An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_793547689123_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:P4_32_12,id:mp-618991} |
| RD_793587086822_000 | computation | Reference Data From Materials Project: {formula:U2PS,spaceGroup:I4_1/amd,id:mp-37297} |
| RD_793591063607_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557062} |
| RD_793604676448_000 | computation | Reference Data From Materials Project: {formula:K3Ga3As4,spaceGroup:Pnan,id:mp-567524} |
| RD_793620467577_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ce, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-28) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_793644077722_000 | computation | Reference Data From Materials Project: {formula:V(SO4)2,spaceGroup:R3,id:mp-771598} |
| RD_793644470650_000 | computation | Reference Data From Materials Project: {formula:Er5(NiTe)2,spaceGroup:Cmcm,id:mp-567994} |
| RD_793655445119_000 | computation | Reference Data From Materials Project: {formula:ScB12,spaceGroup:Fm-3m,id:mp-8772} |
| RD_793671018979_000 | computation | Reference Data From Materials Project: {formula:BBr3,spaceGroup:P6_3/m,id:mp-23225} |
| RD_793689674320_000 | computation | Reference Data From Materials Project: {formula:Na2Cu3H8(CO2)8,spaceGroup:P-1,id:mp-510474} |
| RD_793697477280_000 | computation | Reference Data From Materials Project: {formula:ScCoO3,spaceGroup:Pbnm,id:mp-769691} |
| RD_793704127923_000 | computation | Reference Data From Materials Project: {formula:LiNiSnO4,spaceGroup:Imcm,id:mp-768005} |
| RD_793709991916_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_793714291483_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:P2_1,id:mp-704962} |
| RD_793727839641_000 | computation | Reference Data From Materials Project: {formula:CoH19S3N5O11,spaceGroup:P2_1/c,id:mp-745100} |
| RD_793741403360_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571197} |
| RD_793747268071_000 | computation | Reference Data From Materials Project: {formula:Ba2GdNbO6,spaceGroup:Fm-3m,id:mp-19996} |
| RD_793757883184_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:R3m,id:mp-705592} |
| RD_793770893951_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_793792716554_000 | computation | Reference Data From Materials Project: {formula:K2WO4,spaceGroup:C2/m,id:mp-18780} |
| RD_793798853143_000 | computation | Reference Data From Materials Project: {formula:PuAl3,spaceGroup:P6_3/mmc,id:mp-1389} |
| RD_793816442707_000 | computation | Reference Data From Materials Project: {formula:Ni6OF11,spaceGroup:C2mm,id:mp-773621} |
| RD_793830816985_000 | computation | Reference Data From Materials Project: {formula:SmSnAu,spaceGroup:P6_3mc,id:mp-4304} |
| RD_793857546228_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_1/c,id:mp-765241} |
| RD_793877888161_000 | computation | Reference Data From Materials Project: {formula:Nd2MgIn,spaceGroup:Fm-3m,id:mp-864612} |
| RD_793903824833_000 | computation | Reference Data From Materials Project: {formula:YbNa2MoPO8,spaceGroup:Ibca,id:mp-579927} |
| RD_793905522253_000 | computation | CaMg 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': 0} |
| RD_793921783043_000 | computation | Reference Data From Materials Project: {formula:La2GeS5,spaceGroup:P2_1/c,id:mp-622086} |
| RD_793936758850_000 | computation | Reference Data From Materials Project: {formula:Mn2GeO4,spaceGroup:Pcmn,id:mp-25701} |
| RD_793947974003_000 | computation | BC in AFLOW crystal prototype A13B2_hR15_166_a2h_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} |
| RD_793948232589_000 | computation | Reference Data From Materials Project: {formula:NaY2F7,spaceGroup:C2/m,id:mp-675778} |
| RD_793951444003_000 | computation | Reference Data From Materials Project: {formula:Bi5O7F,spaceGroup:P-1,id:mp-766358} |
| RD_793963890973_000 | computation | Reference Data From Materials Project: {formula:Li2NbS3,spaceGroup:C2/m,id:mp-754779} |
| RD_793969139587_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_793986654689_000 | computation | SZn in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_793991438877_000 | computation | Reference Data From Materials Project: {formula:Cr6Si7Ni16,spaceGroup:Fm-3m,id:mp-541940} |
| RD_793996483575_000 | computation | Reference Data From Materials Project: {formula:Ti3H2O7,spaceGroup:C2/m,id:mp-626569} |
| RD_794011682794_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P-1,id:mp-776718} |
| RD_794024875182_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763086} |
| RD_794031246472_000 | computation | CeO 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} |
| RD_794059340772_000 | 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} |
| RD_794065062435_000 | computation | Reference Data From Materials Project: {formula:Li2GePbS4,spaceGroup:I-42m,id:mp-19896} |
| RD_794075541990_000 | computation | Reference Data From Materials Project: {formula:Nb2Zn4O9,spaceGroup:P-3c1,id:mp-17808} |
| RD_794084731191_000 | computation | Reference Data From Materials Project: {formula:Np3Tl,spaceGroup:Pm-3m,id:mp-568042} |
| RD_794089528414_000 | computation | Reference Data From Materials Project: {formula:FeNi3Sn2(PO4)6,spaceGroup:R3,id:mp-853241} |
| RD_794102797584_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5Si7O24,spaceGroup:P1,id:mp-868319} |
| RD_794134563706_000 | computation | Reference Data From Materials Project: {formula:HoPb3,spaceGroup:Pm-3m,id:mp-1386} |
| RD_794145898206_000 | computation | Reference Data From Materials Project: {formula:K2MnS2,spaceGroup:Imcb,id:mp-8713} |
| RD_794147478003_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:C2/m,id:mp-754730} |
| RD_794161884937_000 | computation | Reference Data From Materials Project: {formula:Sb2OsC4(OF3)4,spaceGroup:P2_1cn,id:mp-559010} |
| RD_794163685527_000 | computation | Reference Data From Materials Project: {formula:Fe(NiS2)2,spaceGroup:Fd-3m,id:mp-505522} |
| RD_794174168066_000 | computation | Reference Data From Materials Project: {formula:Mg3Sn,spaceGroup:P6_3/m,id:mp-643067} |
| RD_794179859885_000 | computation | Reference Data From Materials Project: {formula:KPuCO5,spaceGroup:P6_3/mmc,id:mp-561433} |
| RD_794184539774_000 | computation | Reference Data From Materials Project: {formula:SbTeI,spaceGroup:C2/m,id:mp-28051} |
| RD_794211809777_000 | computation | Reference Data From Materials Project: {formula:Eu2NaSn,spaceGroup:Fm-3m,id:mp-866536} |
| RD_794213624536_000 | computation | Reference Data From Materials Project: {formula:BaRhO3,spaceGroup:P6_3/mmc,id:mp-7685} |
| RD_794231714584_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_549763996409_000 and ClusterEnergyAndForces_3atom_Si__TE_549763996409_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). |
| RD_794255184349_000 | computation | Reference Data From Materials Project: {formula:LiCa2InGe2,spaceGroup:Pmnb,id:mp-570850} |
| RD_794278271905_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763342} |
| RD_794289836070_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_794307435338_000 | computation | Reference Data From Materials Project: {formula:KHCN2,spaceGroup:P2_12_12_1,id:mp-24625} |
| RD_794333226716_000 | computation | Reference Data From Materials Project: {formula:Li3V2P4(HO8)2,spaceGroup:P1,id:mp-777491} |
| RD_794339423158_000 | computation | PdY 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} |
| RD_794348173120_000 | computation | Reference Data From Materials Project: {formula:RuF5,spaceGroup:P2_1/c,id:mp-540829} |
| RD_794355222564_000 | computation | Reference Data From Materials Project: {formula:KMnF3,spaceGroup:Pm-3m,id:mp-555123} |
| RD_794357219563_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P-1,id:mp-779245} |
| RD_794385492111_000 | computation | Reference Data From Materials Project: {formula:Fe2HgO4,spaceGroup:Fd-3m,id:mp-770601} |
| RD_794416192483_000 | computation | Reference Data From Materials Project: {formula:Li3CrS4,spaceGroup:P-43m,id:mp-753982} |
| RD_794419685490_000 | computation | Reference Data From Materials Project: {formula:Rb3SbSe3,spaceGroup:P2_13,id:mp-17912} |
| RD_794429371688_000 | computation | Reference Data From Materials Project: {formula:LiCu4(PO4)3,spaceGroup:C2/c,id:mp-26741} |
| RD_794432510576_000 | computation | Reference Data From Materials Project: {formula:TaTl(GeO3)3,spaceGroup:P-6c2,id:mp-540634} |
| RD_794440770525_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Ti2F12,spaceGroup:Ia-3d,id:mp-14457} |
| RD_794446593519_000 | 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_230985813881_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_230985813881_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). |
| RD_794460696048_000 | computation | Reference Data From Materials Project: {formula:Li2CeP2,spaceGroup:P-3m1,id:mp-9912} |
| RD_794463662895_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_794469000046_000 | computation | Reference Data From Materials Project: {formula:Pr(AlZn)2,spaceGroup:I4/mmm,id:mp-11846} |
| RD_794482882002_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561196} |
| RD_794488102504_000 | computation | Reference Data From Materials Project: {formula:KCd3H8Cl7O4,spaceGroup:P2_1/m,id:mp-554483} |
| RD_794493444939_000 | computation | Reference Data From Materials Project: {formula:Mn2VSi,spaceGroup:Fm-3m,id:mp-865026} |
| RD_794494610196_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-569964} |
| RD_794499107788_000 | computation | Reference Data From Materials Project: {formula:LaZn,spaceGroup:Pm-3m,id:mp-2615} |
| RD_794499273207_000 | computation | Reference Data From Materials Project: {formula:Ba5P9,spaceGroup:F2dd,id:mp-567378} |
| RD_794501296159_000 | computation | Reference Data From Materials Project: {formula:Li9Sn3P8O29,spaceGroup:P-3c1,id:mp-779010} |
| RD_794506267409_000 | computation | Reference Data From Materials Project: {formula:LiAgO2,spaceGroup:P6_3/mmc,id:mp-755585} |
| RD_794566079238_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Ccm2_1,id:mp-625056} |
| RD_794569286634_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_794577025021_000 | computation | Reference Data From Materials Project: {formula:V2SiO7,spaceGroup:Pa3,id:mp-772238} |
| RD_794603679338_000 | computation | CV 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} |
| RD_794606486456_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:Ccme,id:mp-32791} |
| RD_794606534029_000 | computation | Reference Data From Materials Project: {formula:NaSr3BiO6,spaceGroup:R-3c,id:mp-555812} |
| RD_794614330769_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_174464266362_000 and ClusterEnergyAndForces_3atom_Si__TE_174464266362_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). |
| RD_794616050149_000 | computation | Reference Data From Materials Project: {formula:Ti3SnC2,spaceGroup:P6_3/mmc,id:mp-21023} |
| RD_794622585466_000 | computation | Reference Data From Materials Project: {formula:Ce2Pd2Pb,spaceGroup:P4/mbm,id:mp-21443} |
| RD_794634254094_000 | computation | Reference Data From Materials Project: {formula:Nd3Sb5O12,spaceGroup:I-43m,id:mp-3782} |
| RD_794659473278_000 | computation | Reference Data From Materials Project: {formula:LiAgF6,spaceGroup:Ia3,id:mp-867677} |
| RD_794678753148_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P2_1/c,id:mp-763011} |
| RD_794679746842_000 | computation | Reference Data From Materials Project: {formula:HoCu5,spaceGroup:F-43m,id:mp-580364} |
| RD_794714941043_000 | computation | Reference Data From Materials Project: {formula:VFe5(PO4)6,spaceGroup:R3,id:mp-782634} |
| RD_794723399128_000 | computation | Reference Data From Materials Project: {formula:Rb2PdI6,spaceGroup:Fm-3m,id:mp-628606} |
| RD_794724960871_000 | computation | Reference Data From Materials Project: {formula:Ca5Dy3Ti5Mn3O24,spaceGroup:P1,id:mp-743698} |
| RD_794756379754_000 | computation | Reference Data From Materials Project: {formula:Tl7(Ag18Te11)2,spaceGroup:Fm-3m,id:mp-569932} |
| RD_794761244319_000 | computation | Reference Data From Materials Project: {formula:Ba11(Cd4Bi7)2,spaceGroup:C2/m,id:mp-655147} |
| RD_794765812957_000 | computation | Reference Data From Materials Project: {formula:TaPd2,spaceGroup:Immm,id:mp-30835} |
| RD_794780925377_000 | computation | Reference Data From Materials Project: {formula:OsS2,spaceGroup:Pa3,id:mp-20905} |
| RD_794795727756_000 | computation | Reference Data From Materials Project: {formula:Na3BN2,spaceGroup:P2_1/c,id:mp-28630} |
| RD_794798939127_000 | computation | Reference Data From Materials Project: {formula:DyS2,spaceGroup:Fd-3m,id:mp-16328} |
| RD_794808696433_000 | computation | Reference Data From Materials Project: {formula:Zr3V3O,spaceGroup:Fd-3m,id:mp-540960} |
| RD_794825877536_000 | computation | Reference Data From Materials Project: {formula:VBrO,spaceGroup:Pmmn,id:mp-32497} |
| RD_794830326265_000 | computation | Reference Data From Materials Project: {formula:Ho2Ge2O7,spaceGroup:Fd-3m,id:mp-753692} |
| RD_794830450787_000 | computation | Reference Data From Materials Project: {formula:LuRh2,spaceGroup:Fd-3m,id:mp-1728} |
| RD_794845848895_000 | computation | Reference Data From Materials Project: {formula:LiMg7N5,spaceGroup:P1,id:mp-685266} |
| RD_794846509306_000 | computation | Reference Data From Materials Project: {formula:PrIn3,spaceGroup:Pm-3m,id:mp-20903} |
| RD_794848617569_000 | computation | Reference Data From Materials Project: {formula:K2LiVO4,spaceGroup:C2/m,id:mp-566084} |
| RD_794849335429_000 | computation | Reference Data From Materials Project: {formula:Ga2CoS4,spaceGroup:I-4,id:mp-4152} |
| RD_794855269074_000 | computation | Reference Data From Materials Project: {formula:Li4Nb(TeO4)3,spaceGroup:P2,id:mp-756515} |
| RD_794892764919_000 | computation | Reference Data From Materials Project: {formula:Ca3Ti2O7,spaceGroup:Cmc2_1,id:mp-4163} |
| RD_794932403412_000 | computation | Reference Data From Materials Project: {formula:LiFe23O32,spaceGroup:R-3m,id:mp-773719} |
| RD_794937911923_000 | computation | Reference Data From Materials Project: {formula:KCrS2,spaceGroup:R-3m,id:mp-4026} |
| RD_794982674001_000 | computation | Reference Data From Materials Project: {formula:Ti2SbP,spaceGroup:P6_3/mmc,id:mp-5244} |
| RD_794982812526_000 | computation | Y 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} |
| RD_794982955783_000 | computation | Reference Data From Materials Project: {formula:NaVO3,spaceGroup:Imcb,id:mp-763901} |
| RD_794984818239_000 | computation | Reference Data From Materials Project: {formula:Cu,spaceGroup:Fm-3m,id:mp-30} |
| RD_795014977672_000 | computation | Reference Data From Materials Project: {formula:BaLaI5,spaceGroup:P2_1/c,id:mp-772080} |
| RD_795031651207_000 | computation | Reference Data From Materials Project: {formula:Li2CoPHO5,spaceGroup:P-1,id:mp-943466} |
| RD_795049000740_000 | computation | Reference Data From Materials Project: {formula:LiCr3O8,spaceGroup:C2/m,id:mp-774328} |
| RD_795065115322_000 | computation | Reference Data From Materials Project: {formula:KCaF3,spaceGroup:Pm-3m,id:mp-4950} |
| RD_795080779658_000 | computation | Reference Data From Materials Project: {formula:MgAlRh2,spaceGroup:Fm-3m,id:mp-865155} |
