C_mP40_14_2e_6e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ca5B3O9F,spaceGroup:Cm,id:mp-6632}
computation
AuBaP in AFLOW crystal prototype ABC_hP6_194_c_a_d (metallic; Ba1Pb1Zn1, ICSD #106315). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CeGePd in AFLOW crystal prototype AB2C2_tI10_139_a_e_d (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:YAgSn,spaceGroup:P6_3mc,id:mp-5729}
computation
LaOSb in AFLOW crystal prototype A9B5C5_tP38_85_c2g_cg_cg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TaO2,spaceGroup:I4_1/a,id:mp-683983}
computation
Reference Data From Materials Project: {formula:Ce4In8Ni7,spaceGroup:Cmmm,id:mp-580324}
computation
Reference Data From Materials Project: {formula:CdSe,spaceGroup:F-43m,id:mp-2691}
computation
BaIrO in AFLOW crystal prototype ABC3_cP5_221_a_b_c (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P2_12_12_1,id:mp-762698}
computation
LiN in AFLOW crystal prototype A3B_hP4_191_bc_a (Li3 Ni). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ce3SiCuSe7,spaceGroup:P6_3,id:mp-571472}
computation
EuNiSi in AFLOW crystal prototype A3B6C2_cI44_229_e_h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GdPd in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GeIrSe in AFLOW crystal prototype A3B2C3_cP32_200_j_i_k. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CdInSe in AFLOW crystal prototype AB2C4_tP7_111_a_f_n (E31 (beta-Ag2HgI4) (obsolete)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CTa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Mg16Si8HO32,spaceGroup:P1,id:mp-707521}
computation
CdPSr in AFLOW crystal prototype A2B2C_hP5_164_d_d_a (metal-nitride; Li2N2Zr1, ICSD #16231). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Na3NiPCO7,spaceGroup:P2_1,id:mp-773241}
computation
CdGeP in AFLOW crystal prototype ABC2_tI16_122_a_b_d (metal carbo-nitride; C1Mg1N2, ICSD #44110). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Gd(CoB)2,spaceGroup:I4/mmm,id:mp-610530}
computation
Reference Data From Materials Project: {formula:Nb3CoS6,spaceGroup:P6_322,id:mp-7116}
computation
HgTe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:ZnPH3O5,spaceGroup:P-1,id:mp-707311}
computation
AlGeNiY in AFLOW crystal prototype A3B2CD3_hP9_189_f_c_b_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
HfNi in AFLOW crystal prototype AB3_hR12_166_ac_eh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:ErNi,spaceGroup:Pmcn,id:mp-567314}
computation
Reference Data From Materials Project: {formula:Si5Pt12,spaceGroup:I4/m,id:mp-16317}
computation
SU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
NiSi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:RbErSeCl2O3,spaceGroup:P2_1/c,id:mp-557019}
computation
Reference Data From Materials Project: {formula:Li3CoSiO5,spaceGroup:P2_1nb,id:mp-763492}
computation
Reference Data From Materials Project: {formula:SbICl8,spaceGroup:P4_1,id:mp-569512}
computation
LiNiSn in AFLOW crystal prototype AB2C_cF16_225_a_c_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
MoOV in AFLOW crystal prototype AB5C_tP14_85_a_cg_c (metal-oxide; Mo1O5V1, ICSD #27315). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GaGdO in AFLOW crystal prototype AB3C6_oC40_36_a_ab_2a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CaCuO in AFLOW crystal prototype A2BC3_oI12_71_e_a_ce (metal-nitride; Ce2Mn1N3, ICSD #50579). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:B3H52C16(NO)12,spaceGroup:Cmm2,id:mp-699412}
computation
Reference Data From Materials Project: {formula:VCr2O4,spaceGroup:Fd-3m,id:mp-769865}
computation
AlBeLaS in AFLOW crystal prototype ABC3D7_hP24_173_a_b_c_b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li4Nb2Fe3Ni3O16,spaceGroup:Cm,id:mp-762913}
computation
Reference Data From Materials Project: {formula:Li2Ni3(P2O7)2,spaceGroup:P2_1,id:mp-868419}
computation
DyLiO in AFLOW crystal prototype ABC2_oP16_62_c_c_2c (metal-oxide; Eu1Li1O2, ICSD #422560). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
NiPuSi in AFLOW crystal prototype A2BC2_tI10_139_d_a_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AgNdPb in AFLOW crystal prototype ABC_hP6_186_b_a_b (metallic; Au1Pr1Sn1, ICSD #54997). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AuEu in AFLOW crystal prototype AB_oP8_62_c_c (metal-boride; B1Co1, ICSD #612863). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CuKOS in AFLOW crystal prototype A3B2C13D3_mC168_15_3f_2f_2e12f_3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cs2CaO2,spaceGroup:Pbcn,id:mp-753803}
computation
Ca in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Zr4(AlC2)3,spaceGroup:P6_3/mmc,id:mp-569326}
computation
Reference Data From Materials Project: {formula:MgAlPd2,spaceGroup:Fm-3m,id:mp-865152}
computation
BaCuOY in AFLOW crystal prototype A2B3C7D_oP13_47_k_cj_aijl_f (1212C [YBa2Cu3O7-x]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CaNaOTa in AFLOW crystal prototype A3B2C9D2_hR16_155_ac_c_ef_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:YInAu2,spaceGroup:Fm-3m,id:mp-22493}
computation
Reference Data From Materials Project: {formula:YNi5,spaceGroup:P6/mmm,id:mp-2152}
computation
NTeU in AFLOW crystal prototype A2BC2_tI10_139_d_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AlZr in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
HoRhSi in AFLOW crystal prototype AB5C3_hP54_176_h_5h_3h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BaCaOW in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
OSc in AFLOW crystal prototype A3B2_cI80_206_e_ad (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
MoTe in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NaH9O5,spaceGroup:P1,id:mp-625483}
computation
GeNiPr in AFLOW crystal prototype A2B2C_tI10_139_e_d_a (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
NbPSTl in AFLOW crystal prototype A2BC10D_mP28_7_2a_a_10a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CoOSb in AFLOW crystal prototype AB4C2_tP28_135_d_gh_h (ZnSb2O4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CuPt in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiLa4FeO8,spaceGroup:Cmmm,id:mp-769842}
computation
GdGeO in AFLOW crystal prototype A2BC5_mP32_14_2e_e_5e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
NbOs in AFLOW crystal prototype A3B_cP8_223_c_a (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NaVSe2,spaceGroup:R-3m,id:mp-3567}
computation
Reference Data From Materials Project: {formula:Sc5Sn3,spaceGroup:P6_3/mcm,id:mp-17695}
computation
HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
PdSr in AFLOW crystal prototype A5B_hP6_191_cg_a (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
RuZr in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiP3W2O13,spaceGroup:C2/c,id:mp-763650}
computation
Reference Data From Materials Project: {formula:Er5NiPb3,spaceGroup:P6_3/mcm,id:mp-570864}
computation
CTc in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li5Ni5(SbO6)2,spaceGroup:C2,id:mp-770990}
computation
NiPS in AFLOW crystal prototype ABC3_mC20_12_g_i_ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:MgB4,spaceGroup:Pmnb,id:mp-365}
computation
Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ce3InC,spaceGroup:Pm-3m,id:mp-20992}
computation
Reference Data From Materials Project: {formula:UH12C2S2N6O13,spaceGroup:C2/c,id:mp-722353}
computation
Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:C2/c,id:mp-776623}
computation
Reference Data From Materials Project: {formula:CsH24Rh(SO10)2,spaceGroup:Pa3,id:mp-707209}
computation
GaHgS in AFLOW crystal prototype A2BC4_tI14_82_ac_b_g (CdAl2S4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767878}
computation
BNiY in AFLOW crystal prototype A6B12C_hR19_166_h_fh_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:H12C4S3(N3Cl2)2,spaceGroup:P1,id:mp-677337}
computation
Reference Data From Materials Project: {formula:SmMnO3,spaceGroup:Pbnm,id:mp-25026}
computation
LaNiP in AFLOW crystal prototype AB5C3_oC36_63_c_a2f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:P4_122,id:mp-778060}
computation
Reference Data From Materials Project: {formula:FeH9C3N7O2,spaceGroup:P2_1/c,id:mp-542702}
computation
MgY in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:In2O3,spaceGroup:Ia3,id:mp-22598}
computation
Reference Data From Materials Project: {formula:Na2FeBAsO7,spaceGroup:P2_1/m,id:mp-771805}
computation
Reference Data From Materials Project: {formula:ScSiPt,spaceGroup:Pmnb,id:mp-9225}
computation
Reference Data From Materials Project: {formula:Mn3Cr(PO4)4,spaceGroup:Pm,id:mp-775395}
computation
Reference Data From Materials Project: {formula:Mg5(Si8Pd5)2,spaceGroup:F-43m,id:mp-634984}
computation
CuHfSi in AFLOW crystal prototype AB4C4_mC18_12_a_2i_2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:DySe,spaceGroup:Fm-3m,id:mp-814}