| RD_795089043667_000 | computation | Reference Data From Materials Project: {formula:BaCu2GeSe4,spaceGroup:P3_121,id:mp-17252} |
| RD_795092871286_000 | computation | Reference Data From Materials Project: {formula:Ce3Ru,spaceGroup:Pbnm,id:mp-672261} |
| RD_795101305296_000 | computation | Reference Data From Materials Project: {formula:Cd(FeO2)2,spaceGroup:Fd-3m,id:mp-24940} |
| RD_795105041750_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5(PO4)4,spaceGroup:P-1,id:mp-850918} |
| RD_795107037799_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-1,id:mp-774399} |
| RD_795135959818_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:P6_3mc,id:mp-19128} |
| RD_795135959908_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5SbO12,spaceGroup:C2/m,id:mp-764291} |
| RD_795138768226_000 | computation | Reference Data From Materials Project: {formula:Fe2GeO4,spaceGroup:Fd-3m,id:mp-24969} |
| RD_795144884189_000 | computation | Reference Data From Materials Project: {formula:KNaZrSi3H4O11,spaceGroup:P2_1nb,id:mp-773906} |
| RD_795196746923_000 | computation | Reference Data From Materials Project: {formula:Sr8Ga7,spaceGroup:P2_13,id:mp-30667} |
| RD_795207562898_000 | computation | Reference Data From Materials Project: {formula:Ce(TeO3)2,spaceGroup:P2_1/c,id:mp-4599} |
| RD_795220461424_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_795228129999_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763076} |
| RD_795232955833_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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} |
| RD_795235029170_000 | computation | Reference Data From Materials Project: {formula:Sc5Pb3,spaceGroup:P6_3/mcm,id:mp-510209} |
| RD_795237101632_000 | computation | Reference Data From Materials Project: {formula:Ba2Li(CuO2)3,spaceGroup:Fmmm,id:mp-18713} |
| RD_795237751331_000 | computation | Reference Data From Materials Project: {formula:Li2TlAg,spaceGroup:Fm-3m,id:mp-865666} |
| RD_795239472352_000 | computation | Reference Data From Materials Project: {formula:Tm2RuIr,spaceGroup:Fm-3m,id:mp-865381} |
| RD_795239955144_000 | computation | Reference Data From Materials Project: {formula:CsBr,spaceGroup:Fm-3m,id:mp-571222} |
| RD_795259302237_000 | computation | Reference Data From Materials Project: {formula:Dy4CdCo,spaceGroup:F-43m,id:mp-571376} |
| RD_795273297863_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P31c,id:mp-32327} |
| RD_795300992785_000 | computation | Reference Data From Materials Project: {formula:HoTlO2,spaceGroup:R-3m,id:mp-754555} |
| RD_795311109236_000 | computation | Reference Data From Materials Project: {formula:U3TiSb5,spaceGroup:P6_3/mcm,id:mp-21227} |
| RD_795350058944_000 | computation | Reference Data From Materials Project: {formula:ZnPtF6,spaceGroup:R-3,id:mp-8256} |
| RD_795350851155_000 | computation | Reference Data From Materials Project: {formula:Zr5I18,spaceGroup:P-1,id:mp-684985} |
| RD_795357131136_000 | computation | Reference Data From Materials Project: {formula:Nd12Zr12O37,spaceGroup:P1,id:mp-531163} |
| RD_795374898208_000 | computation | Reference Data From Materials Project: {formula:NaSn2,spaceGroup:C2/m,id:mp-583168} |
| RD_795381468929_000 | computation | Reference Data From Materials Project: {formula:Sr16Mn8O29,spaceGroup:P1,id:mp-767781} |
| RD_795389957007_000 | computation | Reference Data From Materials Project: {formula:ZrMn2,spaceGroup:P6_3/mmc,id:mp-1015} |
| RD_795410946717_000 | computation | Reference Data From Materials Project: {formula:Li2V3CrO8,spaceGroup:Cc,id:mp-777666} |
| RD_795421077903_000 | computation | Reference Data From Materials Project: {formula:Cd(C2N3)2,spaceGroup:P2_1/c,id:mp-636559} |
| RD_795429505886_000 | computation | CaO 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} |
| RD_795440891218_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:P6_1,id:mp-667374} |
| RD_795441129748_000 | computation | Reference Data From Materials Project: {formula:K2ZrF6,spaceGroup:Cmcm,id:mp-13596} |
| RD_795450364358_000 | computation | Reference Data From Materials Project: {formula:Fe3N,spaceGroup:P312,id:mp-673635} |
| RD_795452860634_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P3m1,id:mp-684676} |
| RD_795463092352_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-675093} |
| RD_795473109534_000 | computation | Reference Data From Materials Project: {formula:TlSnF7,spaceGroup:P2_1/c,id:mp-17649} |
| RD_795500099066_000 | computation | Reference Data From Materials Project: {formula:Mn3Nb2Fe3O16,spaceGroup:Cm,id:mp-775243} |
| RD_795535281988_000 | computation | Reference Data From Materials Project: {formula:CeBiAu2,spaceGroup:Fm-3m,id:mp-861888} |
| RD_795548504355_000 | computation | Reference Data From Materials Project: {formula:URe2,spaceGroup:Ccmm,id:mp-569480} |
| RD_795550441403_000 | computation | Reference Data From Materials Project: {formula:SrSO4,spaceGroup:Pmcn,id:mp-5285} |
| RD_795562049340_000 | computation | Reference Data From Materials Project: {formula:TcSnSe,spaceGroup:F-43m,id:mp-631366} |
| RD_795573864689_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:P6_3/mmc,id:mp-139} |
| RD_795601043168_000 | computation | Reference Data From Materials Project: {formula:SrZrZn,spaceGroup:F-43m,id:mp-631390} |
| RD_795606519408_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr3(SnO8)2,spaceGroup:Cm,id:mp-771095} |
| RD_795607701925_000 | computation | Reference Data From Materials Project: {formula:Tm2TiO5,spaceGroup:Pnam,id:mp-752579} |
| RD_795618143656_000 | computation | Reference Data From Materials Project: {formula:Mn2Cr(PO4)3,spaceGroup:R-3c,id:mp-776877} |
| RD_795634093982_000 | computation | Reference Data From Materials Project: {formula:YbK2MoPO8,spaceGroup:Ibca,id:mp-565817} |
| RD_795635378614_000 | computation | Reference Data From Materials Project: {formula:Li2V5NiO12,spaceGroup:C2,id:mp-776323} |
| RD_795643360653_000 | computation | Reference Data From Materials Project: {formula:Sr2RhF7,spaceGroup:P2_1/c,id:mp-541114} |
| RD_795654127547_000 | computation | Reference Data From Materials Project: {formula:DyInAu2,spaceGroup:Fm-3m,id:mp-30374} |
| RD_795660293021_000 | computation | Reference Data From Materials Project: {formula:Pm3Ge,spaceGroup:Pm-3m,id:mp-862731} |
| RD_795682211279_000 | computation | Reference Data From Materials Project: {formula:Li2Si4Ni4O13,spaceGroup:P-1,id:mp-761723} |
| RD_795703255293_000 | computation | Reference Data From Materials Project: {formula:ThCr(IO5)2,spaceGroup:P2_12_12_1,id:mp-686949} |
| RD_795728078808_000 | computation | Reference Data From Materials Project: {formula:Rb2ThF6,spaceGroup:P-62m,id:mp-13978} |
| RD_795747699367_000 | computation | Reference Data From Materials Project: {formula:NaCoP2HO7,spaceGroup:P-1,id:mp-40668} |
| RD_795761023774_000 | computation | Reference Data From Materials Project: {formula:SrSnO3,spaceGroup:Pm-3m,id:mp-546973} |
| RD_795777073938_000 | computation | Reference Data From Materials Project: {formula:K2TaCl6,spaceGroup:Fm-3m,id:mp-31363} |
| RD_795817161665_000 | computation | Reference Data From Materials Project: {formula:Ce9B3C6Br5,spaceGroup:Pmnm,id:mp-680283} |
| RD_795821420712_000 | computation | Reference Data From Materials Project: {formula:Ag2CO3,spaceGroup:P2_1/m,id:mp-4691} |
| RD_795891379357_000 | computation | Reference Data From Materials Project: {formula:GdMgRh2,spaceGroup:Fm-3m,id:mp-866059} |
| RD_795891539255_000 | computation | Reference Data From Materials Project: {formula:Ho2Zr2O7,spaceGroup:Pmmb,id:mp-675300} |
| RD_795913520509_000 | computation | GaN 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} |
| RD_795916202706_000 | computation | MnO in AFLOW crystal prototype A3B4_oP28_57_de_cde. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_795916219607_000 | computation | Reference Data From Materials Project: {formula:CsCrH24(SO10)2,spaceGroup:Pa3,id:mp-850477} |
| RD_795929497812_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P-1,id:mp-764085} |
| RD_795950572260_000 | computation | Reference Data From Materials Project: {formula:TmMg2,spaceGroup:P6_3/mmc,id:mp-2214} |
| RD_795955241344_000 | computation | Reference Data From Materials Project: {formula:Co(PtO2)3,spaceGroup:Cmmm,id:mp-19238} |
| RD_795959015653_000 | computation | Reference Data From Materials Project: {formula:Bi4RuI2,spaceGroup:I4/m,id:mp-541771} |
| RD_795964764891_000 | computation | Reference Data From Materials Project: {formula:Nb3Pb,spaceGroup:Pm-3n,id:mp-22068} |
| RD_795968930346_000 | computation | Reference Data From Materials Project: {formula:LiNb(TeO4)3,spaceGroup:P1,id:mp-761922} |
| RD_795975317677_000 | computation | Reference Data From Materials Project: {formula:TmNiSb,spaceGroup:F-43m,id:mp-4025} |
| RD_795978281770_000 | computation | Nd 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} |
| RD_795985462580_000 | computation | Reference Data From Materials Project: {formula:Fe2Re3,spaceGroup:P4_132,id:mp-639789} |
| RD_795989739814_000 | computation | Reference Data From Materials Project: {formula:K(WO3)4,spaceGroup:P3m1,id:mp-761466} |
| RD_796000052712_000 | computation | Reference Data From Materials Project: {formula:KI(OF)2,spaceGroup:Pca2_1,id:mp-753054} |
| RD_796009037808_000 | computation | Reference Data From Materials Project: {formula:Na6CoO4,spaceGroup:P6_3mc,id:mp-764061} |
| RD_796016662494_000 | computation | Reference Data From Materials Project: {formula:Mn2Te3O8,spaceGroup:C2/c,id:mp-19702} |
| RD_796038486873_000 | computation | Reference Data From Materials Project: {formula:K2SrNi(NO2)6,spaceGroup:Fm3,id:mp-19374} |
| RD_796062533938_000 | computation | Reference Data From Materials Project: {formula:TeO2,spaceGroup:P2_12_12_1,id:mp-561224} |
| RD_796070478110_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2V5O12,spaceGroup:P2_1,id:mp-762560} |
| RD_796072968954_000 | computation | Reference Data From Materials Project: {formula:Fe3Si,spaceGroup:Fm-3m,id:mp-2199} |
| RD_796077968860_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_796081071142_000 | computation | MnO 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} |
| RD_796091874049_000 | computation | Reference Data From Materials Project: {formula:LiMg(Fe5O8)2,spaceGroup:R3m,id:mp-773699} |
| RD_796099859119_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P2_1/c,id:mp-761514} |
| RD_796106276509_000 | computation | Reference Data From Materials Project: {formula:NaPt2,spaceGroup:Fd-3m,id:mp-2271} |
| RD_796112141199_000 | computation | Reference Data From Materials Project: {formula:LiH2NO3,spaceGroup:P2_1/c,id:mp-722902} |
| RD_796117875086_000 | computation | HgSe 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} |
| RD_796141149590_000 | computation | Reference Data From Materials Project: {formula:YPt3,spaceGroup:Pm-3m,id:mp-2403} |
| RD_796172280519_000 | computation | Reference Data From Materials Project: {formula:KNaZnP2O7,spaceGroup:P2_1/c,id:mp-554157} |
| RD_796194020448_000 | computation | Reference Data From Materials Project: {formula:K3H(SO4)2,spaceGroup:C2/c,id:mp-23779} |
| RD_796207127984_000 | computation | Reference Data From Materials Project: {formula:Sr3CePC3O13,spaceGroup:R3m,id:mp-561145} |
| RD_796213271001_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770837} |
| RD_796215108268_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:Pm,id:mp-762887} |
| RD_796215135667_000 | computation | Reference Data From Materials Project: {formula:Tl2MoCl6,spaceGroup:Fm-3m,id:mp-29562} |
| RD_796221660984_000 | computation | Reference Data From Materials Project: {formula:ZrCo2,spaceGroup:Fd-3m,id:mp-929} |
| RD_796228216002_000 | computation | Reference Data From Materials Project: {formula:Sr5Sb3,spaceGroup:P6_3/mcm,id:mp-2585} |
| RD_796247971775_000 | computation | Reference Data From Materials Project: {formula:LiVF3,spaceGroup:Pncn,id:mp-777894} |
| RD_796265569919_000 | computation | Reference Data From Materials Project: {formula:Ba7Na3Ti7Nb3O30,spaceGroup:Pm,id:mp-695409} |
| RD_796277059063_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:C2,id:mp-561834} |
| RD_796315101811_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_434360531360_000 and ClusterEnergyAndForces_7atom_Si__TE_434360531360_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). |
| RD_796337994785_000 | computation | Reference Data From Materials Project: {formula:Ge6Bi7O22,spaceGroup:P1,id:mp-675004} |
| RD_796352692320_000 | computation | Reference Data From Materials Project: {formula:Sc11Os4,spaceGroup:Fm-3m,id:mp-12305} |
| RD_796360740441_000 | computation | Reference Data From Materials Project: {formula:La2W2O9,spaceGroup:P-1,id:mp-32538} |
| RD_796379080932_000 | computation | Reference Data From Materials Project: {formula:ZrNiP,spaceGroup:P6_3/mmc,id:mp-21204} |
| RD_796380459508_000 | computation | HMg 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} |
| RD_796387614520_000 | computation | Reference Data From Materials Project: {formula:Zn2GeSe4,spaceGroup:I-42m,id:mp-35539} |
| RD_796452256874_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:Fd-3m,id:mp-22052} |
| RD_796476815666_000 | computation | Reference Data From Materials Project: {formula:Ca5Au4,spaceGroup:P2_1/c,id:mp-571264} |
| RD_796478273666_000 | computation | Reference Data From Materials Project: {formula:YThRu2,spaceGroup:Fm-3m,id:mp-865530} |
| RD_796485937580_000 | computation | Si 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} |
| RD_796495310377_000 | computation | Reference Data From Materials Project: {formula:KSc2F7,spaceGroup:Cmmm,id:mp-28439} |
| RD_796513692587_000 | computation | Reference Data From Materials Project: {formula:KFeP,spaceGroup:F-43m,id:mp-631274} |
| RD_796522030482_000 | computation | Reference Data From Materials Project: {formula:Nd4Sb3,spaceGroup:I-43d,id:mp-530} |
| RD_796526432503_000 | computation | Reference Data From Materials Project: {formula:Cs2CrH2Cl5O,spaceGroup:Ccmm,id:mp-633688} |
| RD_796546989409_000 | computation | Reference Data From Materials Project: {formula:Cs2Se5,spaceGroup:P2_12_12_1,id:mp-541055} |
| RD_796552434039_000 | computation | Reference Data From Materials Project: {formula:Cs4SnO4,spaceGroup:P2_1/c,id:mp-17213} |
| RD_796600436618_000 | computation | Reference Data From Materials Project: {formula:SmTiGe,spaceGroup:P4/nmm,id:mp-5919} |
| RD_796601554261_000 | computation | Reference Data From Materials Project: {formula:DyTaRu2,spaceGroup:Fm-3m,id:mp-865364} |
| RD_796622727752_000 | computation | Reference Data From Materials Project: {formula:ThPbI6,spaceGroup:P-31c,id:mp-505148} |
| RD_796643580662_000 | computation | Reference Data From Materials Project: {formula:Ti3(BiO3)4,spaceGroup:C2ce,id:mp-23427} |
| RD_796693183092_000 | computation | Reference Data From Materials Project: {formula:Ca4Te5O14,spaceGroup:Pcab,id:mp-680711} |
| RD_796706256366_000 | computation | Reference Data From Materials Project: {formula:RbAg3Te2,spaceGroup:C2/m,id:mp-10481} |
| RD_796721731463_000 | computation | Reference Data From Materials Project: {formula:Y2C(NO)2,spaceGroup:P-3m1,id:mp-546864} |
| RD_796723054064_000 | computation | P in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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} |
| RD_796728526314_000 | computation | Reference Data From Materials Project: {formula:Er(ClO4)3,spaceGroup:P6_3/m,id:mp-29888} |
| RD_796738713813_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P6_3mc,id:mp-567542} |
| RD_796742846869_000 | computation | Reference Data From Materials Project: {formula:LaSO,spaceGroup:Ccme,id:mp-28626} |
| RD_796748950187_000 | computation | Reference Data From Materials Project: {formula:NaWO3,spaceGroup:Pm-3m,id:mp-19328} |
| RD_796763162604_000 | computation | Reference Data From Materials Project: {formula:Yb,spaceGroup:Fm-3m,id:mp-162} |
| RD_796784533804_000 | computation | Reference Data From Materials Project: {formula:CsI3,spaceGroup:Pmcn,id:mp-22876} |
| RD_796785800088_000 | computation | Reference Data From Materials Project: {formula:PrSi,spaceGroup:Pmcn,id:mp-9968} |
| RD_796794875415_000 | computation | Reference Data From Materials Project: {formula:ZnSnSb2,spaceGroup:Cm,id:mp-676663} |
| RD_796799584181_000 | computation | Reference Data From Materials Project: {formula:K4VP2S9,spaceGroup:Pc2_1n,id:mp-556552} |
| RD_796821281705_000 | computation | OSi in AFLOW crystal prototype A2B_oI24_24_bcd_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} |
| RD_796827573299_000 | computation | Reference Data From Materials Project: {formula:Li2V5CoO12,spaceGroup:C2,id:mp-776322} |
| RD_796829797112_000 | computation | Reference Data From Materials Project: {formula:TiPO4,spaceGroup:Pcmn,id:mp-25435} |
| RD_796855925713_000 | computation | Reference Data From Materials Project: {formula:KU2P3O14,spaceGroup:Pcan,id:mp-606691} |
| RD_796856487153_000 | computation | Reference Data From Materials Project: {formula:NaClO2,spaceGroup:Pc,id:mp-676673} |
| RD_796860157156_000 | computation | Reference Data From Materials Project: {formula:Ba2DySbO6,spaceGroup:Fm-3m,id:mp-6192} |
| RD_796861049114_000 | computation | Reference Data From Materials Project: {formula:Hf5ZrTe8,spaceGroup:P1,id:mp-678358} |
| RD_796876846537_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_1/c,id:mp-777008} |
| RD_796879289378_000 | computation | Reference Data From Materials Project: {formula:Mg3(Mo3Se4)4,spaceGroup:P1,id:mp-676910} |
| RD_796885675556_000 | computation | OTi in AFLOW crystal prototype A5B3_mC32_12_5i_3i (metal-oxide; O5Ti3, ICSD #26492). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_796914318969_000 | computation | Reference Data From Materials Project: {formula:Rb2PtC4(BrN2)2,spaceGroup:P2_1/c,id:mp-571526} |
| RD_796914337504_000 | computation | Reference Data From Materials Project: {formula:YbTaRu2,spaceGroup:Fm-3m,id:mp-865172} |
| RD_796914526354_000 | computation | Reference Data From Materials Project: {formula:BaGe2O5,spaceGroup:P2_1/c,id:mp-558184} |
| RD_796934686352_000 | computation | Reference Data From Materials Project: {formula:Li5Ni3(SbO5)2,spaceGroup:P-1,id:mp-773234} |
| RD_796938625404_000 | computation | Reference Data From Materials Project: {formula:Sr2P6O17,spaceGroup:P2_1,id:mp-27583} |
| RD_796974775320_000 | computation | Reference Data From Materials Project: {formula:Pu3Ge,spaceGroup:Pm-3m,id:mp-581934} |
| RD_796978900245_000 | computation | Reference Data From Materials Project: {formula:YCrO3,spaceGroup:Pbnm,id:mp-18725} |
| RD_796992911927_000 | computation | AlH in AFLOW crystal prototype AB3_oC48_63_ad_cfgh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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} |
| RD_796993821390_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiO,spaceGroup:Fd-3m,id:mp-628842} |
| RD_797011183615_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2C4SO16,spaceGroup:Fddd,id:mp-779515} |
| RD_797015517229_000 | computation | Reference Data From Materials Project: {formula:LaInRh,spaceGroup:P-62m,id:mp-568539} |
| RD_797025050016_000 | computation | Reference Data From Materials Project: {formula:Al4Cu9,spaceGroup:P-43m,id:mp-593} |
| RD_797025311034_000 | computation | Reference Data From Materials Project: {formula:KAs4ClO6,spaceGroup:P6/mmm,id:mp-556233} |
| RD_797036040709_000 | computation | Reference Data From Materials Project: {formula:MnCu2Sn,spaceGroup:Fm-3m,id:mp-22221} |
| RD_797060716557_000 | computation | Reference Data From Materials Project: {formula:MgAg3,spaceGroup:P6_3/mmc,id:mp-864934} |
| RD_797072242959_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-850466} |
| RD_797078116528_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pt,spaceGroup:Fm-3m,id:mp-30819} |
| RD_797083593967_000 | computation | Reference Data From Materials Project: {formula:Lu(MnGe)6,spaceGroup:P6/mmm,id:mp-3400} |
| RD_797084223383_000 | 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_706925290033_000 and ClusterEnergyAndForces_4atom_Si__TE_706925290033_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). |
| RD_797121804891_000 | computation | Reference Data From Materials Project: {formula:Y(CuGe)2,spaceGroup:I4/mmm,id:mp-4520} |
| RD_797172209812_000 | computation | Reference Data From Materials Project: {formula:Ba14Na7CaN6,spaceGroup:R-3c,id:mp-570449} |
| RD_797178276619_000 | computation | Reference Data From Materials Project: {formula:Sm(CoP)2,spaceGroup:I4/mmm,id:mp-573563} |
| RD_797180838300_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Cm2m,id:mp-850904} |
| RD_797195039737_000 | computation | Reference Data From Materials Project: {formula:KNbSe2,spaceGroup:P6_3/mmc,id:mp-7940} |
| RD_797195555519_000 | computation | Reference Data From Materials Project: {formula:NaLuP2O7,spaceGroup:P2_1/c,id:mp-561535} |
| RD_797204503594_000 | computation | Reference Data From Materials Project: {formula:Li2MgCr3(SO4)6,spaceGroup:P1,id:mp-774307} |
| RD_797244357466_000 | computation | Reference Data From Materials Project: {formula:NbGaCo2,spaceGroup:Fm-3m,id:mp-4364} |
| RD_797279539441_000 | computation | Reference Data From Materials Project: {formula:Li4Mn7(PO4)6,spaceGroup:Cm,id:mp-850081} |
| RD_797294713037_000 | computation | Reference Data From Materials Project: {formula:DyAs,spaceGroup:Fm-3m,id:mp-2627} |
| RD_797298320892_000 | computation | Reference Data From Materials Project: {formula:Al4Cu9,spaceGroup:P-43m,id:mp-593} |
| RD_797298702612_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P-1,id:mp-761732} |
| RD_797322006814_000 | computation | Reference Data From Materials Project: {formula:Bi12Rh12O41,spaceGroup:P3m1,id:mp-686044} |
| RD_797356648631_000 | computation | AlN 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} |
| RD_797376933475_000 | computation | Reference Data From Materials Project: {formula:SrCo6O11,spaceGroup:P6_3/mmc,id:mp-24862} |
| RD_797379714501_000 | computation | Reference Data From Materials Project: {formula:Ba2Na(CuO2)3,spaceGroup:Fmmm,id:mp-6496} |
| RD_797384404602_000 | computation | Reference Data From Materials Project: {formula:Rb6LiPr11Se12(Cl4O9)4,spaceGroup:I4/mcm,id:mp-645405} |
| RD_797407178541_000 | computation | Reference Data From Materials Project: {formula:Rb6Ti2O7,spaceGroup:P2_1/c,id:mp-770408} |
| RD_797423529994_000 | computation | Reference Data From Materials Project: {formula:NaC4N3,spaceGroup:P-1,id:mp-574822} |
| RD_797424111876_000 | computation | Reference Data From Materials Project: {formula:Sc7CI12,spaceGroup:R3,id:mp-28321} |
| RD_797432974011_000 | computation | Reference Data From Materials Project: {formula:U(HO2)2,spaceGroup:Cmc2_1,id:mp-626885} |
| RD_797448901519_000 | computation | Reference Data From Materials Project: {formula:NbS,spaceGroup:P-6m2,id:mp-2243} |
| RD_797449454104_000 | 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_464168810035_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_464168810035_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). |
| RD_797453815311_000 | computation | Reference Data From Materials Project: {formula:NaSbO3,spaceGroup:Pncn,id:mp-752755} |
| RD_797457981351_000 | computation | Reference Data From Materials Project: {formula:HfNbO4,spaceGroup:C2/c,id:mp-850283} |
| RD_797492329042_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:I4_1/amd,id:mp-92} |
| RD_797527359001_000 | computation | FeNi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_797529408718_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P1,id:mp-767071} |
| RD_797550777172_000 | computation | Reference Data From Materials Project: {formula:Sr3Nd2(BO3)4,spaceGroup:Pna2_1,id:mp-6249} |
| RD_797555243537_000 | computation | Reference Data From Materials Project: {formula:Th7Ru3,spaceGroup:P6_3mc,id:mp-573601} |
| RD_797560525325_000 | computation | AlCo in AFLOW crystal prototype A13B4_oP102_31_17a11b_8a2b (Orthorhombic Co4Al13). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_797561054022_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb3(SbO8)2,spaceGroup:Cm,id:mp-773620} |
| RD_797569236989_000 | computation | Reference Data From Materials Project: {formula:Nb2P4H3O16,spaceGroup:P1,id:mp-770824} |
| RD_797569921583_000 | computation | Reference Data From Materials Project: {formula:Tb(SiAu)2,spaceGroup:I4/mmm,id:mp-569577} |
| RD_797584530012_000 | computation | Reference Data From Materials Project: {formula:Bi7(O2F3)3,spaceGroup:Cc2e,id:mp-759798} |
| RD_797598502822_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_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} |
| RD_797632966244_000 | computation | Reference Data From Materials Project: {formula:Li2TiNi2O5,spaceGroup:C2/c,id:mp-776671} |
| RD_797633143198_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:F-43m,id:mp-2534} |
| RD_797681458108_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_797693849447_000 | computation | Reference Data From Materials Project: {formula:Li2InIr,spaceGroup:F-43m,id:mp-31443} |
| RD_797732433176_000 | computation | Reference Data From Materials Project: {formula:Li3GaSiO5,spaceGroup:P2_1nb,id:mp-16996} |
| RD_797750912207_000 | computation | Reference Data From Materials Project: {formula:Hg2Te2O7,spaceGroup:C2/c,id:mp-18321} |
| RD_797762344210_000 | computation | AuCu in AFLOW crystal prototype AB_tP2_123_a_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} |
| RD_797781292329_000 | computation | Reference Data From Materials Project: {formula:BaC2(SN)2,spaceGroup:C2/c,id:mp-10928} |
| RD_797793812423_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2SbO6,spaceGroup:C2/m,id:mp-778012} |
| RD_797798097921_000 | computation | Reference Data From Materials Project: {formula:V3S4,spaceGroup:P6_3/m,id:mp-799} |
| RD_797836853729_000 | computation | Reference Data From Materials Project: {formula:Cs7NbIn3As5,spaceGroup:P-1,id:mp-631378} |
| RD_797843571934_000 | computation | Reference Data From Materials Project: {formula:CeNiSb2,spaceGroup:P4/nmm,id:mp-22539} |
| RD_797862220796_000 | computation | Reference Data From Materials Project: {formula:Na(OsO3)2,spaceGroup:Fd-3m,id:mp-555792} |
| RD_797885378817_000 | computation | Reference Data From Materials Project: {formula:K2FeP2H3(O4F)2,spaceGroup:P1,id:mp-744554} |
| RD_797897157165_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3WO8,spaceGroup:P6_3mc,id:mp-772369} |
| RD_797897181042_000 | computation | Reference Data From Materials Project: {formula:Li2Bi(PO3)5,spaceGroup:Cc,id:mp-759735} |
| RD_797899780270_000 | computation | Reference Data From Materials Project: {formula:CeSiI,spaceGroup:P-3m1,id:mp-29535} |
| RD_797901385448_000 | computation | Reference Data From Materials Project: {formula:YNiP,spaceGroup:F-43m,id:mp-961657} |
| RD_797904937201_000 | computation | Reference Data From Materials Project: {formula:Dy(Zn10Rh)2,spaceGroup:Fd-3m,id:mp-581987} |
| RD_797923309711_000 | computation | Reference Data From Materials Project: {formula:U(PS3)2,spaceGroup:P4_2/m,id:mp-20326} |
| RD_797940255050_000 | computation | Reference Data From Materials Project: {formula:LiMnP3HO10,spaceGroup:Pca2_1,id:mp-850075} |
| RD_797984003927_000 | 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} |
| RD_797988664247_000 | computation | Reference Data From Materials Project: {formula:CrP(HO)5,spaceGroup:P2_12_12_1,id:mp-541142} |
| RD_798022289709_000 | computation | Reference Data From Materials Project: {formula:V3(OF)4,spaceGroup:Pm,id:mp-764325} |
| RD_798031047628_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:P2_1/c,id:mp-19615} |
| RD_798035621152_000 | computation | Reference Data From Materials Project: {formula:TmNiGe,spaceGroup:Pmnb,id:mp-21157} |
| RD_798040857502_000 | computation | Reference Data From Materials Project: {formula:Mn5P6WO24,spaceGroup:R3,id:mp-772335} |
| RD_798042513376_000 | computation | Reference Data From Materials Project: {formula:CrFe3Co2(PO4)6,spaceGroup:R3,id:mp-762179} |
| RD_798045901052_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P3,id:mp-765048} |
| RD_798047595085_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Si3O10,spaceGroup:Cc,id:mp-767853} |
| RD_798074826286_000 | computation | Reference Data From Materials Project: {formula:RbO2,spaceGroup:I4_1/amd,id:mp-33234} |
| RD_798076719242_000 | computation | Reference Data From Materials Project: {formula:Li2TlAu,spaceGroup:Fm-3m,id:mp-865711} |
| RD_798081527162_000 | computation | Reference Data From Materials Project: {formula:LaNb3O9,spaceGroup:Cm,id:mp-757457} |
| RD_798088106330_000 | computation | Reference Data From Materials Project: {formula:SnPd3,spaceGroup:Pm-3m,id:mp-718} |
| RD_798105317976_000 | computation | Reference Data From Materials Project: {formula:PbF2,spaceGroup:Fm-3m,id:mp-315} |
| RD_798114014377_000 | computation | Reference Data From Materials Project: {formula:Na2YC(OF)3,spaceGroup:Pbca,id:mp-559833} |
| RD_798121055276_000 | computation | Reference Data From Materials Project: {formula:NaAl(SiO3)2,spaceGroup:C2/c,id:mp-6124} |
| RD_798137699552_000 | computation | Reference Data From Materials Project: {formula:Pd,spaceGroup:Fm-3m,id:mp-2} |
| RD_798143188942_000 | computation | Reference Data From Materials Project: {formula:Cr2(WO4)3,spaceGroup:Pnca,id:mp-772321} |
| RD_798147968386_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680092} |
| RD_798153550229_000 | computation | Co 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} |
| RD_798164431501_000 | computation | Reference Data From Materials Project: {formula:In2Cu2O5,spaceGroup:Pbn2_1,id:mp-21617} |
| RD_798194266930_000 | computation | Reference Data From Materials Project: {formula:Na6TlSb4,spaceGroup:C2/c,id:mp-542387} |
| RD_798198601121_000 | computation | Reference Data From Materials Project: {formula:Na6V2P(CO4)4,spaceGroup:Fd3,id:mp-779855} |
| RD_798207594613_000 | computation | Reference Data From Materials Project: {formula:VGaTc2,spaceGroup:Fm-3m,id:mp-865471} |
| RD_798219586797_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:P6_3mc,id:mp-774101} |
| RD_798221485973_000 | computation | Reference Data From Materials Project: {formula:Rb2ThF6,spaceGroup:P-62m,id:mp-13978} |