computation
Reference Data From Materials Project: {formula:Tm(BO2)3,spaceGroup:Pmcn,id:mp-680717}
computation
Reference Data From Materials Project: {formula:LiCr3O8,spaceGroup:Pnma,id:mp-772513}
computation
CFHOSe in AFLOW crystal prototype A6B5C3D3E_aP36_2_6i_5i_3i_3i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ErRe in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ClGaHg in AFLOW crystal prototype A8B2C3_mP52_14_8e_2e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cs2TeI6,spaceGroup:Fm-3m,id:mp-540957}
computation
Reference Data From Materials Project: {formula:Si3As4,spaceGroup:P-43m,id:mp-570744}
computation
Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:Cc,id:mp-773684}
computation
BaNiOW in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BCr in AFLOW crystal prototype A3B5_tI32_140_ah_cl. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FePt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CuSiTb in AFLOW crystal prototype A2B2C_tI10_139_d_e_a (metallic; Ba1Mn2Sn2, ICSD #405). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li2VGa3O8,spaceGroup:P1,id:mp-771679}
computation
BLiPd in AFLOW crystal prototype AB2C3_cP24_212_a_c_d (Al2Mo3C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FNaNbO in AFLOW crystal prototype ABC6D15_oC46_38_b_b_2a2d_2ab4d2e (NaNb6O15F). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Re in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CaH12(IO7)2,spaceGroup:C2/c,id:mp-698021}
computation
Reference Data From Materials Project: {formula:HfScRh2,spaceGroup:Fm-3m,id:mp-865041}
computation
BrHNiO in AFLOW crystal prototype A2B12CD14_hP29_147_d_2g_a_d2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CLaPb in AFLOW crystal prototype AB3C_cP5_221_b_c_a (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
HLiNNa in AFLOW crystal prototype A6BC3D2_tP48_84_3k_j_jk_afi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:SrSnP,spaceGroup:P4/nmm,id:mp-8539}
computation
Reference Data From Materials Project: {formula:Ca4CN4,spaceGroup:Pmnb,id:mp-5251}
computation
FeW in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BGd in AFLOW crystal prototype A6B_cP7_221_e_b (CaB6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Dy2V2O7,spaceGroup:Fd-3m,id:mp-642823}
computation
CCuHN in AFLOW crystal prototype A2B4C3D5_hP28_186_ab_bc_c_2a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:PuH8(SO6)2,spaceGroup:Pcmn,id:mp-24478}
computation
Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:C222_1,id:mp-757142}
computation
HO in AFLOW crystal prototype A2B_mP36_4_12a_6a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AgCaP in AFLOW crystal prototype ABC_hP9_189_f_g_bc (metallic; Mg1Sn1Yb1, ICSD #54344). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:SmI3,spaceGroup:P6_3/mmc,id:mp-867893}
computation
AlMoS in AFLOW crystal prototype AB4C8_cF52_216_a_e_2e (GaMo4S8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LuZnRh2,spaceGroup:Fm-3m,id:mp-865566}
computation
Reference Data From Materials Project: {formula:MoAs2O7,spaceGroup:P2_1/c,id:mp-505127}
computation
CoOS in AFLOW crystal prototype AB4C_oC24_63_a_fg_c (MgSO4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TlOF,spaceGroup:Cm,id:mp-685515}
computation
CoCuSSi in AFLOW crystal prototype AB2C4D_tI16_121_a_d_i_b (Stannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CaCu in AFLOW crystal prototype AB5_hP6_191_a_cg (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
NSc in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571646}
computation
Reference Data From Materials Project: {formula:Pr2In,spaceGroup:P6_3/mmc,id:mp-19854}
computation
AuGdSn in AFLOW crystal prototype A2B2C_tP10_127_g_h_a (metallic; Ni2Sn1Zr2, ICSD #54303). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:P2_12_12_1,id:mp-762491}
computation
Reference Data From Materials Project: {formula:Li4MoO5,spaceGroup:I4,id:mp-699343}
computation
Reference Data From Materials Project: {formula:CaU(MoO4)4,spaceGroup:P2/c,id:mp-567297}
computation
FeHfSi in AFLOW crystal prototype A16B6C7_cF116_225_2f_e_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AgSbTe in AFLOW crystal prototype ABC2_hR4_166_a_b_c (rocksalt derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GdKOP in AFLOW crystal prototype ABC12D4_mP36_4_a_a_12a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pbcn,id:mp-775938}
computation
Reference Data From Materials Project: {formula:ZnH8C2N4(ClO)2,spaceGroup:P-1,id:mp-24664}
computation
Reference Data From Materials Project: {formula:YMgIn,spaceGroup:P-62m,id:mp-21503}
computation
Reference Data From Materials Project: {formula:YbIn4Pd,spaceGroup:Ccmm,id:mp-567404}
computation
Reference Data From Materials Project: {formula:YbMgPd,spaceGroup:Pmnb,id:mp-11098}
computation
Reference Data From Materials Project: {formula:NpCdPt2,spaceGroup:Fm-3m,id:mp-864787}
computation
Reference Data From Materials Project: {formula:Li6Bi3P8O29,spaceGroup:Cc,id:mp-26327}
computation
Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ba2CaTl2(CuO4)2,spaceGroup:I4/mmm,id:mp-6885}
computation
CFHNOP in AFLOW crystal prototype A2BC12D6E3F_mC100_8_2ab_2a_12b_2a5b_2a2b_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FLiZr in AFLOW crystal prototype A8B4C_oP52_62_2c3d_2d_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiVP4(H2O3)6,spaceGroup:C2/c,id:mp-780505}
computation
Reference Data From Materials Project: {formula:Ac2CuSn,spaceGroup:Fm-3m,id:mp-865470}
computation
Reference Data From Materials Project: {formula:H8C2NCl,spaceGroup:P2_1/m,id:mp-570388}
computation
FeTh in AFLOW crystal prototype A17B2_hR19_166_cdfh_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:DyCrO4,spaceGroup:I4_1/amd,id:mp-18754}
computation
MnOY in AFLOW crystal prototype AB3C_oP20_62_a_cd_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GdOTi in AFLOW crystal prototype A2B7C2_cF88_227_c_af_d (Pyrochlore Iridate). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BaCaOTe in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_460626298310_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_460626298310_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points).
computation
Reference Data From Materials Project: {formula:H4NClO5,spaceGroup:P2_1cn,id:mp-720615}
computation
LiOSi in AFLOW crystal prototype A2B5C2_oC36_37_d_c2d_d (Li2Si2O5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ta2Mn3O8,spaceGroup:I4_1/a,id:mp-31909}
computation
BrPbSe in AFLOW crystal prototype A6B4C_oI22_44_3c_abc_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:K4BeP2,spaceGroup:R-3m,id:mp-9872}
computation
Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:R-3m,id:mp-715558}
computation
FePt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ni23Te42,spaceGroup:P-1,id:mp-684997}
computation
Reference Data From Materials Project: {formula:Na4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-559084}
computation
AuLuSb in AFLOW crystal prototype A3B3C4_cI40_220_a_b_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CsPbF3,spaceGroup:Pm-3m,id:mp-5811}
computation
Reference Data From Materials Project: {formula:CsNO2,spaceGroup:P3_121,id:mp-3288}
computation
Reference Data From Materials Project: {formula:Li3MnV4O12,spaceGroup:C2,id:mp-775229}
computation
ClKTa in AFLOW crystal prototype A9B2C3_mC56_12_g2i3j_j_ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:P2Pb3O8,spaceGroup:P-3,id:mp-758234}
computation
Reference Data From Materials Project: {formula:CaTa2O6,spaceGroup:Pm3,id:mp-554038}
computation
Reference Data From Materials Project: {formula:AlVMoO7,spaceGroup:Pmcn,id:mp-25709}
computation
Reference Data From Materials Project: {formula:Li2CePb,spaceGroup:Fm-3m,id:mp-865932}
computation
Reference Data From Materials Project: {formula:CeBi,spaceGroup:P4/mmm,id:mp-635471}
computation
Reference Data From Materials Project: {formula:LiInPt2,spaceGroup:Fm-3m,id:mp-862774}
computation
FLa in AFLOW crystal prototype A3B_hP24_165_adg_f (H3Ho). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
OPW in AFLOW crystal prototype A8B2C_oP44_62_4c2d_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_693140200195_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_693140200195_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points).
computation
Reference Data From Materials Project: {formula:CsTi2Cl7,spaceGroup:P2_1/m,id:mp-505663}
computation
Reference Data From Materials Project: {formula:Al8(Pb3O7)3,spaceGroup:Pa3,id:mp-13875}
computation
Vacancy Diffusion Properties from DFT Calculation: He, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-23156) because the author said they use similar DFT input parameters as the items in the Materials Project.