| RD_798249280412_000 | computation | Reference Data From Materials Project: {formula:TbCl,spaceGroup:R-3m,id:mp-27923} |
| RD_798268385835_000 | computation | Reference Data From Materials Project: {formula:Na3Mn8O16,spaceGroup:Pmmn,id:mp-766059} |
| RD_798271944040_000 | computation | CoTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_798273548332_000 | computation | Reference Data From Materials Project: {formula:Li6VO4F,spaceGroup:P2_1,id:mp-766157} |
| RD_798274675652_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_798294890113_000 | computation | Reference Data From Materials Project: {formula:Li13In3,spaceGroup:Fd-3m,id:mp-510430} |
| RD_798306556148_000 | computation | Reference Data From Materials Project: {formula:ScF3,spaceGroup:R32,id:mp-559092} |
| RD_798309707884_000 | computation | Reference Data From Materials Project: {formula:HfFeP,spaceGroup:Pmnb,id:mp-22434} |
| RD_798315152152_000 | computation | Reference Data From Materials Project: {formula:Mn3VO8,spaceGroup:P6_3mc,id:mp-771584} |
| RD_798326769415_000 | computation | Reference Data From Materials Project: {formula:CeIn5Ir,spaceGroup:P4/mmm,id:mp-20975} |
| RD_798364212192_000 | computation | Reference Data From Materials Project: {formula:Ge19(PI)4,spaceGroup:P-43n,id:mp-23420} |
| RD_798387138615_000 | computation | Reference Data From Materials Project: {formula:Tm2Al3Si2,spaceGroup:C2/m,id:mp-12005} |
| RD_798388341818_000 | computation | Reference Data From Materials Project: {formula:CaTa4O11,spaceGroup:P6_322,id:mp-3079} |
| RD_798389373856_000 | computation | Reference Data From Materials Project: {formula:YScO3,spaceGroup:P6_3/mmc,id:mp-768479} |
| RD_798394235991_000 | computation | Reference Data From Materials Project: {formula:NdGaO3,spaceGroup:Pm-3m,id:mp-9834} |
| RD_798402796196_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2V2Ru2O17,spaceGroup:P6_3/mmc,id:mp-19501} |
| RD_798407247884_000 | computation | Reference Data From Materials Project: {formula:CaAu5,spaceGroup:F-43m,id:mp-568920} |
| RD_798417119237_000 | computation | Reference Data From Materials Project: {formula:Li2CrO2,spaceGroup:Cmc2_1,id:mp-770615} |
| RD_798477989320_000 | computation | FeNb 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} |
| RD_798487924506_000 | computation | Reference Data From Materials Project: {formula:NaMnBO3,spaceGroup:C2/c,id:mp-776039} |
| RD_798491629010_000 | computation | Reference Data From Materials Project: {formula:NdSbPd,spaceGroup:Pmmb,id:mp-570619} |
| RD_798496295879_000 | computation | Reference Data From Materials Project: {formula:Be2C,spaceGroup:Fm-3m,id:mp-1569} |
| RD_798519858131_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:Pm-3m,id:mp-3323} |
| RD_798535221561_000 | computation | Reference Data From Materials Project: {formula:Ti2CS,spaceGroup:P6_3/mmc,id:mp-3732} |
| RD_798591196522_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3FeO8,spaceGroup:P-1,id:mp-770328} |
| RD_798613167271_000 | computation | CdS 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} |
| RD_798637776463_000 | computation | SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_798669206041_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:Cc,id:mp-850971} |
| RD_798669920494_000 | computation | Reference Data From Materials Project: {formula:PH4NO3,spaceGroup:Cmce,id:mp-706986} |
| RD_798674103228_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P2_1/c,id:mp-763948} |
| RD_798680737417_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe(PO4)3,spaceGroup:P2_1/c,id:mp-694934} |
| RD_798704963091_000 | computation | Reference Data From Materials Project: {formula:Hg(CN)2,spaceGroup:I-42d,id:mp-573909} |
| RD_798707943979_000 | computation | Reference Data From Materials Project: {formula:AgP(XeF5)2,spaceGroup:I4/mcm,id:mp-554766} |
| RD_798709560370_000 | computation | Reference Data From Materials Project: {formula:SbOF,spaceGroup:Pnam,id:mp-753656} |
| RD_798716156521_000 | computation | Reference Data From Materials Project: {formula:Ca3(PO4)2,spaceGroup:C2,id:mp-753711} |
| RD_798735496042_000 | computation | Reference Data From Materials Project: {formula:EuAgSb,spaceGroup:P6_3/mmc,id:mp-22707} |
| RD_798735615609_000 | computation | Reference Data From Materials Project: {formula:LaPb3,spaceGroup:Pm-3m,id:mp-21432} |
| RD_798757415906_000 | computation | Reference Data From Materials Project: {formula:Li4Co5Te3O16,spaceGroup:P1,id:mp-781593} |
| RD_798771858081_000 | computation | Reference Data From Materials Project: {formula:Cr2GeC,spaceGroup:P6_3/mmc,id:mp-19821} |
| RD_798777244187_000 | computation | Reference Data From Materials Project: {formula:ZrSn2,spaceGroup:Fddd,id:mp-755328} |
| RD_798780420811_000 | computation | Reference Data From Materials Project: {formula:Ge3Cl8,spaceGroup:F-43c,id:mp-29688} |
| RD_798804577087_000 | computation | Reference Data From Materials Project: {formula:TlP5,spaceGroup:Pmc2_1,id:mp-27411} |
| RD_798805147952_000 | computation | Reference Data From Materials Project: {formula:LuCoC,spaceGroup:P4_2/mmc,id:mp-22714} |
| RD_798805700158_000 | computation | Reference Data From Materials Project: {formula:TaAuBr,spaceGroup:F-43m,id:mp-631566} |
| RD_798812248955_000 | computation | Reference Data From Materials Project: {formula:DyCd,spaceGroup:Pm-3m,id:mp-770} |
| RD_798813063027_000 | computation | Reference Data From Materials Project: {formula:Co3B7ClO13,spaceGroup:R3c,id:mp-25674} |
| RD_798815154756_000 | computation | Reference Data From Materials Project: {formula:VSi2,spaceGroup:P6_422,id:mp-11190} |
| RD_798830287415_000 | computation | Reference Data From Materials Project: {formula:Cu2WO4,spaceGroup:P-1,id:mp-505402} |
| RD_798830620605_000 | computation | Reference Data From Materials Project: {formula:Sr2Ge,spaceGroup:Pmnb,id:mp-2576} |
| RD_798864572865_000 | 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} |
| RD_798876083096_000 | computation | Reference Data From Materials Project: {formula:TbPb3,spaceGroup:Pm-3m,id:mp-21156} |
| RD_798880223392_000 | computation | Reference Data From Materials Project: {formula:NiRhF6,spaceGroup:R-3,id:mp-554095} |
| RD_798899805074_000 | computation | Reference Data From Materials Project: {formula:Li2CuBi(PO4)2,spaceGroup:P2_1/m,id:mp-778969} |
| RD_798902472847_000 | computation | Reference Data From Materials Project: {formula:In3Ni2,spaceGroup:P-3m1,id:mp-21385} |
| RD_798904561723_000 | computation | Reference Data From Materials Project: {formula:KCaP3H4O11,spaceGroup:P2_1/c,id:mp-706367} |
| RD_798962269294_000 | computation | Reference Data From Materials Project: {formula:CoCuP2O7,spaceGroup:P1,id:mp-612362} |
| RD_798963669365_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-773740} |
| RD_798982866895_000 | computation | Reference Data From Materials Project: {formula:Al45Cr7,spaceGroup:C2/m,id:mp-31019} |
| RD_798989763724_000 | computation | Reference Data From Materials Project: {formula:Er2ZnRu,spaceGroup:Fm-3m,id:mp-862895} |
| RD_798994846030_000 | computation | Reference Data From Materials Project: {formula:LiMn3O4,spaceGroup:C2/m,id:mp-34650} |
| RD_799005372669_000 | computation | Reference Data From Materials Project: {formula:Li8TiS6,spaceGroup:P6_3cm,id:mp-753546} |
| RD_799028143429_000 | computation | Reference Data From Materials Project: {formula:LaSmO3,spaceGroup:Pna2_1,id:mp-778450} |
| RD_799053837943_000 | computation | Reference Data From Materials Project: {formula:NaInH8(NF3)2,spaceGroup:Fm-3m,id:mp-643394} |
| RD_799055023164_000 | computation | Reference Data From Materials Project: {formula:KH13CBrNO7,spaceGroup:P2_1/c,id:mp-600177} |
| RD_799076485331_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im-3m,id:mp-556068} |
| RD_799084752829_000 | computation | Reference Data From Materials Project: {formula:Eu2CaO3,spaceGroup:Ccmm,id:mp-756336} |
| RD_799089924022_000 | computation | Reference Data From Materials Project: {formula:PmCaCd2,spaceGroup:Fm-3m,id:mp-862881} |
| RD_799105184798_000 | computation | Reference Data From Materials Project: {formula:LaOF,spaceGroup:R-3m,id:mp-8111} |
| RD_799121792117_000 | computation | Reference Data From Materials Project: {formula:LiMn5O5F,spaceGroup:P3m1,id:mp-764332} |
| RD_799155425271_000 | computation | Reference Data From Materials Project: {formula:Li6Co2OF11,spaceGroup:P1,id:mp-764088} |
| RD_799158902644_000 | computation | Reference Data From Materials Project: {formula:LaTeAs,spaceGroup:Pmnb,id:mp-10383} |
| RD_799177704251_000 | computation | Reference Data From Materials Project: {formula:Na3Cr2(AsO4)3,spaceGroup:Ia-3d,id:mp-19542} |
| RD_799180831711_000 | computation | Reference Data From Materials Project: {formula:DySiIr,spaceGroup:Pmnb,id:mp-20281} |
| RD_799181199070_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:R3m,id:mp-705576} |
| RD_799194532299_000 | computation | Reference Data From Materials Project: {formula:Na3AuS2,spaceGroup:R-3c,id:mp-15567} |
| RD_799196613914_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-776708} |
| RD_799202253506_000 | computation | Reference Data From Materials Project: {formula:Ca3W2O9,spaceGroup:Pnam,id:mp-772583} |
| RD_799214954250_000 | computation | Reference Data From Materials Project: {formula:NaV3O8,spaceGroup:P2_1/m,id:mp-851035} |
| RD_799217491316_000 | computation | 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_834594642199_000 and ClusterEnergyAndForces_6atom_Si__TE_834594642199_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). |
| RD_799220277003_000 | computation | Reference Data From Materials Project: {formula:Tm(Al2Cu)4,spaceGroup:I4/mmm,id:mp-865864} |
| RD_799241678498_000 | computation | Reference Data From Materials Project: {formula:Ba5In4Bi5,spaceGroup:P4nc,id:mp-31407} |
| RD_799243993389_000 | computation | Reference Data From Materials Project: {formula:K8Li3(FeO4)4,spaceGroup:P1,id:mp-763674} |
| RD_799245750466_000 | computation | Reference Data From Materials Project: {formula:Er5Rh3,spaceGroup:P6_3/mcm,id:mp-569915} |
| RD_799253320335_000 | computation | Reference Data From Materials Project: {formula:LiIO3,spaceGroup:P4_2/n,id:mp-555562} |
| RD_799288907438_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3IO12,spaceGroup:P-43n,id:mp-23655} |
| RD_799291440745_000 | computation | Reference Data From Materials Project: {formula:K2CN2,spaceGroup:C2/m,id:mp-10408} |
| RD_799291976798_000 | computation | Reference Data From Materials Project: {formula:HfFeSi2,spaceGroup:Immm,id:mp-28378} |
| RD_799304229069_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Ni2Sn3O16,spaceGroup:Cm,id:mp-767702} |
| RD_799310736992_000 | computation | Reference Data From Materials Project: {formula:Co3SnC,spaceGroup:Pm-3m,id:mp-20679} |
| RD_799318004389_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(PO4)3,spaceGroup:P2_1/c,id:mp-504257} |
| RD_799326242168_000 | computation | Reference Data From Materials Project: {formula:KAsF6,spaceGroup:R-3m,id:mp-7569} |
| RD_799327335602_000 | computation | BeO 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} |
| RD_799338390706_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:I4_1/amd,id:mp-777096} |
| RD_799348731440_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-779218} |
| RD_799370099374_000 | computation | AlCo in AFLOW crystal prototype A5B2_hP28_194_ahk_ch (Co2Al5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_799382235290_000 | computation | Reference Data From Materials Project: {formula:LiPWO4,spaceGroup:Pcmn,id:mp-635084} |
| RD_799385702037_000 | computation | Reference Data From Materials Project: {formula:RbScO2,spaceGroup:R-3m,id:mp-8145} |
| RD_799390401101_000 | computation | Reference Data From Materials Project: {formula:Pm3Pb,spaceGroup:Pm-3m,id:mp-867189} |
| RD_799390446558_000 | computation | Reference Data From Materials Project: {formula:Ba5Co5O14,spaceGroup:P-3m1,id:mp-24896} |
| RD_799398125612_000 | computation | Reference Data From Materials Project: {formula:PbCN2,spaceGroup:P2_1nb,id:mp-619032} |
| RD_799402251202_000 | computation | Reference Data From Materials Project: {formula:ZrBrN,spaceGroup:R-3m,id:mp-541912} |
| RD_799423626354_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:Pm2a,id:mp-715035} |
| RD_799427325420_000 | computation | Reference Data From Materials Project: {formula:Zn3(PO6)2,spaceGroup:Pnma,id:mp-867973} |
| RD_799444388619_000 | computation | Reference Data From Materials Project: {formula:Yb4Ge6Rh7,spaceGroup:Im-3m,id:mp-570070} |
| RD_799465475259_000 | computation | Reference Data From Materials Project: {formula:Ca36Sn23,spaceGroup:P4/mbm,id:mp-568774} |
| RD_799466563443_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(SnO5)2,spaceGroup:P-1,id:mp-762819} |
| RD_799466644324_000 | computation | Reference Data From Materials Project: {formula:LiZr3H18N4F19,spaceGroup:P2_1/c,id:mp-601344} |
| RD_799474242049_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_884888047763_000 and ClusterEnergyAndForces_5atom_Si__TE_884888047763_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). |
| RD_799478370499_000 | computation | Ag 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} |
| RD_799480399474_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3CoO8,spaceGroup:R-3m,id:mp-772007} |
| RD_799490742601_000 | computation | Reference Data From Materials Project: {formula:InBrO,spaceGroup:Pmmn,id:mp-27703} |
| RD_799496905320_000 | computation | Reference Data From Materials Project: {formula:NpAs,spaceGroup:Pm-3m,id:mp-20895} |
| RD_799527626499_000 | computation | Reference Data From Materials Project: {formula:Sr11LaFe6(MoO6)6,spaceGroup:P1,id:mp-735565} |
| RD_799531313245_000 | computation | Reference Data From Materials Project: {formula:SrGeO3,spaceGroup:P-62m,id:mp-555731} |
| RD_799537729299_000 | computation | Reference Data From Materials Project: {formula:Ta2CrOs,spaceGroup:Fm-3m,id:mp-867774} |
| RD_799548143734_000 | computation | Reference Data From Materials Project: {formula:LaNiSb,spaceGroup:F-43m,id:mp-961707} |
| RD_799551747286_000 | computation | Reference Data From Materials Project: {formula:Zn4B6SeO12,spaceGroup:I-43m,id:mp-14921} |
| RD_799558584552_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P4_1,id:mp-866505} |
| RD_799562209777_000 | computation | Reference Data From Materials Project: {formula:Sr2BN2F,spaceGroup:Pmnb,id:mp-10234} |
| RD_799583544295_000 | computation | Reference Data From Materials Project: {formula:PaC,spaceGroup:Fm-3m,id:mp-567580} |
| RD_799597196640_000 | computation | La in AFLOW crystal prototype A_hP4_194_ac (alpha-La). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_799599013734_000 | computation | AlNb 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} |
| RD_799599594362_000 | computation | Reference Data From Materials Project: {formula:GaCuO2,spaceGroup:P6_3/mmc,id:mp-11019} |
| RD_799607247703_000 | computation | Reference Data From Materials Project: {formula:BH4O2F3,spaceGroup:P2_1/c,id:mp-696656} |
| RD_799639413939_000 | computation | Reference Data From Materials Project: {formula:Dy2SO2,spaceGroup:P-3m1,id:mp-12669} |
| RD_799655226894_000 | computation | Reference Data From Materials Project: {formula:Sn2SbS2I3,spaceGroup:Cmcm,id:mp-561134} |
| RD_799665086220_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:Cm,id:mp-764024} |
| RD_799677759121_000 | computation | Reference Data From Materials Project: {formula:Ga2Ir,spaceGroup:Cmcm,id:mp-31253} |
| RD_799678005899_000 | computation | Reference Data From Materials Project: {formula:Fe7S8,spaceGroup:P3_1,id:mp-21688} |
| RD_799712107331_000 | computation | Reference Data From Materials Project: {formula:TeRuPb,spaceGroup:F-43m,id:mp-631365} |
| RD_799714208476_000 | computation | Reference Data From Materials Project: {formula:CsHg2,spaceGroup:Imcm,id:mp-574379} |
| RD_799726207700_000 | computation | Reference Data From Materials Project: {formula:DyAl2Ni,spaceGroup:Cmcm,id:mp-569385} |
| RD_799728949295_000 | computation | Reference Data From Materials Project: {formula:BaNaSb,spaceGroup:F-43m,id:mp-961774} |
| RD_799735623924_000 | computation | Reference Data From Materials Project: {formula:Sc2BeRu,spaceGroup:Fm-3m,id:mp-862553} |
| RD_799739916027_000 | computation | Reference Data From Materials Project: {formula:Tc2P3,spaceGroup:C2/m,id:mp-11690} |
| RD_799747233428_000 | computation | Reference Data From Materials Project: {formula:Li4Si3NiO9,spaceGroup:C2,id:mp-767900} |
| RD_799782561332_000 | computation | Reference Data From Materials Project: {formula:Na3GaP8O23,spaceGroup:P4_132,id:mp-14390} |
| RD_799788004343_000 | 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} |
| RD_799801003927_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(OF)2,spaceGroup:Cmmm,id:mp-765987} |
| RD_799810331176_000 | computation | Reference Data From Materials Project: {formula:Na3FeO4,spaceGroup:Pmn2_1,id:mp-849404} |
| RD_799816436202_000 | computation | Reference Data From Materials Project: {formula:NaNiPO4,spaceGroup:Pnma,id:mp-777039} |
| RD_799817658992_000 | computation | Reference Data From Materials Project: {formula:NaTaNi,spaceGroup:F-43m,id:mp-631337} |
| RD_799831071229_000 | computation | Reference Data From Materials Project: {formula:Ti8C5,spaceGroup:R-3m,id:mp-27919} |
| RD_799839404768_000 | computation | Reference Data From Materials Project: {formula:SmBi2IO4,spaceGroup:P4/mmm,id:mp-552292} |
| RD_799844366020_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF5,spaceGroup:Pbc2_1,id:mp-767727} |
| RD_799851531245_000 | computation | Reference Data From Materials Project: {formula:CoS2,spaceGroup:Pa3,id:mp-2070} |
| RD_799856196075_000 | computation | Reference Data From Materials Project: {formula:Ba6Cu11F34,spaceGroup:P-1,id:mp-15387} |
| RD_799859512110_000 | computation | Reference Data From Materials Project: {formula:KLi4CrO5,spaceGroup:P-1,id:mp-772252} |
| RD_799864881119_000 | computation | Reference Data From Materials Project: {formula:CsCu2I3,spaceGroup:Ccmm,id:mp-23431} |
| RD_799866455446_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P-1,id:mp-767700} |
| RD_799874779164_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:P-3m1,id:mp-543096} |
| RD_799905637594_000 | computation | Reference Data From Materials Project: {formula:Li2P2WO8,spaceGroup:Pc,id:mp-763511} |
| RD_799906007795_000 | computation | Reference Data From Materials Project: {formula:Lu2C3,spaceGroup:I-43d,id:mp-15319} |
| RD_799925954075_000 | computation | Reference Data From Materials Project: {formula:K3SiTe3,spaceGroup:C2/m,id:mp-7657} |
| RD_799938197267_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb2Fe3O16,spaceGroup:Cm,id:mp-770941} |
| RD_799943242200_000 | computation | Reference Data From Materials Project: {formula:TaFeSb,spaceGroup:F-43m,id:mp-631267} |
| RD_799958648531_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_146567067199_000 and ClusterEnergyAndForces_5atom_Si__TE_146567067199_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). |
| RD_799971083292_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:P-3m1,id:mp-767107} |
| RD_799974100079_000 | computation | Reference Data From Materials Project: {formula:SrMg,spaceGroup:Pm-3m,id:mp-2564} |
| RD_799981482444_000 | computation | Reference Data From Materials Project: {formula:Cs2TlMoF6,spaceGroup:Fm-3m,id:mp-560710} |
| RD_800004548733_000 | computation | Reference Data From Materials Project: {formula:NbSeOF7,spaceGroup:Pcmn,id:mp-17921} |
| RD_800023806672_000 | computation | Reference Data From Materials Project: {formula:H3SNO3,spaceGroup:Pbca,id:mp-721279} |
| RD_800061218219_000 | computation | Reference Data From Materials Project: {formula:Dy2S3,spaceGroup:Pmnb,id:mp-8850} |
| RD_800086874931_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_800088053709_000 | computation | Reference Data From Materials Project: {formula:Er7(CuTe4)3,spaceGroup:Cm,id:mp-685943} |
| RD_800092915406_000 | computation | Reference Data From Materials Project: {formula:YTmO3,spaceGroup:P6_3cm,id:mp-768353} |
| RD_800112109429_000 | 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} |
| RD_800167679705_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-14048} |
| RD_800182009365_000 | computation | Reference Data From Materials Project: {formula:Li9V3P8O29,spaceGroup:P1,id:mp-764191} |
| RD_800183521598_000 | computation | Reference Data From Materials Project: {formula:AsSe,spaceGroup:P2_1/c,id:mp-542570} |
| RD_800205511819_000 | computation | Reference Data From Materials Project: {formula:Ce(FeP3)4,spaceGroup:Im3,id:mp-16272} |
| RD_800206255586_000 | computation | Reference Data From Materials Project: {formula:Pt,spaceGroup:Fm-3m,id:mp-126} |
| RD_800209510153_000 | computation | Reference Data From Materials Project: {formula:CrCuO2,spaceGroup:R-3m,id:mp-795616} |
| RD_800211733856_000 | computation | Reference Data From Materials Project: {formula:CuHCO4,spaceGroup:P6_3/m,id:mp-769935} |
| RD_800216290695_000 | computation | Reference Data From Materials Project: {formula:HoS,spaceGroup:Fm-3m,id:mp-1240} |
| RD_800217889582_000 | computation | Reference Data From Materials Project: {formula:VPt3,spaceGroup:Pm-3m,id:mp-372} |
| RD_800233015119_000 | computation | Reference Data From Materials Project: {formula:Li2VGa3O8,spaceGroup:P1,id:mp-763262} |
| RD_800240334992_000 | computation | Reference Data From Materials Project: {formula:BaCu2GeS4,spaceGroup:P3_121,id:mp-17947} |
| RD_800244615109_000 | computation | Reference Data From Materials Project: {formula:NpRh3,spaceGroup:Pm-3m,id:mp-11536} |
| RD_800272949813_000 | computation | Reference Data From Materials Project: {formula:Al3P2H14(O5F)3,spaceGroup:P-1,id:mp-698160} |
| RD_800291090741_000 | computation | Reference Data From Materials Project: {formula:YbZrRh2,spaceGroup:Fm-3m,id:mp-865536} |
| RD_800310289288_000 | computation | Reference Data From Materials Project: {formula:Sm2As4O9,spaceGroup:P-1,id:mp-4794} |
| RD_800314093533_000 | computation | Reference Data From Materials Project: {formula:Fe2P4Pb3O16,spaceGroup:P2_1/c,id:mp-704946} |
| RD_800317221694_000 | computation | Se in AFLOW crystal prototype A_hR1_166_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} |
| RD_800320563625_000 | computation | Reference Data From Materials Project: {formula:LiTiS2,spaceGroup:P-3m1,id:mp-9615} |
| RD_800327122095_000 | computation | Reference Data From Materials Project: {formula:UCo2,spaceGroup:Fd-3m,id:mp-1383} |
| RD_800377538834_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556950} |
| RD_800377633204_000 | computation | Reference Data From Materials Project: {formula:Co2Mo4N,spaceGroup:Fd-3m,id:mp-644838} |
| RD_800393373402_000 | computation | Reference Data From Materials Project: {formula:NaIO3,spaceGroup:Pna2_1,id:mp-559252} |
| RD_800399746454_000 | computation | Reference Data From Materials Project: {formula:Hg2W2O7,spaceGroup:P-1,id:mp-773392} |
| RD_800401663517_000 | computation | SZn in AFLOW crystal prototype AB_hP36_156_6a6b6c_6a6b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_800410779982_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P2_1,id:mp-753179} |
| RD_800424029756_000 | computation | Reference Data From Materials Project: {formula:Pr2Ti2S2O5,spaceGroup:I4/mmm,id:mp-552963} |
| RD_800425756932_000 | computation | BZr in AFLOW crystal prototype A12B_cF52_225_h_b (UB12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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} |
| RD_800426087678_000 | computation | Reference Data From Materials Project: {formula:Ac2S3,spaceGroup:I-42d,id:mp-32800} |
| RD_800438096564_000 | computation | Reference Data From Materials Project: {formula:Li2V3WO8,spaceGroup:R-3m,id:mp-771496} |
| RD_800446996709_000 | computation | Reference Data From Materials Project: {formula:Li2ZnGe,spaceGroup:P-3m1,id:mp-569115} |
| RD_800453307061_000 | computation | Reference Data From Materials Project: {formula:ErCuTe2ClO6,spaceGroup:P2_1/c,id:mp-555884} |
| RD_800474536358_000 | computation | Reference Data From Materials Project: {formula:H4Pb(CO3)2,spaceGroup:Pmcn,id:mp-600174} |
| RD_800485227474_000 | computation | Reference Data From Materials Project: {formula:LiMn10O20,spaceGroup:I4_1/a,id:mp-768056} |
| RD_800486897039_000 | computation | Reference Data From Materials Project: {formula:In4GeSe4,spaceGroup:Pa3,id:mp-530545} |
| RD_800492651151_000 | computation | Reference Data From Materials Project: {formula:LiTi2V3O12,spaceGroup:P1,id:mp-762150} |
| RD_800500360938_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763284} |
| RD_800506943685_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC9BrO9,spaceGroup:P2_1/c,id:mp-704550} |
| RD_800536461024_000 | computation | OP in AFLOW crystal prototype A5B2_oP28_62_3cd_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} |
| RD_800544482537_000 | computation | Reference Data From Materials Project: {formula:Mn17Nb31N48,spaceGroup:P312,id:mp-685705} |
| RD_800548554695_000 | computation | Reference Data From Materials Project: {formula:Cl2,spaceGroup:P4_2/ncm,id:mp-570778} |
| RD_800586068417_000 | computation | Reference Data From Materials Project: {formula:CrBPbO4,spaceGroup:Pmnb,id:mp-25685} |
| RD_800589863130_000 | computation | Reference Data From Materials Project: {formula:CaMgHg2,spaceGroup:Fm-3m,id:mp-867144} |
| RD_800595898424_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-781134} |
| RD_800601445933_000 | computation | Reference Data From Materials Project: {formula:K2CrH2F8,spaceGroup:P2_1/c,id:mp-866728} |
| RD_800615948651_000 | computation | Reference Data From Materials Project: {formula:RbGdO2,spaceGroup:R-3m,id:mp-7976} |
| RD_800689723832_000 | computation | Reference Data From Materials Project: {formula:Ta2MnO6,spaceGroup:Pnab,id:mp-561542} |
| RD_800693997016_000 | computation | Reference Data From Materials Project: {formula:Li2CrO3,spaceGroup:Cc,id:mp-770192} |
| RD_800719370715_000 | computation | Reference Data From Materials Project: {formula:Ti4Ga3Ni2,spaceGroup:P-62m,id:mp-30705} |
| RD_800721178870_000 | computation | Reference Data From Materials Project: {formula:K2MoCl6,spaceGroup:Fm-3m,id:mp-27826} |
| RD_800731874956_000 | computation | Reference Data From Materials Project: {formula:Na15Pb4,spaceGroup:I-43d,id:mp-21895} |
| RD_800735148473_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pnma,id:mp-780929} |
| RD_800757068674_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-764751} |
| RD_800759741185_000 | computation | Reference Data From Materials Project: {formula:GaBPbO4,spaceGroup:Pmnb,id:mp-505743} |
| RD_800781575943_000 | computation | Reference Data From Materials Project: {formula:SrH3C3O7,spaceGroup:P2_1/c,id:mp-736390} |
| RD_800806299738_000 | computation | Reference Data From Materials Project: {formula:HgO,spaceGroup:Pcmn,id:mp-1224} |
| RD_800815039356_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2_1nm,id:mp-850984} |
| RD_800848536387_000 | computation | Reference Data From Materials Project: {formula:CsPPbS4,spaceGroup:Pcmn,id:mp-562569} |
| RD_800849217426_000 | computation | BC in AFLOW crystal prototype AB7_oP8_25_a_bcdef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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} |
| RD_800856229243_000 | computation | Reference Data From Materials Project: {formula:Na3ReO5,spaceGroup:P3_121,id:mp-28205} |
| RD_800861358017_000 | computation | Reference Data From Materials Project: {formula:Ba3NiSb2O9,spaceGroup:P6_3/mmc,id:mp-19697} |
| RD_800868800417_000 | computation | Reference Data From Materials Project: {formula:RbIn5S8,spaceGroup:C2/m,id:mp-20938} |
| RD_800869917864_000 | computation | C 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} |
| RD_800870141479_000 | computation | Reference Data From Materials Project: {formula:LiCoO2,spaceGroup:Imcm,id:mp-853240} |
| RD_800882054137_000 | computation | Reference Data From Materials Project: {formula:Ca3Pb,spaceGroup:Pm-3m,id:mp-30479} |
| RD_800885607419_000 | computation | Reference Data From Materials Project: {formula:Ni2P,spaceGroup:P-62m,id:mp-21167} |
| RD_800889957013_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_800895059775_000 | computation | Reference Data From Materials Project: {formula:Mn3Nb2Cr3O16,spaceGroup:P1,id:mp-771853} |
| RD_800895729231_000 | computation | Reference Data From Materials Project: {formula:LiCuF3,spaceGroup:Cm2m,id:mp-760814} |
| RD_800907694349_000 | computation | Reference Data From Materials Project: {formula:CaPd2,spaceGroup:Fd-3m,id:mp-833} |
| RD_800913038875_000 | computation | Reference Data From Materials Project: {formula:RbTaO3,spaceGroup:R3m,id:mp-755018} |
| RD_800925692934_000 | computation | Reference Data From Materials Project: {formula:TiVW,spaceGroup:F-43m,id:mp-631373} |
| RD_800931028043_000 | computation | Reference Data From Materials Project: {formula:Li2ZrF6,spaceGroup:P2_1/c,id:mp-542219} |
| RD_800946342805_000 | computation | Reference Data From Materials Project: {formula:Nb5(NiP)4,spaceGroup:I4/m,id:mp-10430} |
| RD_800962659413_000 | computation | Reference Data From Materials Project: {formula:PH9C2N4O5,spaceGroup:P-1,id:mp-707958} |
| RD_800973692599_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P-1,id:mp-763832} |
| RD_800975805859_000 | computation | Reference Data From Materials Project: {formula:Hg2TeO3,spaceGroup:P2cm,id:mp-29510} |
| RD_800994030277_000 | computation | Reference Data From Materials Project: {formula:KV2P2H4O13,spaceGroup:P-1,id:mp-643841} |
| RD_801012837198_000 | computation | Reference Data From Materials Project: {formula:ScTaOs2,spaceGroup:Fm-3m,id:mp-862699} |
| RD_801014604649_000 | computation | Reference Data From Materials Project: {formula:CePO4,spaceGroup:P6_422,id:mp-557624} |
| RD_801027149712_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:I-43m,id:mp-864900} |
| RD_801051031033_000 | computation | Reference Data From Materials Project: {formula:GaCuRh2,spaceGroup:Fm-3m,id:mp-862485} |
| RD_801061473602_000 | computation | Reference Data From Materials Project: {formula:MgMo2O7,spaceGroup:P2_1/c,id:mp-504620} |
| RD_801099458651_000 | computation | Reference Data From Materials Project: {formula:TaTiTc2,spaceGroup:Fm-3m,id:mp-861912} |