computation
FeOP in AFLOW crystal prototype AB4C_hP18_181_c_k_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FKY in AFLOW crystal prototype A5B2C_oP32_33_5a_2a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
HOS in AFLOW crystal prototype A2B4C_mC28_15_f_2f_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Tc3Rh,spaceGroup:P6_3/mmc,id:mp-861626}
computation
Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
InSr in AFLOW crystal prototype A3B_oC16_63_cg_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CaAu5,spaceGroup:F-43m,id:mp-568920}
computation
Reference Data From Materials Project: {formula:Sr,spaceGroup:P6/mmm,id:mp-19858}
computation
Reference Data From Materials Project: {formula:KLaCr2O8,spaceGroup:P2_1/c,id:mp-560078}
computation
Reference Data From Materials Project: {formula:Er7Rh3,spaceGroup:P6_3mc,id:mp-30612}
computation
Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:Ia-3d,id:mp-757914}
computation
Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pbnm,id:mp-625676}
computation
Reference Data From Materials Project: {formula:YbTmPt2,spaceGroup:Fm-3m,id:mp-865415}
computation
Reference Data From Materials Project: {formula:Sr(Ni2Sn)2,spaceGroup:I4/mcm,id:mp-18127}
computation
Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:P1,id:mp-767056}
computation
HoMg in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cr5S6,spaceGroup:P-31c,id:mp-1311}
computation
LaMoO in AFLOW crystal prototype A3BC7_oP44_62_cd_c_c3d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NaPH4SO8,spaceGroup:P2_1,id:mp-757203}
computation
Reference Data From Materials Project: {formula:Li3P11(H3N)17,spaceGroup:P-1,id:mp-722502}
computation
CoFeSi in AFLOW crystal prototype A2BC_cF16_225_c_a_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Bi2SeO2,spaceGroup:I4/mmm,id:mp-552098}
computation
Reference Data From Materials Project: {formula:Li5WNO4,spaceGroup:Ccm2_1,id:mp-772397}
computation
Reference Data From Materials Project: {formula:ScSi2,spaceGroup:P6/mmm,id:mp-2841}
computation
Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098}
computation
Reference Data From Materials Project: {formula:EuVO3,spaceGroup:Pm-3m,id:mp-769926}
computation
OWZn in AFLOW crystal prototype A4BC_mP12_13_2g_e_f (MgO4W, ICSD #67903). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ta2SnO7,spaceGroup:C2/c,id:mp-27553}
computation
Reference Data From Materials Project: {formula:Ca2Ru2O7,spaceGroup:Fd-3m,id:mp-554638}
computation
BCClHNO in AFLOW crystal prototype A2B2CD10EF3_aP38_2_2i_2i_i_10i_i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TmRh2,spaceGroup:Fd-3m,id:mp-30865}
computation
Reference Data From Materials Project: {formula:Mn4C15S4O15,spaceGroup:P2_1/c,id:mp-704101}
computation
Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:P2_12_12_1,id:mp-766764}
computation
Reference Data From Materials Project: {formula:CsSmSiS4,spaceGroup:P2_12_12_1,id:mp-561635}
computation
CdI in AFLOW crystal prototype AB2_hP24_156_4a4b_4a4b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TiSiRu2,spaceGroup:Fm-3m,id:mp-865681}
computation
Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:Pn2n,id:mp-765037}
computation
HfRe in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GaHo in AFLOW crystal prototype A2B_hP3_191_c_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:R-3c,id:mp-762903}
computation
Reference Data From Materials Project: {formula:Na10CaSn12,spaceGroup:I-43m,id:mp-30252}
computation
AuCrS in AFLOW crystal prototype ABC2_hR4_166_a_b_c (metal-oxide; Al1Cu1O2, ICSD #25593). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ta21Te13,spaceGroup:P6mm,id:mp-680343}
computation
Reference Data From Materials Project: {formula:V5CuO12,spaceGroup:C2,id:mp-777235}
computation
Reference Data From Materials Project: {formula:Li2Fe(PO3)4,spaceGroup:C2/c,id:mp-31817}
computation
Reference Data From Materials Project: {formula:V2CuO6,spaceGroup:P-1,id:mp-741706}
computation
Reference Data From Materials Project: {formula:In2Se,spaceGroup:Pmnn,id:mp-627397}
computation
EuNaS in AFLOW crystal prototype ABC2_hR4_166_a_b_c (rocksalt derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Y2AgIr,spaceGroup:Fm-3m,id:mp-866160}
computation
Reference Data From Materials Project: {formula:Sm13Cd58,spaceGroup:P6_3/mmc,id:mp-582240}
computation
Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-763233}
computation
BiLiYb in AFLOW crystal prototype ABC_hP24_186_bc_bc_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:V2OF5,spaceGroup:C2,id:mp-777328}
computation
Reference Data From Materials Project: {formula:Li3In2(PO4)3,spaceGroup:R-3,id:mp-6425}
computation
Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-779822}
computation
OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cu4Te5(ClO3)4,spaceGroup:P4/n,id:mp-558364}
computation
Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-769459}
computation
Reference Data From Materials Project: {formula:CrP4,spaceGroup:C2/c,id:mp-7302}
computation
Reference Data From Materials Project: {formula:ZnH18Ru2Br7N6,spaceGroup:P2_1/m,id:mp-707342}
computation
Reference Data From Materials Project: {formula:Li3Fe5O12,spaceGroup:P1,id:mp-763871}
computation
GeMgO in AFLOW crystal prototype ABC3_hR10_148_c_c_f (Ilmenite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:BaTi7O14,spaceGroup:P-1,id:mp-757266}
computation
Reference Data From Materials Project: {formula:CeBi,spaceGroup:Fm-3m,id:mp-23285}
computation
Reference Data From Materials Project: {formula:Li2(NiO2)3,spaceGroup:P-1,id:mp-762915}
computation
CoZr in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:MoP4C5S3O5,spaceGroup:P2_1/c,id:mp-643086}
computation
Reference Data From Materials Project: {formula:Pr2O3,spaceGroup:Ia3,id:mp-16705}
computation
CdCuEr in AFLOW crystal prototype A2BC_oC16_63_g_c_c (metallic; Cd2Cu1Er1, ICSD #99139). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
SeY in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AgCuYb in AFLOW crystal prototype AB4C_cF24_216_a_e_c (metallic; In1Ni4Zr1, ICSD #59462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CaHoRh2,spaceGroup:Fm-3m,id:mp-866283}
computation
Reference Data From Materials Project: {formula:C2IO,spaceGroup:P4_32_12,id:mp-652200}
computation
PbS in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:UTa2O8,spaceGroup:P-31m,id:mp-27862}
computation
AgLiSn in AFLOW crystal prototype A2BC_cF16_225_c_a_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Rb9Fe2Se7,spaceGroup:P2_13,id:mp-14892}
computation
Reference Data From Materials Project: {formula:NaZr2(AsO4)3,spaceGroup:R-3c,id:mp-553912}
computation
Reference Data From Materials Project: {formula:MgSn4Ru,spaceGroup:I4/mcm,id:mp-20202}
computation
Reference Data From Materials Project: {formula:CoO2,spaceGroup:Cm2e,id:mp-849598}
computation
Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:Pm,id:mp-779094}
computation
SbU in AFLOW crystal prototype A2B_tP6_129_ac_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GeSSr in AFLOW crystal prototype AB4C2_mP14_11_e_2ef_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:ZnH12N4(ClO4)2,spaceGroup:F-43m,id:mp-23998}
computation
Reference Data From Materials Project: {formula:Li2Mn(SiO3)2,spaceGroup:C2/c,id:mp-767686}
computation
Reference Data From Materials Project: {formula:LiCo2P3O10,spaceGroup:P2_1/m,id:mp-25660}
computation
CoPYb in AFLOW crystal prototype A4B12C_cI34_204_c_g_a (LaFe4P12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BaFeOY in AFLOW crystal prototype AB2C5D_oP18_51_a_2f_2efj_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ba2UMnO6,spaceGroup:Fm-3m,id:mp-25003}
computation
AlOY in AFLOW crystal prototype AB3C_oP20_62_a_cd_c (CaTiO3 Pnma Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li3MnF7,spaceGroup:R3m,id:mp-765198}
computation
CaMnOW in AFLOW crystal prototype A2BC6D_mP20_14_e_a_3e_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GaHo in AFLOW crystal prototype A3B5_hP16_193_g_dg (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li9Mn7(PO4)12,spaceGroup:P1,id:mp-778041}
computation
Reference Data From Materials Project: {formula:Ho2SiSeO4,spaceGroup:Pbcm,id:mp-18584}
computation
AlCe in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
IPdRb in AFLOW crystal prototype A6BC2_cF36_225_e_a_c (K2PtCl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GeMnSc in AFLOW crystal prototype A6B6C_oC26_65_ghk_lm_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P1,id:mp-777196}
computation
Reference Data From Materials Project: {formula:Li6V2C4SO16,spaceGroup:Fd3,id:mp-777141}
computation
CeCuMg in AFLOW crystal prototype AB9C2_hP24_194_c_abdk_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li5MnO4,spaceGroup:Cc2e,id:mp-775467}
computation
Reference Data From Materials Project: {formula:LaTm(Ge2Ir)2,spaceGroup:Immm,id:mp-16965}
computation
AsSe in AFLOW crystal prototype A2B3_mP20_14_2e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li5(CoO3)2,spaceGroup:P1,id:mp-763696}
computation
Reference Data From Materials Project: {formula:Al12Re,spaceGroup:Im3,id:mp-1648}
computation
Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-754308}
computation
Reference Data From Materials Project: {formula:LaFe12O19,spaceGroup:Ccmm,id:mp-642036}
computation
CSiY in AFLOW crystal prototype AB3C5_hP18_193_b_g_dg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CoMnO in AFLOW crystal prototype ABC3_hR10_148_c_c_f (Ilmenite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AuClCs in AFLOW crystal prototype AB3C_tI20_139_ab_eh_d (AuCsCl3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ba2TmNbO6,spaceGroup:Fm-3m,id:mp-12642}
computation
Reference Data From Materials Project: {formula:Na2TlSb,spaceGroup:Fm-3m,id:mp-866132}
computation
CoGa in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:V2S2O11,spaceGroup:P2_1/c,id:mp-504870}
computation
Reference Data From Materials Project: {formula:Sr2CuF6,spaceGroup:P-4b2,id:mp-540812}
computation
ErGe in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FMg in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CeISi in AFLOW crystal prototype ABC_mC12_12_i_i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:HoAsO4,spaceGroup:P2_1/c,id:mp-777787}
computation
ClIn in AFLOW crystal prototype AB_oC8_36_a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Pu in AFLOW crystal prototype A_oF8_70_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Pb2O3,spaceGroup:Pm2_1n,id:mp-754071}
computation
Reference Data From Materials Project: {formula:Pu2Mg,spaceGroup:Fm-3m,id:mp-21152}
computation
CuHo in AFLOW crystal prototype A2B_oI12_74_h_e (KHg2/CeCu2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CaLiOSiSr in AFLOW crystal prototype AB4C8D2E_oP64_57_a_2e_2d3e_cd_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AlBaGe in AFLOW crystal prototype A2B5C7_mC56_12_2i_ghij_5ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:PrB2Rh2C,spaceGroup:I4/mmm,id:mp-568924}
computation
MoSe in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BUV in AFLOW crystal prototype A4BC_oP24_55_4g_h_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
LaMnO in AFLOW crystal prototype ABC3_cP5_221_a_b_c (Cubic Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CClFI in AFLOW crystal prototype ABC4D_oC56_64_f_f_2fg_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ca,spaceGroup:Pm-3m,id:mp-10683}
computation
MnOSbSr in AFLOW crystal prototype A3B2C2D2_tI18_139_ad_c_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LaCuSn,spaceGroup:P6_3/mmc,id:mp-20024}
computation
BaCuSn in AFLOW crystal prototype ABC2_oC16_63_c_c_2c (metallic; Ba1Cu1Sn2, ICSD #58647). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:La2MoO6,spaceGroup:P2_1/c,id:mp-25581}
computation
AsFNS in AFLOW crystal prototype A2B12C2D3_mC76_5_abc_12c_2c_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FKNaSi in AFLOW crystal prototype A6BCD_oP36_62_2c2d_c_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GeRhU in AFLOW crystal prototype A2B2C_tP10_129_bc_ac_c (metallic; Nd1Ni2Sn2, ICSD #160053). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
PdSbYb in AFLOW crystal prototype ABC_oP12_62_c_c_c (metallic; Ni1Sn1Tb1, ICSD #54301). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Na3Ga3(TeO6)2,spaceGroup:Ia-3d,id:mp-556143}
computation
RuSiTh in AFLOW crystal prototype A2B2C_tI10_139_d_e_a (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:PtI4,spaceGroup:Pbca,id:mp-669496}
computation
AsSr in AFLOW crystal prototype A4B3_oF56_43_2b_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Sc2Al,spaceGroup:P6_3/mmc,id:mp-11220}
computation
Reference Data From Materials Project: {formula:CoF3,spaceGroup:Pm-3m,id:mp-559435}
computation
AsCsOTi in AFLOW crystal prototype ABC5D_oP64_33_2a_2a_10a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ta5Ga3,spaceGroup:P6_3/mcm,id:mp-30668}
computation
Reference Data From Materials Project: {formula:SrCuH4(CO2)4,spaceGroup:P2/c,id:mp-600520}
computation
Reference Data From Materials Project: {formula:Nd(FeGe)2,spaceGroup:I4/mmm,id:mp-20785}
computation
Reference Data From Materials Project: {formula:Na2CrAsCO7,spaceGroup:P2_1/m,id:mp-771511}
computation
InNaS in AFLOW crystal prototype AB3C3_mC56_15_f_2e2f_3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
HOPbS in AFLOW crystal prototype A2B8C4D_aP30_2_2i_8i_4i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li2Mn3ZnO8,spaceGroup:P2_13,id:mp-704943}
computation
Reference Data From Materials Project: {formula:BaLa2Cl8,spaceGroup:C2/m,id:mp-771973}
computation
Reference Data From Materials Project: {formula:LiVBO3,spaceGroup:P-6,id:mp-769817}
computation
Reference Data From Materials Project: {formula:B4C,spaceGroup:R-3m,id:mp-696746}
computation
BKOPZn in AFLOW crystal prototype ABC8D2E_mC104_15_f_2e_8f_2f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Na6NiO4,spaceGroup:P4_2/nmc,id:mp-763977}
computation
AlPu in AFLOW crystal prototype A4B_oI20_74_aeh_e (Al4U). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
NaS in AFLOW crystal prototype AB_hP8_194_ac_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
PrTe in AFLOW crystal prototype A3B4_cI28_220_a_c (Th3P4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:SbN3(O3F)3,spaceGroup:Cmc2_1,id:mp-769338}
computation
Reference Data From Materials Project: {formula:Ho(SiPt)2,spaceGroup:P4/nmm,id:mp-16377}
computation
TeTi in AFLOW crystal prototype A2B_hP3_164_d_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:USbTe,spaceGroup:P4/nmm,id:mp-7935}
computation
Reference Data From Materials Project: {formula:Li10Mn5Fe3O16,spaceGroup:P1,id:mp-765033}
computation
PtZr in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LuNi5,spaceGroup:P6/mmm,id:mp-11491}
computation
HInOS in AFLOW crystal prototype A10B2C17D3_aP64_2_10i_abi_17i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ag2O,spaceGroup:P-3m1,id:mp-7711}
experiment
Experimental data collected from reference material at the University of Minnesota.
computation
FIPb in AFLOW crystal prototype ABC_tP6_129_a_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NdB6,spaceGroup:Pm-3m,id:mp-1929}
computation
Reference Data From Materials Project: {formula:Rb2RhF6,spaceGroup:P-3m1,id:mp-22214}
computation
Reference Data From Materials Project: {formula:PrNiSn,spaceGroup:P-62m,id:mp-22376}
computation
Reference Data From Materials Project: {formula:Cu,spaceGroup:Fm-3m,id:mp-30}
computation
Reference Data From Materials Project: {formula:Cs2TlVF6,spaceGroup:Fm-3m,id:mp-557533}
computation
Reference Data From Materials Project: {formula:RbUN3O11,spaceGroup:R-3c,id:mp-6330}
computation
NdSb in AFLOW crystal prototype AB2_oC24_64_f_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
MgOSi in AFLOW crystal prototype AB3C_mC40_15_2e_3f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:GdCuGe,spaceGroup:P6_3mc,id:mp-13212}
computation
NaSTb in AFLOW crystal prototype AB2C_hR4_166_a_c_b (AlLiO2 ternary oxide (R. Friedrich), ICSD #28288). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Nb5Sb4,spaceGroup:I4/m,id:mp-274}
computation
Reference Data From Materials Project: {formula:EuZnSn,spaceGroup:Pmnb,id:mp-11040}
computation
BiFeO in AFLOW crystal prototype ABC3_hR10_161_a_a_b (metal-oxide; Na1Nb1O3, ICSD #9645). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AsBaFe in AFLOW crystal prototype A2BC2_tI10_139_e_a_d (metal-oxide; Bi1Ce2O2, ICSD #9099). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BaGeO in AFLOW crystal prototype AB4C9_hP42_150_e_adfg_f4g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ba2YIrO6,spaceGroup:Fm-3m,id:mp-15888}
computation
Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P31c,id:mp-26725}
computation
CoDy in AFLOW crystal prototype A5B_oC12_65_aeh_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
PdSnTb in AFLOW crystal prototype A2BC_cF16_225_c_a_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CoTa in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NiSn2H12(OF)6,spaceGroup:P-1,id:mp-735541}
computation
Reference Data From Materials Project: {formula:CSe2S2N2(OF)3,spaceGroup:P2_1/c,id:mp-555329}
computation
Reference Data From Materials Project: {formula:C,spaceGroup:P6/mmm,id:mp-568806}
computation
Reference Data From Materials Project: {formula:Li2Co3SnO8,spaceGroup:P4_332,id:mp-762214}
computation
MgOSi in AFLOW crystal prototype A2B4C_cF56_227_c_e_b (MoNa2O4, ICSD #151970). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BiGaS in AFLOW crystal prototype AB2C4_tP28_126_e_cd_k (BiAl2S4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
PtU in AFLOW crystal prototype A2B_oC12_63_ac_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ClSc in AFLOW crystal prototype A8B5_mC26_12_4i_a2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Zn3(AsO4)2,spaceGroup:P2_1/c,id:mp-15483}
computation
AlCoDy in AFLOW crystal prototype AB2C2_oI10_71_a_f_h (metallic; Ca2Cu2Ga1, ICSD #58885). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:HfGaCo2,spaceGroup:Fm-3m,id:mp-3576}