| RD_801116632553_000 | computation | Reference Data From Materials Project: {formula:Mn5Cr2O12,spaceGroup:C2,id:mp-771632} |
| RD_801138093769_000 | computation | Reference Data From Materials Project: {formula:TiSnPd,spaceGroup:F-43m,id:mp-961682} |
| RD_801153482679_000 | 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} |
| RD_801164693252_000 | computation | Reference Data From Materials Project: {formula:Zr12Si2Bi2P16PbO72,spaceGroup:P1,id:mp-693759} |
| RD_801173997492_000 | computation | Reference Data From Materials Project: {formula:Tb2Zn17,spaceGroup:P6_3/mmc,id:mp-30880} |
| RD_801175313812_000 | computation | Reference Data From Materials Project: {formula:BaH9IO5,spaceGroup:P-1,id:mp-766855} |
| RD_801190437151_000 | computation | Reference Data From Materials Project: {formula:Ba3(AlGe)2,spaceGroup:Immm,id:mp-10669} |
| RD_801190450452_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_801191295939_000 | computation | Reference Data From Materials Project: {formula:SmPPt,spaceGroup:P-6m2,id:mp-10738} |
| RD_801193423885_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_801195942548_000 | computation | Reference Data From Materials Project: {formula:Rb2GeF6,spaceGroup:P-3m1,id:mp-7949} |
| RD_801222296328_000 | computation | Reference Data From Materials Project: {formula:Sr3U(Te2O7)2,spaceGroup:C2/c,id:mp-555451} |
| RD_801235983680_000 | computation | Reference Data From Materials Project: {formula:Ca2Ga2Si(HO4)2,spaceGroup:P1,id:mp-677422} |
| RD_801243425602_000 | computation | Reference Data From Materials Project: {formula:AlWO4,spaceGroup:C2/m,id:mp-19413} |
| RD_801251144981_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2SiO7,spaceGroup:P-42_1m,id:mp-559691} |
| RD_801265229137_000 | computation | Reference Data From Materials Project: {formula:DyMgAg2,spaceGroup:Fm-3m,id:mp-862680} |
| RD_801271830692_000 | computation | Reference Data From Materials Project: {formula:TaV2,spaceGroup:Fd-3m,id:mp-567276} |
| RD_801279179598_000 | computation | Reference Data From Materials Project: {formula:NbNO,spaceGroup:P1,id:mp-781710} |
| RD_801290184177_000 | computation | Reference Data From Materials Project: {formula:Na3Bi(P2O7)2,spaceGroup:P-1,id:mp-759684} |
| RD_801328886477_000 | computation | Reference Data From Materials Project: {formula:SmSnAu,spaceGroup:F-43m,id:mp-13305} |
| RD_801358675259_000 | computation | Reference Data From Materials Project: {formula:CdPH6NO5,spaceGroup:Pcmn,id:mp-505364} |
| RD_801362786700_000 | computation | Reference Data From Materials Project: {formula:NaTlO,spaceGroup:Pm,id:mp-867680} |
| RD_801369124798_000 | computation | Reference Data From Materials Project: {formula:Li4Cu(PO3)6,spaceGroup:C2/c,id:mp-759341} |
| RD_801380949994_000 | 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} |
| RD_801387315991_000 | computation | Reference Data From Materials Project: {formula:KCu3Ag(MoO4)4,spaceGroup:P2_1/c,id:mp-699550} |
| RD_801417306426_000 | computation | Reference Data From Materials Project: {formula:Rb2MgH12(SeO7)2,spaceGroup:P2_1/c,id:mp-780006} |
| RD_801422458739_000 | computation | Reference Data From Materials Project: {formula:Ga4P4O17,spaceGroup:Fm-3c,id:mp-647209} |
| RD_801437840531_000 | computation | Reference Data From Materials Project: {formula:KLi(WO3)3,spaceGroup:Cc,id:mp-771634} |
| RD_801444095373_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3NiO8,spaceGroup:P-1,id:mp-762635} |
| RD_801452882631_000 | computation | Reference Data From Materials Project: {formula:Na2ZnGe2(HO2)4,spaceGroup:Pbcn,id:mp-699457} |
| RD_801458022257_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-662706} |
| RD_801462133446_000 | computation | K in AFLOW crystal prototype A_tP4_123_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': 0} |
| RD_801464212447_000 | computation | Reference Data From Materials Project: {formula:VCo2Sn,spaceGroup:Fm-3m,id:mp-21469} |
| RD_801492980085_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-771294} |
| RD_801504091048_000 | computation | Reference Data From Materials Project: {formula:MnTcPd,spaceGroup:F-43m,id:mp-631342} |
| RD_801509368286_000 | computation | Reference Data From Materials Project: {formula:MnF3,spaceGroup:P321,id:mp-766789} |
| RD_801514126846_000 | computation | Reference Data From Materials Project: {formula:U2SeN2,spaceGroup:P-3m1,id:mp-3048} |
| RD_801519297222_000 | computation | Reference Data From Materials Project: {formula:KCeF4,spaceGroup:Pmnb,id:mp-504644} |
| RD_801522123919_000 | computation | Reference Data From Materials Project: {formula:KAuSe2,spaceGroup:P4/mbm,id:mp-29138} |
| RD_801526899295_000 | computation | Reference Data From Materials Project: {formula:CeBO3,spaceGroup:P2_1/m,id:mp-20178} |
| RD_801536686822_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pna2_1,id:mp-762166} |
| RD_801551357540_000 | computation | Reference Data From Materials Project: {formula:P4S3,spaceGroup:Pcmn,id:mp-1469} |
| RD_801570233865_000 | computation | B in AFLOW crystal prototype A_hR12_166_2h (alpha-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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} |
| RD_801635038667_000 | computation | Reference Data From Materials Project: {formula:Dy2IrRh,spaceGroup:Fm-3m,id:mp-864999} |
| RD_801637097797_000 | computation | Reference Data From Materials Project: {formula:TiMn3O8,spaceGroup:P6_3mc,id:mp-773245} |
| RD_801664573204_000 | computation | Reference Data From Materials Project: {formula:Nd2SeO2,spaceGroup:P-3m1,id:mp-13971} |
| RD_801673173207_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P2_1/c,id:mp-765273} |
| RD_801675926893_000 | computation | Reference Data From Materials Project: {formula:H7CSeN3O4,spaceGroup:P2_1/c,id:mp-601383} |
| RD_801693339164_000 | computation | Reference Data From Materials Project: {formula:CuTeO4,spaceGroup:P2/m,id:mp-755455} |
| RD_801702140429_000 | computation | Reference Data From Materials Project: {formula:NaTlO2,spaceGroup:R-3m,id:mp-3056} |
| RD_801716671048_000 | computation | Reference Data From Materials Project: {formula:BaEr2CoO5,spaceGroup:Immm,id:mp-18746} |
| RD_801718751042_000 | computation | Reference Data From Materials Project: {formula:Tc,spaceGroup:P6_3/mmc,id:mp-867351} |
| RD_801761865793_000 | computation | Reference Data From Materials Project: {formula:Y13Cd58,spaceGroup:P6_3/mmc,id:mp-582709} |
| RD_801768924721_000 | computation | Reference Data From Materials Project: {formula:SbTeClO3,spaceGroup:Pmcn,id:mp-559379} |
| RD_801782526193_000 | computation | Reference Data From Materials Project: {formula:Ni3Pt,spaceGroup:Pm-3m,id:mp-12798} |
| RD_801798425542_000 | computation | Reference Data From Materials Project: {formula:TlAgI2,spaceGroup:I4/mcm,id:mp-27801} |
| RD_801809154779_000 | computation | Reference Data From Materials Project: {formula:SiP3RuO11,spaceGroup:R-3c,id:mp-562501} |
| RD_801823447354_000 | computation | Reference Data From Materials Project: {formula:GdGaGe2O7,spaceGroup:P2_1/c,id:mp-651847} |
| RD_801831370471_000 | computation | Reference Data From Materials Project: {formula:Cu3Sn,spaceGroup:P6_3/mmc,id:mp-13138} |
| RD_801848936571_000 | computation | Reference Data From Materials Project: {formula:La2Sn2O7,spaceGroup:Fd-3m,id:mp-4086} |
| RD_801860051300_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnH4,spaceGroup:Pnma,id:mp-697575} |
| RD_801887379730_000 | computation | Reference Data From Materials Project: {formula:K2CrPCO7,spaceGroup:P2_1/m,id:mp-773258} |
| RD_801894407245_000 | computation | Reference Data From Materials Project: {formula:Nd5Si3,spaceGroup:I4/mcm,id:mp-567735} |
| RD_801910124704_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:P2_1,id:mp-780744} |
| RD_801916685772_000 | computation | Reference Data From Materials Project: {formula:Li23Ni17O40,spaceGroup:P-1,id:mp-705828} |
| RD_801927407625_000 | computation | Reference Data From Materials Project: {formula:PmAg2Pb,spaceGroup:Fm-3m,id:mp-862876} |
| RD_801928343500_000 | computation | Reference Data From Materials Project: {formula:Fe2Ni(PO4)2,spaceGroup:P2_1/c,id:mp-19609} |
| RD_801934548983_000 | computation | Reference Data From Materials Project: {formula:Nb(PO3)4,spaceGroup:C2/c,id:mp-673088} |
| RD_801934979353_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1/c,id:mp-759122} |
| RD_801962779816_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:P2_1,id:mp-764344} |
| RD_801970888638_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn2Nb3O16,spaceGroup:Cm,id:mp-763979} |
| RD_801983870496_000 | computation | Reference Data From Materials Project: {formula:TeH12AuC4S3N,spaceGroup:P2_1/c,id:mp-560718} |
| RD_801988263631_000 | computation | Reference Data From Materials Project: {formula:LuNi2,spaceGroup:Fd-3m,id:mp-2130} |
| RD_802020692736_000 | computation | Reference Data From Materials Project: {formula:Hf2CoTc,spaceGroup:Fm-3m,id:mp-866088} |
| RD_802026088507_000 | computation | Reference Data From Materials Project: {formula:KBaVO4,spaceGroup:Pmnb,id:mp-18892} |
| RD_802026748044_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:P3_121,id:mp-780932} |
| RD_802028344952_000 | computation | Reference Data From Materials Project: {formula:Dy(AlSi)2,spaceGroup:P-3m1,id:mp-7121} |
| RD_802036435189_000 | computation | Reference Data From Materials Project: {formula:SrLaNbZnO6,spaceGroup:F-43m,id:mp-41918} |
| RD_802040545621_000 | computation | Reference Data From Materials Project: {formula:Ca3Ag8,spaceGroup:Im-3m,id:mp-646824} |
| RD_802051606829_000 | computation | Reference Data From Materials Project: {formula:Li2VSi3O8,spaceGroup:P4_332,id:mp-767616} |
| RD_802068930452_000 | computation | Reference Data From Materials Project: {formula:K2NdPCO7,spaceGroup:P2_1/m,id:mp-772835} |
| RD_802077023848_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_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} |
| RD_802084385120_000 | computation | Reference Data From Materials Project: {formula:Ti9O17,spaceGroup:P-1,id:mp-27273} |
| RD_802097839866_000 | computation | Reference Data From Materials Project: {formula:MgSbPt,spaceGroup:F-43m,id:mp-10184} |
| RD_802126868347_000 | computation | Reference Data From Materials Project: {formula:Ca2MgB2H16(CO9)2,spaceGroup:P2_1/c,id:mp-707983} |
| RD_802138987539_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1,id:mp-18911} |
| RD_802177145994_000 | computation | Reference Data From Materials Project: {formula:Ga(SbBr)4,spaceGroup:Pc2_1n,id:mp-567352} |
| RD_802182578421_000 | computation | Reference Data From Materials Project: {formula:ReCuO4,spaceGroup:P-1,id:mp-768337} |
| RD_802201846743_000 | computation | Reference Data From Materials Project: {formula:YbB2C,spaceGroup:P4_2/mbc,id:mp-866809} |
| RD_802214984082_000 | computation | Reference Data From Materials Project: {formula:HfZnNi2,spaceGroup:Fm-3m,id:mp-864807} |
| RD_802215918301_000 | computation | Reference Data From Materials Project: {formula:Ba2Nb15O32,spaceGroup:R-3,id:mp-28675} |
| RD_802246183934_000 | computation | Reference Data From Materials Project: {formula:YAgHg2,spaceGroup:Fm-3m,id:mp-865502} |
| RD_802279202108_000 | computation | Reference Data From Materials Project: {formula:H13(C5N)2,spaceGroup:P2_1/c,id:mp-605048} |
| RD_802289139653_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Pbnm,id:mp-625152} |
| RD_802290243575_000 | computation | Reference Data From Materials Project: {formula:Ca2(Fe2O3)11,spaceGroup:R32,id:mp-653005} |
| RD_802294289675_000 | computation | Reference Data From Materials Project: {formula:Sc2Mn2O7,spaceGroup:Fd-3m,id:mp-19674} |
| RD_802297363295_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2(PO4)3,spaceGroup:P-1,id:mp-773718} |
| RD_802301924111_000 | computation | Reference Data From Materials Project: {formula:Li6Fe3Sn(PO4)6,spaceGroup:P1,id:mp-778734} |
| RD_802326223591_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Fe(BO3)6,spaceGroup:P1,id:mp-780442} |
| RD_802354192307_000 | computation | Reference Data From Materials Project: {formula:HgB2(CN)8,spaceGroup:P-3m1,id:mp-567699} |
| RD_802358252636_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5Nb3O16,spaceGroup:Cm,id:mp-772157} |
| RD_802358879234_000 | computation | Reference Data From Materials Project: {formula:LiZnAg2,spaceGroup:Fm-3m,id:mp-861625} |
| RD_802368329287_000 | computation | Reference Data From Materials Project: {formula:SmRu2,spaceGroup:Fd-3m,id:mp-1720} |
| RD_802378622369_000 | computation | Reference Data From Materials Project: {formula:Sr4Al14O25,spaceGroup:Pcmm,id:mp-5512} |
| RD_802392526687_000 | computation | O in AFLOW crystal prototype A_hP4_194_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} |
| RD_802408573481_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(CuO2)4,spaceGroup:C2/m,id:mp-769804} |
| RD_802439621368_000 | computation | Reference Data From Materials Project: {formula:Ta4AgS8,spaceGroup:P-1,id:mp-677597} |
| RD_802461491530_000 | computation | Reference Data From Materials Project: {formula:LiAgF3,spaceGroup:R3c,id:mp-759066} |
| RD_802474546435_000 | computation | Reference Data From Materials Project: {formula:Li2MoO3,spaceGroup:C2/m,id:mp-35975} |
| RD_802488725417_000 | computation | Reference Data From Materials Project: {formula:LiZnAg2,spaceGroup:Fm-3m,id:mp-861625} |
| RD_802524592480_000 | computation | Reference Data From Materials Project: {formula:ErInAg2,spaceGroup:Fm-3m,id:mp-30340} |
| RD_802524836806_000 | computation | Reference Data From Materials Project: {formula:Mg17Al11Pd,spaceGroup:Cm,id:mp-865352} |
| RD_802532340352_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3VO8,spaceGroup:Pm,id:mp-763707} |
| RD_802546231287_000 | computation | Ti 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} |
| RD_802574384894_000 | computation | Reference Data From Materials Project: {formula:BaLiAs,spaceGroup:P-6m2,id:mp-10616} |
| RD_802637663877_000 | computation | Reference Data From Materials Project: {formula:BiP3Pb4O13,spaceGroup:Pcmn,id:mp-559583} |
| RD_802639609377_000 | computation | Reference Data From Materials Project: {formula:NaCl,spaceGroup:Pm-3m,id:mp-22851} |
| RD_802672045213_000 | computation | Reference Data From Materials Project: {formula:Fe21Ni9O40,spaceGroup:I-4,id:mp-698680} |
| RD_802676481595_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(HO5)2,spaceGroup:P-1,id:mp-765112} |
| RD_802704381137_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2F7,spaceGroup:C2/c,id:mp-764861} |
| RD_802706684472_000 | computation | Reference Data From Materials Project: {formula:Tl2GeTe3,spaceGroup:Pnam,id:mp-29034} |
| RD_802710128066_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_802751354484_000 | computation | Reference Data From Materials Project: {formula:TmSnPd2,spaceGroup:Fm-3m,id:mp-3942} |
| RD_802785008942_000 | computation | Reference Data From Materials Project: {formula:ScHO2,spaceGroup:Pbnm,id:mp-625678} |
| RD_802786214664_000 | computation | AsGa 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} |
| RD_802790183055_000 | computation | Reference Data From Materials Project: {formula:NaLaMnWO6,spaceGroup:P2_1,id:mp-25027} |