computation
Reference Data From Materials Project: {formula:NdH12S2NO12,spaceGroup:P2_1/c,id:mp-605694}
computation
Reference Data From Materials Project: {formula:CaRh2,spaceGroup:Fd-3m,id:mp-571262}
computation
GeMgO in AFLOW crystal prototype ABC3_oC20_63_a_c_cf (Post-perovskite/V3AsC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
MnRhSn in AFLOW crystal prototype AB2C_cF16_225_a_c_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ag4Te(NO3)2,spaceGroup:P2_13,id:mp-618375}
computation
Reference Data From Materials Project: {formula:EuH3Pd,spaceGroup:Pm-3m,id:mp-644246}
computation
CoHORe in AFLOW crystal prototype AB8C12D2_aP23_2_a_4i_6i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
IrLa in AFLOW crystal prototype A3B7_hP20_186_c_b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CdGaO in AFLOW crystal prototype AB2C4_cF56_227_a_d_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
MnNaOSi in AFLOW crystal prototype ABC6D2_mC40_15_e_e_3f_f (Esseneite/Diopside). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
DyO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BCrH in AFLOW crystal prototype A6BC16_aP23_2_3i_a_8i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
LiOS in AFLOW crystal prototype A2B7C2_oP44_62_d_3c2d_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TbNiSn,spaceGroup:Pmnb,id:mp-22299}
computation
CaN in AFLOW crystal prototype AB6_oF56_70_a_eh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CdSbYb in AFLOW crystal prototype AB2C2_oC20_36_a_2a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Zn(AuF4)2,spaceGroup:P2_1/c,id:mp-17512}
computation
Reference Data From Materials Project: {formula:H9CSO7F3,spaceGroup:P2_1/c,id:mp-720860}
computation
Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P-6c2,id:mp-868442}
computation
ErRh in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CrN in AFLOW crystal prototype A2B_hP9_162_k_ad (betaV2N). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CsBeF3,spaceGroup:Pnma,id:mp-12262}
computation
Reference Data From Materials Project: {formula:Sr(MnSb)2,spaceGroup:P-3m1,id:mp-2968}
computation
Reference Data From Materials Project: {formula:TiBe2Ir,spaceGroup:Fm-3m,id:mp-866139}
computation
ClFRbSb in AFLOW crystal prototype A3B2C2D_aP24_2_b4i_3i_3i_di. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:ScBIr3,spaceGroup:Pm-3m,id:mp-10113}
computation
Reference Data From Materials Project: {formula:Sr2CoCO3F5,spaceGroup:P2_1/c,id:mp-775735}
computation
Reference Data From Materials Project: {formula:NiMoP,spaceGroup:P-62m,id:mp-7632}
computation
BLuNi in AFLOW crystal prototype A6B2C3_oC22_65_gp_j_ah (metal-boride; B6Er2Ni3, ICSD #65737). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AgCeSb in AFLOW crystal prototype ABC2_tP8_129_b_c_ac (metallic; Bi2La1Li1, ICSD #415728). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
MnOSb in AFLOW crystal prototype AB6C2_hP27_150_e_3g_adf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
MoOSc in AFLOW crystal prototype A3B12C2_oP68_60_cd_6d_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TbMgHg2,spaceGroup:Fm-3m,id:mp-867234}
computation
BaCuOY in AFLOW crystal prototype ABC5D2_oP36_62_c_c_c2d_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
PtSbSi in AFLOW crystal prototype ABC_oP24_61_c_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BiCe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AuBiHo in AFLOW crystal prototype A2BC5_tI32_140_h_a_cl (metallic; Au2Bi1Tb5, ICSD #156956). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BrCuOTe in AFLOW crystal prototype A2B3C6D2_mC26_12_i_ai_ij_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_066954718002_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_066954718002_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points).
computation
Reference Data From Materials Project: {formula:Cr4Cu3Te8,spaceGroup:Imm2,id:mp-675546}
computation
Reference Data From Materials Project: {formula:Pr2S3,spaceGroup:I-42d,id:mp-32692}
computation
NiS in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiNbFeO4,spaceGroup:P4_322,id:mp-771803}
computation
Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:Pna2_1,id:mp-763088}
computation
Reference Data From Materials Project: {formula:Cu(BiO2)2,spaceGroup:P4/ncc,id:mp-505042}
computation
Reference Data From Materials Project: {formula:Li(MoO2)2,spaceGroup:Imcm,id:mp-636380}
computation
CoLu in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GeMgO in AFLOW crystal prototype ABC3_oC20_63_a_c_cf (Post-perovskite/V3AsC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:MnZnO3,spaceGroup:Pnma,id:mp-772528}
computation
FeGeLa in AFLOW crystal prototype AB9C15_hP50_186_b_3c_3cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675}
computation
GeV in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CsNiCl3,spaceGroup:P6_3/mmc,id:mp-22950}
computation
BiTe in AFLOW crystal prototype A4B3_mC42_12_6i_a4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TiAlCu2,spaceGroup:Fm-3m,id:mp-4771}
computation
Reference Data From Materials Project: {formula:CaH12(IO6)2,spaceGroup:F2dd,id:mp-758253}
computation
Reference Data From Materials Project: {formula:V2CrFe,spaceGroup:Fm-3m,id:mp-865490}
computation
Reference Data From Materials Project: {formula:TaSbO4,spaceGroup:Pnan,id:mp-647226}
computation
Reference Data From Materials Project: {formula:K2Be(Si2O5)2,spaceGroup:P2_1/c,id:mp-557802}
computation
AsS in AFLOW crystal prototype AB_mP32_14_4e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
STl in AFLOW crystal prototype A5B2_oP28_19_5a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CeMnSi in AFLOW crystal prototype AB2C2_tI10_139_a_d_e (metallic; Al2Ce1Ga2, ICSD #55789). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:Pm-3m,id:mp-504715}
computation
Reference Data From Materials Project: {formula:LiVF5,spaceGroup:Pn2_1a,id:mp-767672}
computation
OsScTe in AFLOW crystal prototype AB6C2_hP9_189_a_fg_d (metallic; Bi2Fe1Ho6, ICSD #96253). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Be4Si2H2O9,spaceGroup:Cmc2_1,id:mp-707304}
computation
AlGd in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NdSi2Rh3,spaceGroup:P6/mmm,id:mp-29742}
computation
Reference Data From Materials Project: {formula:Ba2SrUO6,spaceGroup:P2_1/c,id:mp-14552}
computation
Reference Data From Materials Project: {formula:NbCu(PO4)2,spaceGroup:P2_1/m,id:mp-774802}
computation
PSnSr in AFLOW crystal prototype ABC_tP6_129_c_c_c (metal-nitride; Ca1Ga1N1, ICSD #2027). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AgMg in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
KP in AFLOW crystal prototype A3B11_oP56_60_cd_c5d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CeSiIr,spaceGroup:P2_13,id:mp-21441}
computation
ClFeW in AFLOW crystal prototype A10BC2_mC52_15_5f_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CrFe2O5,spaceGroup:C2/c,id:mp-769927}
computation
FeTb in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AlNaPSr in AFLOW crystal prototype ABC3D2_mC56_12_2i_gi_4ij_efj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LaCuTeO,spaceGroup:P4/nmm,id:mp-546790}
computation
CHOTh in AFLOW crystal prototype A4B8C12D_mC100_15_2f_4f_6f_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cs4Sn23,spaceGroup:Pm-3n,id:mp-2496}
computation
Be in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BaBiCd in AFLOW crystal prototype AB2C_tI16_139_e_ce_d (metallic; Ba1Bi2Cd1, ICSD #58635). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:PmAl3,spaceGroup:P6_3/mmc,id:mp-862980}
computation
ClNP in AFLOW crystal prototype A2BC_tP32_86_2g_g_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
FeGaV in AFLOW crystal prototype A2BC_cF16_225_c_a_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:V8C7,spaceGroup:P4_332,id:mp-542730}
computation
Reference Data From Materials Project: {formula:LiCu2P,spaceGroup:P-3m1,id:mp-22716}
computation
Reference Data From Materials Project: {formula:Ca2Sb2S5,spaceGroup:P2_1/c,id:mp-29284}
computation
Reference Data From Materials Project: {formula:Co(BiO3)2,spaceGroup:P4_2/mnm,id:mp-769756}
computation
Reference Data From Materials Project: {formula:Yb4Mn2Sn5,spaceGroup:C2/m,id:mp-567248}
computation
Reference Data From Materials Project: {formula:KCa2Be2Al(Si2O5)6,spaceGroup:Ccc2,id:mp-693620}
computation
LaNiO in AFLOW crystal prototype A2BC4_tI14_139_e_a_ce (O4Sr2Ti ternary oxide (R. Friedrich), ICSD #157402). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
OTeTlV in AFLOW crystal prototype A5BCD_oP32_33_5a_a_a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TaO2,spaceGroup:I4_1/a,id:mp-510}
computation
AsY in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ba3WO6,spaceGroup:P1,id:mp-697853}
computation
Reference Data From Materials Project: {formula:PbCN2,spaceGroup:Pmnb,id:mp-19727}
computation
Reference Data From Materials Project: {formula:LaPb6BrO7,spaceGroup:Ccmm,id:mp-560665}
computation
Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Sr4Ru3O10,spaceGroup:Ccme,id:mp-680680}
computation
Reference Data From Materials Project: {formula:Na2SiBiCO7,spaceGroup:P2_1/m,id:mp-771168}
computation
Reference Data From Materials Project: {formula:Li7NiOF7,spaceGroup:Cm,id:mp-766721}
computation
Reference Data From Materials Project: {formula:CsK2CoO2,spaceGroup:I4/mmm,id:mp-554962}
computation
MgNbO in AFLOW crystal prototype A3B6C11_hP20_164_ad_i_dfi. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ErFe in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GeHoSn in AFLOW crystal prototype ABC_oC12_63_c_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
MnNTh in AFLOW crystal prototype AB3C2_oI12_71_a_ce_e (metal-nitride; Ce2Mn1N3, ICSD #50579). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:MnOF,spaceGroup:Pm,id:mp-779958}
computation
MgTl in AFLOW crystal prototype A5B2_oI28_72_afj_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ORbV in AFLOW crystal prototype A3BC_oP20_57_c2d_d_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:NiCN2,spaceGroup:P6_3/mmc,id:mp-567262}
computation
Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:Fd-3m,id:mp-754646}
computation
Reference Data From Materials Project: {formula:Nd4Os6O19,spaceGroup:I23,id:mp-541640}
computation
Reference Data From Materials Project: {formula:LiAlSi2H2O7,spaceGroup:P1,id:mp-24104}
computation
Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-626271}
computation
Reference Data From Materials Project: {formula:K3(FeS2)2,spaceGroup:Pnma,id:mp-541447}
computation
Reference Data From Materials Project: {formula:K3Na4Si3BF22,spaceGroup:Im2m,id:mp-581403}
computation
Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P2_1,id:mp-556527}
computation
Reference Data From Materials Project: {formula:CsAg3Se2,spaceGroup:C2/m,id:mp-16234}
computation
Reference Data From Materials Project: {formula:ZnO,spaceGroup:Pm-3m,id:mp-13161}
computation
NNa in AFLOW crystal prototype AB3_cP4_221_a_d (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AsB in AFLOW crystal prototype AB6_hR14_166_c_2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P1,id:mp-868574}
computation
Reference Data From Materials Project: {formula:NbCu3Se4,spaceGroup:P-43m,id:mp-4043}
computation
CdTb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Mo2(PO4)3,spaceGroup:P-1,id:mp-32094}
computation
Reference Data From Materials Project: {formula:CrIr3,spaceGroup:Pm-3m,id:mp-12083}
computation
OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AuY in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:FeS4N4Cl3,spaceGroup:P2_1/c,id:mp-557085}
computation
Reference Data From Materials Project: {formula:Y7C3I6O,spaceGroup:Pmcm,id:mp-554027}
computation
Reference Data From Materials Project: {formula:TlAuF6,spaceGroup:P4_12_12,id:mp-30308}
computation
InIrLi in AFLOW crystal prototype ABC2_cF16_225_a_b_c (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiBi6B3O14,spaceGroup:P2_1/c,id:mp-778009}
computation
Reference Data From Materials Project: {formula:Tb2CaO4,spaceGroup:Fd-3m,id:mp-755044}
computation
CrGeNaO in AFLOW crystal prototype AB2CD6_mC40_15_e_f_e_3f (Esseneite/Diopside). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Nd3S2Br5,spaceGroup:Pbnm,id:mp-28297}
computation
Reference Data From Materials Project: {formula:YbCo(BO2)5,spaceGroup:P2_1/c,id:mp-651008}
computation
Reference Data From Materials Project: {formula:Li4V3Co3(WO8)2,spaceGroup:Cm,id:mp-763152}
computation
FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CdHgO2,spaceGroup:C2/m,id:mp-9146}
computation
Reference Data From Materials Project: {formula:LiVF3,spaceGroup:C2/c,id:mp-777676}
computation
ClCsCu in AFLOW crystal prototype A3BC_hP30_178_bc_b_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Er2TiO5,spaceGroup:Pnam,id:mp-774567}
computation
Os in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AsZr in AFLOW crystal prototype AB_hP8_194_ac_f (AsTi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
NbRh in AFLOW crystal prototype AB_oP12_51_ei_fj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ClKPt in AFLOW crystal prototype A4B2C_tP7_123_j_e_a (K2PtCl4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Pm2NiRu,spaceGroup:Fm-3m,id:mp-863717}
computation
Reference Data From Materials Project: {formula:Tb5Sb3,spaceGroup:P6_3/mcm,id:mp-16230}
computation
Reference Data From Materials Project: {formula:LiNbCuO4,spaceGroup:P4_322,id:mp-774473}
computation
AlHoSi in AFLOW crystal prototype AB2C2_oI10_71_a_f_h (metal-boride; B2Co1W2, ICSD #16776). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
DyPb in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ba3InRu2O9,spaceGroup:P6_3/mmc,id:mp-22352}
computation
ClPTa in AFLOW crystal prototype A10BC_aP24_2_10i_i_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:GaP(H2O3)2,spaceGroup:Pbca,id:mp-541857}
computation
Reference Data From Materials Project: {formula:Th3Co3Sb4,spaceGroup:I-43d,id:mp-22708}
computation
Reference Data From Materials Project: {formula:Sr4As2O,spaceGroup:I4/mmm,id:mp-8299}
computation
Reference Data From Materials Project: {formula:LiZn2Pd,spaceGroup:Fm-3m,id:mp-867250}
computation
Reference Data From Materials Project: {formula:TiCo2Sn,spaceGroup:Fm-3m,id:mp-21467}
computation
InPdU in AFLOW crystal prototype AB2C2_tP10_127_a_g_h (metallic; Ni2Sn1Zr2, ICSD #54303). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765084}
computation
CoDy in AFLOW crystal prototype A5B_hP6_191_cg_a (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AgRbSSb in AFLOW crystal prototype A2BC4D_hP24_154_c_a_2c_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ti,spaceGroup:Fm-3m,id:mp-6985}
computation
OsP in AFLOW crystal prototype AB4_aP15_2_ai_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CuGeOTb in AFLOW crystal prototype AB4C12D2_aP19_2_a_2i_6i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P-3,id:mp-763559}
computation
Reference Data From Materials Project: {formula:Er2Zr2O7,spaceGroup:Fd-3m,id:mp-756545}
computation
Reference Data From Materials Project: {formula:Li7Mn5O12,spaceGroup:C2,id:mp-771616}
computation
ErSi in AFLOW crystal prototype AB_oC8_63_c_c (CrB). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Nd2WO6,spaceGroup:P2_12_12_1,id:mp-25180}
computation
PdSb in AFLOW crystal prototype A5B2_hP42_185_ab4c_abc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:MoH12N3O5F3,spaceGroup:P2_12_12_1,id:mp-743954}
computation
BKOSr in AFLOW crystal prototype A3BC9D4_oC68_40_a2b_b_a2b3c_abc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CSnTi in AFLOW crystal prototype ABC2_hP8_194_a_c_f (metal-carbide; C1Pb1Ti2, ICSD #42926). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Na6Fe2B4AsO16,spaceGroup:Fd3,id:mp-770768}
computation
Reference Data From Materials Project: {formula:Sr3AlO4F,spaceGroup:I4/mcm,id:mp-15736}
computation
InMnNi in AFLOW crystal prototype ABC2_cF16_225_a_b_c (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Rb2Hg(CN)4,spaceGroup:R-3c,id:mp-619486}
computation
Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:Pc,id:mp-849938}
computation
Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_648378160617_000 and ClusterEnergyAndForces_4atom_Si__TE_648378160617_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point).
computation
Reference Data From Materials Project: {formula:HoCuPbSe3,spaceGroup:Pmnb,id:mp-6244}
computation
Reference Data From Materials Project: {formula:Si(Bi3O5)4,spaceGroup:I23,id:mp-23492}
computation
BaNiP in AFLOW crystal prototype AB2C4_tI14_139_a_d_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
HLiN in AFLOW crystal prototype A2BC_tI32_82_2g_ace_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GdHg in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiBi2(SO4)3,spaceGroup:R-3c,id:mp-759534}
computation
IrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Cd in AFLOW crystal prototype A_hP2_194_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:ReCl4,spaceGroup:P2/c,id:mp-27340}
computation
DyMgPd in AFLOW crystal prototype ABC_hP9_189_f_g_ad (metallic; Bi1Dy1Rh1, ICSD #51845). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-672229}
computation
OTeZn in AFLOW crystal prototype A13B6C_hR40_148_c4f_2f_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:I4/mmm,id:mp-570910}
computation
Reference Data From Materials Project: {formula:ScInAg2,spaceGroup:Fm-3m,id:mp-30347}
computation
GaYb in AFLOW crystal prototype A4B_mC10_12_hi_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
PdSnY in AFLOW crystal prototype A2BC_cF16_225_c_a_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BaInOTa in AFLOW crystal prototype A2BC6D_cF40_225_c_a_e_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CdPSe in AFLOW crystal prototype ABC3_hR10_148_c_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:MgV2O6,spaceGroup:C2/m,id:mp-504510}
experiment
Experimental data collected from reference material at the University of Minnesota.