| RD_802801345866_000 | computation | Reference Data From Materials Project: {formula:CaS,spaceGroup:Fm-3m,id:mp-1672} |
| RD_802817418958_000 | computation | Reference Data From Materials Project: {formula:Li3V4CuO12,spaceGroup:C2,id:mp-772122} |
| RD_802855246794_000 | computation | Reference Data From Materials Project: {formula:PRh2,spaceGroup:Fm-3m,id:mp-2732} |
| RD_802880236171_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(WO6)2,spaceGroup:P2_1/c,id:mp-849349} |
| RD_802884508133_000 | computation | Reference Data From Materials Project: {formula:Be(B3H7)2,spaceGroup:P2_1/c,id:mp-27748} |
| RD_802893057559_000 | computation | Reference Data From Materials Project: {formula:Fe2P3(HO3)3,spaceGroup:P6_3/m,id:mp-25692} |
| RD_802894726740_000 | computation | Reference Data From Materials Project: {formula:NaB(CO2)4,spaceGroup:Ccmm,id:mp-559618} |
| RD_802896187464_000 | computation | Reference Data From Materials Project: {formula:LiMn5O8,spaceGroup:P4_332,id:mp-770866} |
| RD_802897061717_000 | computation | Reference Data From Materials Project: {formula:Tb4(SiS4)3,spaceGroup:P2_1/c,id:mp-16402} |
| RD_802899563698_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pbnm,id:mp-863851} |
| RD_802909663007_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:I-43d,id:mp-2852} |
| RD_802920589832_000 | computation | Reference Data From Materials Project: {formula:Er3(P3Pd10)2,spaceGroup:Fm-3m,id:mp-570798} |
| RD_802931829230_000 | computation | Reference Data From Materials Project: {formula:K3PSe4,spaceGroup:Pnam,id:mp-31313} |
| RD_802956143301_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_305297330629_000 and ClusterEnergyAndForces_3atom_Si__TE_305297330629_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). |
| RD_802970034097_000 | computation | Reference Data From Materials Project: {formula:As2S3,spaceGroup:P2_1/c,id:mp-641} |
| RD_802981361675_000 | computation | Reference Data From Materials Project: {formula:LiCo(WO4)2,spaceGroup:P1,id:mp-25483} |
| RD_803015694713_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Si3ClO12,spaceGroup:P-43n,id:mp-23648} |
| RD_803019998271_000 | computation | Reference Data From Materials Project: {formula:BaZn(SeO3)2,spaceGroup:P2_1/c,id:mp-639278} |
| RD_803028905434_000 | computation | Reference Data From Materials Project: {formula:BaGa12O19,spaceGroup:P6_3mc,id:mp-850536} |
| RD_803039609841_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_803045574764_000 | computation | Reference Data From Materials Project: {formula:MgPHO9,spaceGroup:R3,id:mp-720260} |
| RD_803060067659_000 | computation | Te in AFLOW crystal prototype A_hP3_152_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} |
| RD_803072032805_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF5,spaceGroup:Pc,id:mp-768334} |
| RD_803081380281_000 | computation | Reference Data From Materials Project: {formula:Sm3Se4,spaceGroup:I-43d,id:mp-1344} |
| RD_803082855843_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:P6_3mc,id:mp-8883} |
| RD_803088869330_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-774268} |
| RD_803141667618_000 | computation | Reference Data From Materials Project: {formula:PmInPt2,spaceGroup:Fm-3m,id:mp-862925} |
| RD_803150704913_000 | computation | Ag 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} |
| RD_803176648919_000 | computation | Reference Data From Materials Project: {formula:Ho2CdS4,spaceGroup:Fd-3m,id:mp-6942} |
| RD_803181222496_000 | computation | Reference Data From Materials Project: {formula:Ba3Y(BO2)9,spaceGroup:P6_3/m,id:mp-559066} |
| RD_803185191369_000 | computation | Reference Data From Materials Project: {formula:Y3IrI3,spaceGroup:P2_1/m,id:mp-28748} |
| RD_803233229007_000 | computation | Reference Data From Materials Project: {formula:AlCuPt2,spaceGroup:P4/mmm,id:mp-12550} |
| RD_803238667594_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P-1,id:mp-774350} |
| RD_803247282900_000 | computation | Reference Data From Materials Project: {formula:Rb2UBr6,spaceGroup:P4/mnc,id:mp-571265} |
| RD_803310552528_000 | computation | Reference Data From Materials Project: {formula:PtO3,spaceGroup:Pbnm,id:mp-768242} |
| RD_803312437801_000 | computation | Reference Data From Materials Project: {formula:CdBiSe2I,spaceGroup:C2/m,id:mp-570961} |
| RD_803332566550_000 | computation | Reference Data From Materials Project: {formula:LiMnP2HO7,spaceGroup:P-1,id:mp-780113} |
| RD_803341128950_000 | computation | AlNi 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} |
| RD_803357408295_000 | computation | Reference Data From Materials Project: {formula:VCl4,spaceGroup:P2/c,id:mp-570763} |
| RD_803362569665_000 | computation | Reference Data From Materials Project: {formula:LiMnV(P2O7)2,spaceGroup:P1,id:mp-764488} |
| RD_803363410977_000 | computation | Reference Data From Materials Project: {formula:TiSnO3,spaceGroup:R-3,id:mp-754246} |
| RD_803379889226_000 | computation | Reference Data From Materials Project: {formula:NbCo2Sn,spaceGroup:Fm-3m,id:mp-4583} |
| RD_803403402550_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_803406286721_000 | computation | Reference Data From Materials Project: {formula:Zr4N2O5,spaceGroup:P1,id:mp-34584} |
| RD_803410425518_000 | computation | Reference Data From Materials Project: {formula:YbBa2(CuO2)4,spaceGroup:Cmmm,id:mp-15039} |
| RD_803412617166_000 | computation | Reference Data From Materials Project: {formula:AsS3(NF3)2,spaceGroup:P2_1/c,id:mp-560042} |
| RD_803425731976_000 | 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_694707840072_000 and ClusterEnergyAndForces_4atom_Si__TE_694707840072_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). |
| RD_803426670570_000 | computation | Reference Data From Materials Project: {formula:GdOF,spaceGroup:R-3m,id:mp-753721} |
| RD_803460472496_000 | computation | Reference Data From Materials Project: {formula:CoBMo,spaceGroup:Pmnb,id:mp-21347} |
| RD_803466728197_000 | computation | Reference Data From Materials Project: {formula:UGa3,spaceGroup:Pm-3m,id:mp-20214} |
| RD_803480285046_000 | computation | Reference Data From Materials Project: {formula:ScRu2,spaceGroup:P6_3/mmc,id:mp-567750} |
| RD_803500590433_000 | computation | Reference Data From Materials Project: {formula:Cd2PdRh,spaceGroup:Fm-3m,id:mp-865926} |
| RD_803501387690_000 | computation | Reference Data From Materials Project: {formula:LiAcTe2,spaceGroup:Fm-3m,id:mp-864755} |
| RD_803510067155_000 | computation | Reference Data From Materials Project: {formula:HgTe3H12C4N,spaceGroup:P2_1/c,id:mp-698518} |
| RD_803512233603_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:Pc,id:mp-774106} |
| RD_803520288800_000 | computation | Reference Data From Materials Project: {formula:As,spaceGroup:R-3m,id:mp-11} |
| RD_803536907509_000 | computation | Reference Data From Materials Project: {formula:LiV2P3O11,spaceGroup:C2,id:mp-32516} |
| RD_803539368416_000 | computation | Reference Data From Materials Project: {formula:Lu2NiSn6,spaceGroup:Cmmm,id:mp-31136} |
| RD_803559840674_000 | computation | Reference Data From Materials Project: {formula:V2Ge(O2F)2,spaceGroup:Pcmn,id:mp-565352} |
| RD_803576481696_000 | computation | Reference Data From Materials Project: {formula:BaMo2P3O14,spaceGroup:Cc,id:mp-640584} |
| RD_803582941943_000 | computation | Reference Data From Materials Project: {formula:KFe3(PO6)2,spaceGroup:Pmc2_1,id:mp-863293} |
| RD_803594192394_000 | computation | Reference Data From Materials Project: {formula:NiRuBr2,spaceGroup:Fm-3m,id:mp-631488} |
| RD_803602262406_000 | computation | Reference Data From Materials Project: {formula:Rb5ErHf(MoO4)6,spaceGroup:R-3c,id:mp-566429} |
| RD_803605970655_000 | computation | Reference Data From Materials Project: {formula:CdMoPO6,spaceGroup:P2_1/c,id:mp-565194} |
| RD_803612962589_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:Imcm,id:mp-774102} |
| RD_803614602083_000 | computation | Reference Data From Materials Project: {formula:Ca(PrS2)2,spaceGroup:I-42d,id:mp-34185} |
| RD_803634927399_000 | computation | PtV 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} |
| RD_803635580398_000 | computation | Reference Data From Materials Project: {formula:Eu2CuO4,spaceGroup:I4/mmm,id:mp-22306} |
| RD_803651016386_000 | computation | Reference Data From Materials Project: {formula:ScNb6Cl13O3,spaceGroup:I4_122,id:mp-667315} |
| RD_803663733006_000 | computation | Reference Data From Materials Project: {formula:PrIr2,spaceGroup:Fd-3m,id:mp-946} |
| RD_803669840192_000 | computation | Reference Data From Materials Project: {formula:Li8Fe7(PO4)8,spaceGroup:P2_1mn,id:mp-849393} |
| RD_803672284082_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:Fm-3m,id:mp-2741} |
| RD_803674761393_000 | computation | FePt in AFLOW crystal prototype AB3_cP4_221_a_c (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} |
| RD_803680099493_000 | computation | Reference Data From Materials Project: {formula:Ca8Bi12O25,spaceGroup:P1,id:mp-707409} |
| RD_803708591709_000 | computation | Reference Data From Materials Project: {formula:NaLi3Ti2Fe2(PO4)6,spaceGroup:R3,id:mp-850140} |
| RD_803735258557_000 | computation | Reference Data From Materials Project: {formula:Mn2SnO4,spaceGroup:Imcm,id:mp-36884} |
| RD_803735693018_000 | computation | Reference Data From Materials Project: {formula:Ba3Ti3(BO6)2,spaceGroup:P-62m,id:mp-11772} |
| RD_803780887019_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-780582} |
| RD_803832545502_000 | computation | Reference Data From Materials Project: {formula:Al2HgTe4,spaceGroup:I-4,id:mp-7910} |
| RD_803833822499_000 | computation | Reference Data From Materials Project: {formula:AgTe,spaceGroup:Pcmn,id:mp-568761} |
| RD_803847929908_000 | computation | Reference Data From Materials Project: {formula:LiCeTl2,spaceGroup:Fm-3m,id:mp-867295} |
| RD_803858107795_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_333958560290_000 and ClusterEnergyAndForces_5atom_Si__TE_333958560290_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). |
| RD_803885112050_000 | computation | Reference Data From Materials Project: {formula:SiBi2O5,spaceGroup:Pnma,id:mp-769310} |
| RD_803888072182_000 | computation | CrO 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} |
| RD_803889328363_000 | computation | Reference Data From Materials Project: {formula:BaNaHg2,spaceGroup:Fm-3m,id:mp-867147} |
| RD_803892280709_000 | computation | Reference Data From Materials Project: {formula:LiAlFeO4,spaceGroup:Pnma,id:mp-770714} |
| RD_803892505835_000 | computation | Reference Data From Materials Project: {formula:SrMo5O8,spaceGroup:P2_1/c,id:mp-505264} |
| RD_803895833563_000 | 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} |
| RD_803907955764_000 | computation | Reference Data From Materials Project: {formula:Tl3SbSe3,spaceGroup:P2_13,id:mp-4876} |
| RD_803925427742_000 | computation | Reference Data From Materials Project: {formula:AgNO3,spaceGroup:R3m,id:mp-8196} |
| RD_803938065622_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P6_122,id:mp-36775} |
| RD_803945686461_000 | computation | Reference Data From Materials Project: {formula:LiTi3O6,spaceGroup:Fddd,id:mp-752891} |
| RD_803963700073_000 | computation | Reference Data From Materials Project: {formula:Ti3Rh5,spaceGroup:Pmcb,id:mp-17413} |
| RD_803972618572_000 | computation | Reference Data From Materials Project: {formula:Li2Nb6NiO18,spaceGroup:P1,id:mp-763774} |
| RD_803973949597_000 | computation | Reference Data From Materials Project: {formula:Ce3(Al2Si3)2,spaceGroup:P-3m1,id:mp-29113} |
| RD_803991918178_000 | computation | Reference Data From Materials Project: {formula:MgH2(CO2)2,spaceGroup:P2_1/c,id:mp-555000} |
| RD_803995247804_000 | computation | Reference Data From Materials Project: {formula:Rb3Nb2AsSe11,spaceGroup:Cc,id:mp-683902} |
| RD_803996430611_000 | computation | Reference Data From Materials Project: {formula:Sr2HoReO6,spaceGroup:Fm-3m,id:mp-7888} |
| RD_804001125796_000 | computation | Reference Data From Materials Project: {formula:Ba5Gd8Mn4O21,spaceGroup:I4/m,id:mp-19485} |
| RD_804021561466_000 | computation | Reference Data From Materials Project: {formula:LaPd3,spaceGroup:Pm-3m,id:mp-674} |
| RD_804031579764_000 | computation | Reference Data From Materials Project: {formula:TlCo(CO)4,spaceGroup:P2_13,id:mp-18789} |
| RD_804036587745_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P6_3/mmc,id:mp-565592} |
| RD_804047821070_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3SbO8,spaceGroup:R-3m,id:mp-756948} |
| RD_804058374136_000 | computation | Reference Data From Materials Project: {formula:NbRu2Cl,spaceGroup:Fm-3m,id:mp-631412} |
| RD_804061098368_000 | computation | Reference Data From Materials Project: {formula:ThNi5,spaceGroup:P6/mmm,id:mp-1567} |
| RD_804087986061_000 | computation | Reference Data From Materials Project: {formula:CrO2,spaceGroup:P4_2/mnm,id:mp-19177} |
| RD_804107692574_000 | computation | Reference Data From Materials Project: {formula:H3NCl,spaceGroup:Pa3,id:mp-760361} |
| RD_804111625566_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)4,spaceGroup:P1,id:mp-690004} |
| RD_804115188860_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5(NiO6)2,spaceGroup:P2_1,id:mp-762589} |
| RD_804133645105_000 | computation | Reference Data From Materials Project: {formula:Hf2Ge,spaceGroup:I4/mcm,id:mp-9939} |
| RD_804136093376_000 | computation | Rb in AFLOW crystal prototype A_tP4_123_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': 0} |
| RD_804140456740_000 | computation | AlV 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} |
| RD_804149078699_000 | computation | Reference Data From Materials Project: {formula:KIn9Co2,spaceGroup:P6/mmm,id:mp-571263} |
| RD_804153783531_000 | computation | Reference Data From Materials Project: {formula:Er2TiO5,spaceGroup:Cmcm,id:mp-755595} |
| RD_804161574599_000 | computation | Reference Data From Materials Project: {formula:LiClO4,spaceGroup:Pcmn,id:mp-30301} |
| RD_804181426541_000 | computation | PtV in AFLOW crystal prototype AB_tP2_123_a_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} |
| RD_804183315328_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:C2/c,id:mp-866787} |
| RD_804192657789_000 | computation | Reference Data From Materials Project: {formula:LiFeF5,spaceGroup:Pnma,id:mp-776734} |
| RD_804201703273_000 | computation | Reference Data From Materials Project: {formula:Li3CuSbO5,spaceGroup:P1,id:mp-767395} |
| RD_804206330005_000 | computation | Reference Data From Materials Project: {formula:KV3Cu5O13,spaceGroup:P-1,id:mp-699565} |
| RD_804222050188_000 | computation | Reference Data From Materials Project: {formula:Pr5CuSe8,spaceGroup:I-4,id:mp-35031} |
| RD_804233769896_000 | computation | Reference Data From Materials Project: {formula:Eu2SnHg,spaceGroup:Fm-3m,id:mp-867477} |
| RD_804283212011_000 | computation | Reference Data From Materials Project: {formula:Dy2Zr2O7,spaceGroup:Pmmb,id:mp-676319} |
| RD_804283995559_000 | computation | Reference Data From Materials Project: {formula:La2Si2O7,spaceGroup:P2_1/c,id:mp-555800} |