computation
AsCeS in AFLOW crystal prototype ABC_mP6_11_e_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:P2_1/c,id:mp-768736}
computation
Reference Data From Materials Project: {formula:NaLiCu(PO3)3,spaceGroup:P2_12_12_1,id:mp-775900}
computation
Reference Data From Materials Project: {formula:Lu2CCl2,spaceGroup:R-3m,id:mp-573376}
computation
CdNiSc in AFLOW crystal prototype AB4C_cF24_216_a_e_c (metallic; In1Ni4Zr1, ICSD #59462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BrTb in AFLOW crystal prototype AB_hR4_166_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AlFNa in AFLOW crystal prototype AB6C3_oI20_71_a_el_bf (High-Temperature Cryolite (Na3AlF6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TbNbO4,spaceGroup:P2_1/c,id:mp-756852}
computation
Reference Data From Materials Project: {formula:CoSe2,spaceGroup:Pa3,id:mp-22309}
computation
Reference Data From Materials Project: {formula:ZrNiGe,spaceGroup:F-43m,id:mp-961662}
computation
Reference Data From Materials Project: {formula:Li(SiNi)6,spaceGroup:P6/mmm,id:mp-15950}
computation
SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Pr2InGe2,spaceGroup:P4/mbm,id:mp-20715}
computation
Reference Data From Materials Project: {formula:NbFeSb,spaceGroup:F-43m,id:mp-9437}
computation
MnSe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CdI in AFLOW crystal prototype AB2_hP27_156_4a4bc_5a5b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Mg6Ni16Ge7,spaceGroup:Fm-3m,id:mp-21725}
computation
FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
IOSr in AFLOW crystal prototype A6BC4_hP22_186_2c_b_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:K6Si2CuO8,spaceGroup:P-1,id:mp-560675}
computation
Reference Data From Materials Project: {formula:PtCl3,spaceGroup:R-3,id:mp-31134}
computation
BiKO in AFLOW crystal prototype ABC2_mC16_15_e_e_f (metal-oxide; Bi1O2Rb1, ICSD #407208). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ClGdO in AFLOW crystal prototype ABC_tP6_129_c_c_a (Matlockite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AsSnSr in AFLOW crystal prototype A6B2C5_oP26_55_g2h_h_a2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CuNdO in AFLOW crystal prototype AB2C4_tI14_139_a_e_ce (0201 [(La,Ba)2CuO4]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BaOReTb in AFLOW crystal prototype A2B6CD_cF40_225_c_e_a_b (Double Perovskite (Ba2MnWO6)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:ScHO2,spaceGroup:P6_3/mmc,id:mp-755318}
computation
Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:C2/c,id:mp-761464}
computation
GeO in AFLOW crystal prototype AB2_oP12_60_c_d (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:BeO,spaceGroup:Fm-3m,id:mp-1794}
computation
AlAuHf in AFLOW crystal prototype AB2C_cF16_225_a_c_b (Heusler). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:MnGaIr2,spaceGroup:Fm-3m,id:mp-865088}
computation
Reference Data From Materials Project: {formula:Cr3HO8,spaceGroup:P2_1/m,id:mp-602355}
computation
KLiOS in AFLOW crystal prototype ABC4D_hP14_173_a_b_bc_b (LiKSO4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ti5Nb2O14,spaceGroup:Cmmm,id:mp-758324}
computation
Reference Data From Materials Project: {formula:CaNdZn2,spaceGroup:Fm-3m,id:mp-866220}
computation
Reference Data From Materials Project: {formula:KErHSe2O9,spaceGroup:P-1,id:mp-722310}
computation
Reference Data From Materials Project: {formula:Ca2In4Au3,spaceGroup:Pmcn,id:mp-630875}
computation
NNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GePrRh in AFLOW crystal prototype AB2C3_hR6_166_a_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:SrH6C4O7,spaceGroup:C2/c,id:mp-690824}
computation
CrDyO in AFLOW crystal prototype ABC4_tI24_141_a_b_h (Zircon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Y3TaO7,spaceGroup:C222_1,id:mp-11321}
computation
KSTi in AFLOW crystal prototype A4B14C3_mC84_15_2f_7f_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CaFeOSi in AFLOW crystal prototype A3B2C12D3_cI160_230_c_a_h_d (Garnet). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:C2/m,id:mp-764389}
computation
AlPdSi in AFLOW crystal prototype A17B8C4_tI116_88_a4f_2f_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
RuSnY in AFLOW crystal prototype A4B6C_tI22_121_i_ci_a (metallic; Ru4Sn6Y1, ICSD #54354). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AlBLu in AFLOW crystal prototype AB4C_oP24_55_h_4g_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Nb2Tl5S4Cl9,spaceGroup:Immm,id:mp-555900}
computation
Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:C2,id:mp-763039}
computation
PdTl in AFLOW crystal prototype AB2_tI12_140_a_h (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Ce3(CuGe)4,spaceGroup:Immm,id:mp-22623}
computation
Reference Data From Materials Project: {formula:La3MnAlS7,spaceGroup:P6_3,id:mp-866692}
computation
Reference Data From Materials Project: {formula:Ba3NbFe3(SiO7)2,spaceGroup:P321,id:mp-565953}
computation
Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512}
computation
CNaO in AFLOW crystal prototype AB2C3_mC24_12_i_aci_ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
experiment
Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values.
computation
BrCsGe in AFLOW crystal prototype A3BC_hR5_160_b_a_a (metal-oxide; Ba1O3Ti1, ICSD #6102). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cr3O,spaceGroup:Pm-3n,id:mp-24897}
computation
Reference Data From Materials Project: {formula:SrNbO3,spaceGroup:Pm-3m,id:mp-7006}
computation
Reference Data From Materials Project: {formula:ErCuS2,spaceGroup:P2_12_12_1,id:mp-559826}
computation
Reference Data From Materials Project: {formula:Zr2Fe,spaceGroup:Fd-3m,id:mp-17682}
computation
Reference Data From Materials Project: {formula:K2Ge4O9,spaceGroup:P-3c1,id:mp-560875}
computation
Reference Data From Materials Project: {formula:DyMnO3,spaceGroup:P6_3cm,id:mp-562154}
computation
Reference Data From Materials Project: {formula:Lu2Ge2O7,spaceGroup:P4_12_12,id:mp-8346}
computation
CrS in AFLOW crystal prototype A5B6_hP22_163_abcf_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:GaGeRu2,spaceGroup:Fm-3m,id:mp-865895}
computation
Reference Data From Materials Project: {formula:PrInCu2,spaceGroup:Fm-3m,id:mp-21148}
experiment
Experimental data collected from reference material at the University of Minnesota. Only specified "high-pressure" form.
computation
PbTe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_1,id:mp-759776}
computation
AsBaNi in AFLOW crystal prototype A2BC2_mC10_12_i_a_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BaCuOY in AFLOW crystal prototype A2B3C7D_oP13_47_k_cj_aijl_f (1212C [YBa2Cu3O7-x]). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:H6SN2,spaceGroup:P2_1/c,id:mp-604209}
computation
Reference Data From Materials Project: {formula:BaTm2F8,spaceGroup:C2/m,id:mp-7693}
computation
Reference Data From Materials Project: {formula:HgH10N2Cl4O,spaceGroup:Pbam,id:mp-780171}
computation
Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764453}
computation
CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
OW in AFLOW crystal prototype A3B_tP8_129_cd_c (metal-oxide; O3W1, ICSD #27961). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiCdPO4,spaceGroup:Pcmn,id:mp-9018}
computation
Reference Data From Materials Project: {formula:Na2V3O7,spaceGroup:P-3,id:mp-567133}
computation
BRu in AFLOW crystal prototype A3B2_hP10_194_cf_f (metal-boride; B3Ru2, ICSD #23715). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3mc,id:mp-545974}
computation
Reference Data From Materials Project: {formula:Sb7Mo3,spaceGroup:Im-3m,id:mp-1521}
computation
OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Lu2IrRh,spaceGroup:Fm-3m,id:mp-865623}
computation
MoNNi in AFLOW crystal prototype A3BC2_cP24_213_d_a_c (Al2Mo3C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BCCe in AFLOW crystal prototype A2BC_hR12_166_g_d_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Sm3S4,spaceGroup:I-43d,id:mp-673636}
computation
Reference Data From Materials Project: {formula:Sb16Te3,spaceGroup:R-3m,id:mp-640862}
computation
Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-849517}
computation
OSiZr in AFLOW crystal prototype A4BC_tI24_141_h_a_b (Zircon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ORbTl in AFLOW crystal prototype AB5C3_oC72_63_2c_2f3g_2fg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pc2_1b,id:mp-556605}
computation
Reference Data From Materials Project: {formula:Li2BSbO4,spaceGroup:P2_1/c,id:mp-770654}
computation
Reference Data From Materials Project: {formula:Li6MnFe3(PO4)6,spaceGroup:P1,id:mp-771062}
computation
GdIrSi in AFLOW crystal prototype ABC3_tI10_107_a_a_ab (metallic; Ba1Ni1Sn3, ICSD #58662). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:C2,id:mp-773764}
computation
Reference Data From Materials Project: {formula:SINOF2,spaceGroup:P2_1/c,id:mp-561001}
computation
Reference Data From Materials Project: {formula:ErU2S3O2,spaceGroup:I4/mmm,id:mp-552802}
computation
Reference Data From Materials Project: {formula:Ba(SmTe2)2,spaceGroup:Pmnb,id:mp-17786}
computation
CFeNOPb in AFLOW crystal prototype A5BC6DE_oP56_62_c2d_c_2c2d_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:K6Cd4Sn3Se13,spaceGroup:R3m,id:mp-6296}
computation
HOPb in AFLOW crystal prototype A2B2C_oP20_62_2c_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:K3ScSi2O7,spaceGroup:P6_3/mmc,id:mp-557577}
computation
Reference Data From Materials Project: {formula:Li2MnOF3,spaceGroup:C2/m,id:mp-766805}
computation
RuTe in AFLOW crystal prototype AB2_cP12_205_a_c (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
IO in AFLOW crystal prototype AB2_mP24_14_2e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:ScFeO3,spaceGroup:P6_3/mmc,id:mp-769970}
computation
BaSZr in AFLOW crystal prototype AB3C_oP20_62_c_cd_a (CaTiO3 Pnma Perovskite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
RuS in AFLOW crystal prototype AB2_cP12_205_a_c (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-769972}
computation
GaPd in AFLOW crystal prototype A7B3_cI40_229_df_e (Ir3Ge7). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
BNiSb in AFLOW crystal prototype A6B21C2_cF116_225_e_afh_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TlZnSClO4,spaceGroup:P2_1/c,id:mp-23146}
computation
AgAlS in AFLOW crystal prototype ABC2_tI16_122_a_b_d (metal carbo-nitride; C1Mg1N2, ICSD #44110). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TiMn7(PO4)12,spaceGroup:P1,id:mp-778073}
computation
BNiTa in AFLOW crystal prototype A6B21C2_cF116_225_e_afh_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:V2Sb(PO4)3,spaceGroup:R-3c,id:mp-773573}
computation
Reference Data From Materials Project: {formula:Zr7N2O11,spaceGroup:P1,id:mp-675751}
computation
CuFeOSr in AFLOW crystal prototype A3B4C12D_cI40_204_b_c_g_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AsS in AFLOW crystal prototype AB_mP32_14_4e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
KNO in AFLOW crystal prototype ABC3_hR5_160_a_a_b (gamma-Potassium Nitrate (KNO3)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
SbTl in AFLOW crystal prototype A2B7_cI54_229_e_afh (L22). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:U2Mn12P7,spaceGroup:P-6,id:mp-17988}
computation
CePt in AFLOW crystal prototype AB5_hP6_191_a_cg (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
LaOV in AFLOW crystal prototype AB4C_mP24_14_e_4e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:KMo2Cl7O2,spaceGroup:C2/c,id:mp-565509}
computation
Reference Data From Materials Project: {formula:Rb2O,spaceGroup:R-3m,id:mp-753746}
computation
CoLaOSe in AFLOW crystal prototype A2B2C3D2_tI18_139_c_e_ad_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li(YSi)2,spaceGroup:P4/mbm,id:mp-7350}
computation
AlSiY in AFLOW crystal prototype A3B2C2_mC14_12_ai_i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:CaCu,spaceGroup:P2_1/m,id:mp-30471}
computation
DyMoO in AFLOW crystal prototype A2BC6_mC72_15_2ef_f_6f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Si3Ru2,spaceGroup:P-4c2,id:mp-20191}
computation
Reference Data From Materials Project: {formula:MgB2,spaceGroup:P6/mmm,id:mp-763}
computation
AsCoO in AFLOW crystal prototype A2B7C12_oI84_74_ae_cg2h_3hij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CrO in AFLOW crystal prototype AB2_cP12_205_a_c (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
ReSiSm in AFLOW crystal prototype A3B5C2_tP40_128_dh_egh_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Nd3S3N,spaceGroup:Pmnb,id:mp-554001}
computation
Reference Data From Materials Project: {formula:Te8Ir3,spaceGroup:P-1,id:mp-32682}
computation
Reference Data From Materials Project: {formula:LiMn2F6,spaceGroup:P321,id:mp-767252}
computation
Reference Data From Materials Project: {formula:Nd23Cd4Rh7,spaceGroup:P6_3mc,id:mp-567916}
computation
AsS in AFLOW crystal prototype AB_mC32_15_2f_2ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TiGeRu2,spaceGroup:Fm-3m,id:mp-865640}
computation
CdInS in AFLOW crystal prototype AB2C4_cF56_227_a_d_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Na2O2,spaceGroup:P-62m,id:mp-2340}
computation
Reference Data From Materials Project: {formula:Na3Sr(BO2)5,spaceGroup:P-1,id:mp-6775}
computation
LiSe in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TiSnPt,spaceGroup:F-43m,id:mp-30847}
computation
P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:P4_332,id:mp-762296}
computation
NbOPt in AFLOW crystal prototype A5BC3_hP18_193_dg_b_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
CuHoS in AFLOW crystal prototype ABC2_oP16_19_a_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:SiPd3,spaceGroup:Pbnm,id:mp-20622}
computation
ErNi in AFLOW crystal prototype AB3_hR12_166_ac_bch. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:PuGa3,spaceGroup:R-3m,id:mp-22327}
computation
AgI in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiCo5O5F,spaceGroup:P3m1,id:mp-764225}
computation
Reference Data From Materials Project: {formula:Gd3Y5O12,spaceGroup:P1,id:mp-757331}
computation
Reference Data From Materials Project: {formula:UTl4C3O11,spaceGroup:C2/c,id:mp-18136}
computation
Reference Data From Materials Project: {formula:P2O5,spaceGroup:P1,id:mp-689684}
computation
Reference Data From Materials Project: {formula:HoB2C,spaceGroup:P4_2/mbc,id:mp-15603}
computation
NiPrSi in AFLOW crystal prototype A2BC2_tI10_139_d_a_e (metallic; Ag2Ba1Sn2, ICSD #25332). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
AlCuY in AFLOW crystal prototype A8B4C_tI26_139_ij_f_a (metallic; Al8Ca1Cu4, ICSD #57539). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Zn8Cu5,spaceGroup:I-43m,id:mp-1368}
computation
BLiO in AFLOW crystal prototype A4B2C7_tI104_110_2b_b_a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
GaNiTm in AFLOW crystal prototype A12BC4_cI34_229_de_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:LiY2Os,spaceGroup:Fm-3m,id:mp-862719}
computation
Reference Data From Materials Project: {formula:LiFeP3H8O13,spaceGroup:P-1,id:mp-853255}
computation
Reference Data From Materials Project: {formula:TbLiO2,spaceGroup:Pmcn,id:mp-7137}
computation
Reference Data From Materials Project: {formula:Ba2Sc2O5,spaceGroup:Pcmn,id:mp-770936}
computation
Reference Data From Materials Project: {formula:Tl2Te3,spaceGroup:C2/c,id:mp-29711}
computation
Reference Data From Materials Project: {formula:Sb2ClF17,spaceGroup:P2_1/c,id:mp-559349}
computation
Reference Data From Materials Project: {formula:Ba(CdP)2,spaceGroup:P-3m1,id:mp-8279}
computation
MnP in AFLOW crystal prototype AB_oP8_62_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:Pbnm,id:mp-23930}
computation
CeMnSi in AFLOW crystal prototype ABC_tP6_129_c_a_c (metal-oxide; K1Na1O1, ICSD #32743). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:Cr2(PO4)3,spaceGroup:R-3c,id:mp-540211}
computation
Reference Data From Materials Project: {formula:BaSiO3,spaceGroup:P6_3/mmc,id:mp-18407}
computation
Reference Data From Materials Project: {formula:MgTlAs(H6O5)2,spaceGroup:Pnm2_1,id:mp-556009}
computation
AlNi in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:VPbClO3,spaceGroup:Pmcn,id:mp-566304}
computation
Reference Data From Materials Project: {formula:Al10V,spaceGroup:Fd-3m,id:mp-16722}
computation
Reference Data From Materials Project: {formula:SrCrPd2,spaceGroup:F-43m,id:mp-631494}
computation
IRhTe in AFLOW crystal prototype A3BC6_hR20_167_e_a_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} This reference data contains 3 material properties; crystal-structure-npt, binding-energy-crystal, and mass-density-crystal-npt.
computation
Reference Data From Materials Project: {formula:TaH20C6N3Cl4,spaceGroup:P2_1/c,id:mp-571507}
computation
Reference Data From Materials Project: {formula:Ba2BiRuO6,spaceGroup:P6_3/mmc,id:mp-561147}
computation
Reference Data From Materials Project: {formula:Li3VCr3O8,spaceGroup:P1,id:mp-769583}