| RD_804295610536_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Im2m,id:mp-600091} |
| RD_804301032261_000 | computation | Reference Data From Materials Project: {formula:V2H15(NO4)3,spaceGroup:P2_1/c,id:mp-745257} |
| RD_804303803194_000 | computation | Reference Data From Materials Project: {formula:Li2PrAs2,spaceGroup:P-3m1,id:mp-7778} |
| RD_804306856061_000 | computation | Reference Data From Materials Project: {formula:Ga5(PS)3,spaceGroup:Pm2m,id:mp-676038} |
| RD_804315865989_000 | computation | Reference Data From Materials Project: {formula:K2FeCo(CN)6,spaceGroup:Fm-3m,id:mp-22776} |
| RD_804316215125_000 | computation | Reference Data From Materials Project: {formula:Sr15Fe10(Bi5O23)2,spaceGroup:C222,id:mp-617430} |
| RD_804328650677_000 | computation | Reference Data From Materials Project: {formula:K3B12H12Br,spaceGroup:C2/m,id:mp-634464} |
| RD_804351614100_000 | computation | Vacancy Diffusion Properties from DFT Calculation: K, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-604318) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_804354597316_000 | computation | Reference Data From Materials Project: {formula:PrTlO3,spaceGroup:Pm-3m,id:mp-754046} |
| RD_804366643362_000 | computation | Reference Data From Materials Project: {formula:Rb2Te,spaceGroup:P6_3/mmc,id:mp-383} |
| RD_804378958905_000 | computation | Reference Data From Materials Project: {formula:CdH4S2O5,spaceGroup:P2_1/c,id:mp-722381} |
| RD_804408253298_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn,spaceGroup:Pm-3m,id:mp-11522} |
| RD_804444486591_000 | computation | Reference Data From Materials Project: {formula:LiMo4P7O24,spaceGroup:P-1,id:mp-705113} |
| RD_804446216603_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_804447735762_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:C2/m,id:mp-778726} |
| RD_804463518582_000 | computation | Reference Data From Materials Project: {formula:ZrMo2,spaceGroup:Fd-3m,id:mp-2049} |
| RD_804468919252_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P6_3,id:mp-680374} |
| RD_804469584470_000 | computation | Reference Data From Materials Project: {formula:Li2V3CuO8,spaceGroup:R-3m,id:mp-853230} |
| RD_804493168038_000 | computation | Reference Data From Materials Project: {formula:U2SnRh2,spaceGroup:P4/mbm,id:mp-639876} |
| RD_804495766735_000 | computation | Reference Data From Materials Project: {formula:NbCrO4,spaceGroup:I4_1md,id:mp-765437} |
| RD_804506458713_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-779303} |
| RD_804521925873_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_804535358673_000 | computation | Reference Data From Materials Project: {formula:LiCrBO3,spaceGroup:P1,id:mp-771379} |
| RD_804551402594_000 | computation | BO in AFLOW crystal prototype A6B_hR14_166_2h_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} |
| RD_804555015649_000 | computation | Reference Data From Materials Project: {formula:Ti9O10,spaceGroup:P-1,id:mp-32813} |
| RD_804556824439_000 | computation | Reference Data From Materials Project: {formula:YbBr3,spaceGroup:R-3,id:mp-685068} |
| RD_804570708960_000 | computation | Reference Data From Materials Project: {formula:Y2CuRu,spaceGroup:Fm-3m,id:mp-865588} |
| RD_804591104493_000 | computation | Reference Data From Materials Project: {formula:Na2Li2Al3Si3ClO12,spaceGroup:P-4,id:mp-43030} |
| RD_804607387018_000 | computation | Reference Data From Materials Project: {formula:Rb2WS4,spaceGroup:Pmnb,id:mp-17048} |
| RD_804619708020_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(O4F)2,spaceGroup:P-1,id:mp-777197} |
| RD_804623890383_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pmn2_1,id:mp-778565} |
| RD_804635422888_000 | computation | Reference Data From Materials Project: {formula:SrTa2Bi2O9,spaceGroup:Ccm2_1,id:mp-23089} |
| RD_804673584594_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)2,spaceGroup:P2_1/c,id:mp-758837} |
| RD_804674474100_000 | computation | Reference Data From Materials Project: {formula:Tm2SiO5,spaceGroup:P2_1/c,id:mp-17704} |
| RD_804691434315_000 | computation | Reference Data From Materials Project: {formula:CoH8(CO5)2,spaceGroup:P2_1/c,id:mp-772431} |
| RD_804700096536_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-762487} |
| RD_804712959634_000 | computation | Reference Data From Materials Project: {formula:CoH12(BrO7)2,spaceGroup:P-3m1,id:mp-643575} |
| RD_804727208519_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:Pc,id:mp-779299} |
| RD_804737415630_000 | computation | Reference Data From Materials Project: {formula:Sr2VO4,spaceGroup:Pc2_1n,id:mp-565780} |
| RD_804765820459_000 | computation | Reference Data From Materials Project: {formula:Lu2InPd2,spaceGroup:P4/mbm,id:mp-12691} |
| RD_804768839071_000 | computation | Reference Data From Materials Project: {formula:TiPt3,spaceGroup:Pm-3m,id:mp-12107} |
| RD_804795186823_000 | computation | Reference Data From Materials Project: {formula:RbAs,spaceGroup:P2_12_12_1,id:mp-10802} |
| RD_804803223832_000 | computation | Reference Data From Materials Project: {formula:PrSb,spaceGroup:Fm-3m,id:mp-1785} |
| RD_804809610414_000 | computation | Reference Data From Materials Project: {formula:CdSiO3,spaceGroup:P2_1/c,id:mp-560560} |
| RD_804817203931_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:P-3m1,id:mp-569912} |
| RD_804820435242_000 | computation | Reference Data From Materials Project: {formula:ScInPt,spaceGroup:P-62m,id:mp-31297} |
| RD_804822450955_000 | computation | CoV 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} |
| RD_804860304233_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:Pbcm,id:mp-777980} |
| RD_804873899202_000 | computation | Reference Data From Materials Project: {formula:LiBePt2,spaceGroup:Fm-3m,id:mp-862316} |
| RD_804895632693_000 | computation | Reference Data From Materials Project: {formula:AcTlAg2,spaceGroup:Fm-3m,id:mp-865958} |
| RD_804906112751_000 | computation | Reference Data From Materials Project: {formula:CdBr2,spaceGroup:R-3m,id:mp-568722} |
| RD_804914573740_000 | computation | Reference Data From Materials Project: {formula:GaSe,spaceGroup:P6_3/mmc,id:mp-1943} |
| RD_804917770431_000 | computation | Reference Data From Materials Project: {formula:GdSnAu,spaceGroup:F-43m,id:mp-20514} |
| RD_804918396275_000 | computation | Reference Data From Materials Project: {formula:Cs5Mo21Se23,spaceGroup:P6_3/m,id:mp-581739} |
| RD_804937901442_000 | computation | Reference Data From Materials Project: {formula:KLa(PO3)4,spaceGroup:P2_1,id:mp-540962} |
| RD_804959411201_000 | computation | Reference Data From Materials Project: {formula:Na4Zr2(SiO4)3,spaceGroup:R3c,id:mp-555472} |
| RD_804966803426_000 | computation | Reference Data From Materials Project: {formula:SrLi2Pb,spaceGroup:Fm-3m,id:mp-867174} |
| RD_804985120746_000 | computation | Reference Data From Materials Project: {formula:ReSnGe,spaceGroup:F-43m,id:mp-631754} |
| RD_804999587874_000 | computation | CeO 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} |
| RD_805011141666_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_805013705318_000 | computation | Reference Data From Materials Project: {formula:Na2SnO3,spaceGroup:P6_3/mcm,id:mp-755486} |
| RD_805013961481_000 | computation | Reference Data From Materials Project: {formula:Lu2V2O7,spaceGroup:Fd-3m,id:mp-642783} |
| RD_805043419032_000 | computation | Reference Data From Materials Project: {formula:CoSbS,spaceGroup:Pbca,id:mp-5881} |
| RD_805051979169_000 | computation | Reference Data From Materials Project: {formula:Sc2O3,spaceGroup:R-3c,id:mp-755313} |
| RD_805087895928_000 | computation | Reference Data From Materials Project: {formula:LiVPHO5,spaceGroup:P-1,id:mp-767213} |
| RD_805097724258_000 | computation | Reference Data From Materials Project: {formula:Na2VSiCO7,spaceGroup:P2_1/m,id:mp-772691} |
| RD_805117173087_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-776713} |
| RD_805124998456_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-770308} |
| RD_805148850172_000 | computation | Reference Data From Materials Project: {formula:HfNiPb,spaceGroup:F-43m,id:mp-961732} |
| RD_805194360699_000 | computation | Reference Data From Materials Project: {formula:NaCd2Pt,spaceGroup:Fm-3m,id:mp-865076} |
| RD_805204541783_000 | computation | Reference Data From Materials Project: {formula:Li(CuO)2,spaceGroup:Pmnb,id:mp-18162} |
| RD_805209814403_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:P1,id:mp-780862} |
| RD_805210373222_000 | computation | Reference Data From Materials Project: {formula:Tm3Sb5O12,spaceGroup:I-43m,id:mp-768450} |
| RD_805215801952_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_367489772088_000 and ClusterEnergyAndForces_3atom_Si__TE_367489772088_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). |
| RD_805220495866_000 | 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} |
| RD_805225375518_000 | computation | CFe in AFLOW crystal prototype AB4_tI10_87_a_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} |
| RD_805226722453_000 | computation | Reference Data From Materials Project: {formula:Be4N6O19,spaceGroup:P3,id:mp-30142} |
| RD_805234143101_000 | computation | Reference Data From Materials Project: {formula:TaFe2,spaceGroup:P6_3/mmc,id:mp-568077} |
| RD_805234779705_000 | computation | Reference Data From Materials Project: {formula:Na2SrFe,spaceGroup:Fm-3m,id:mp-631880} |
| RD_805260109678_000 | computation | Reference Data From Materials Project: {formula:TaTcPb2,spaceGroup:F-43m,id:mp-632176} |
| RD_805260648574_000 | computation | AlPd 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} |
| RD_805298891696_000 | computation | Reference Data From Materials Project: {formula:Li4CrH8SO7,spaceGroup:P2_1/c,id:mp-770612} |
| RD_805299214906_000 | computation | Reference Data From Materials Project: {formula:MgInIr2,spaceGroup:Fm-3m,id:mp-865044} |
| RD_805300465762_000 | computation | Reference Data From Materials Project: {formula:Ba14Pd3Ir8O33,spaceGroup:P321,id:mp-680547} |
| RD_805306943108_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:P2/m,id:mp-850935} |
| RD_805314879161_000 | computation | Reference Data From Materials Project: {formula:Sm,spaceGroup:Fm-3m,id:mp-21377} |
| RD_805324939785_000 | computation | Reference Data From Materials Project: {formula:Na4P2H4CO9,spaceGroup:P-4,id:mp-696155} |
| RD_805352347544_000 | computation | Reference Data From Materials Project: {formula:V2Si2O7,spaceGroup:C2/m,id:mp-769904} |
| RD_805353508867_000 | computation | Reference Data From Materials Project: {formula:Mg3In,spaceGroup:R-3m,id:mp-697180} |
| RD_805353690546_000 | computation | Reference Data From Materials Project: {formula:Pd(S3N)2,spaceGroup:P2_1/c,id:mp-27722} |
| RD_805407603852_000 | computation | Reference Data From Materials Project: {formula:ErFe2,spaceGroup:Fd-3m,id:mp-474} |
| RD_805421191393_000 | computation | Reference Data From Materials Project: {formula:NbTlPt,spaceGroup:F-43m,id:mp-961704} |
| RD_805428054646_000 | computation | Reference Data From Materials Project: {formula:YMgCd2,spaceGroup:Fm-3m,id:mp-865512} |
| RD_805434965584_000 | computation | Reference Data From Materials Project: {formula:SmB2,spaceGroup:P6/mmm,id:mp-10141} |
| RD_805451308633_000 | computation | Reference Data From Materials Project: {formula:U(ClO)2,spaceGroup:Pnma,id:mp-23013} |
| RD_805462348943_000 | computation | Reference Data From Materials Project: {formula:Ba5Sb4,spaceGroup:Cmce,id:mp-10089} |
| RD_805481732014_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pna2_1,id:mp-766763} |
| RD_805494069827_000 | computation | Reference Data From Materials Project: {formula:Cd2Bi6O11,spaceGroup:P1,id:mp-675654} |
| RD_805495262131_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(BO3)2,spaceGroup:Pnnm,id:mp-769946} |
| RD_805505501539_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_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} |
| RD_805511231123_000 | computation | Reference Data From Materials Project: {formula:Nb12I21Br,spaceGroup:Pb2b,id:mp-686084} |
| RD_805547910571_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Co3Ni3O16,spaceGroup:Cm,id:mp-763146} |
| RD_805564651415_000 | computation | Reference Data From Materials Project: {formula:Fe7S12,spaceGroup:Pc,id:mp-684707} |
| RD_805573002158_000 | computation | Reference Data From Materials Project: {formula:Li3Co4NiO8,spaceGroup:C2/m,id:mp-771085} |
| RD_805575417565_000 | computation | Reference Data From Materials Project: {formula:NdFeO3,spaceGroup:Pbnm,id:mp-24990} |
| RD_805580805756_000 | computation | Reference Data From Materials Project: {formula:ZrSnRh,spaceGroup:P-62c,id:mp-4667} |
| RD_805599476558_000 | computation | CN in AFLOW crystal prototype AB2_tI6_119_a_f (carbo-nitride; C1N2, ICSD #247678). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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} |
| RD_805603795625_000 | computation | Reference Data From Materials Project: {formula:NaN3,spaceGroup:C2/m,id:mp-22777} |
| RD_805667811608_000 | computation | Reference Data From Materials Project: {formula:Li3N,spaceGroup:P6/mmm,id:mp-2251} |
| RD_805676064810_000 | computation | Reference Data From Materials Project: {formula:Yb11(Sm2Se11)2,spaceGroup:C2/m,id:mp-641743} |
| RD_805678611945_000 | computation | Reference Data From Materials Project: {formula:Ba3BPO7,spaceGroup:P6_3mc,id:mp-554479} |
| RD_805696256474_000 | computation | Reference Data From Materials Project: {formula:SrAlGa,spaceGroup:F-43m,id:mp-961672} |
| RD_805708956347_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_415158184438_000 and ClusterEnergyAndForces_5atom_Si__TE_415158184438_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). |
| RD_805726082392_000 | computation | Reference Data From Materials Project: {formula:MnPS3,spaceGroup:C2/m,id:mp-8613} |
| RD_805732458368_000 | computation | Reference Data From Materials Project: {formula:Zn(InSe2)2,spaceGroup:I-4,id:mp-22607} |
| RD_805743513537_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_401987354457_000 and ClusterEnergyAndForces_3atom_Si__TE_401987354457_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). |
| RD_805756205310_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:I-4m2,id:mp-32880} |
| RD_805775334730_000 | computation | Reference Data From Materials Project: {formula:Ca(CO2)2,spaceGroup:P2/m,id:mp-558543} |
| RD_805777052461_000 | computation | Reference Data From Materials Project: {formula:Sr7Mn4O13,spaceGroup:P2_1/c,id:mp-642482} |
| RD_805782185569_000 | computation | Reference Data From Materials Project: {formula:Li2MnOF3,spaceGroup:C2/m,id:mp-767180} |
| RD_805786880649_000 | computation | Reference Data From Materials Project: {formula:HoGe2Ir,spaceGroup:Immm,id:mp-17794} |
| RD_805790294168_000 | computation | Reference Data From Materials Project: {formula:K3FeSe3,spaceGroup:P2_1/c,id:mp-541997} |
| RD_805814382588_000 | computation | Reference Data From Materials Project: {formula:CaV2O4,spaceGroup:Pmnb,id:mp-540837} |
| RD_805834036205_000 | computation | Reference Data From Materials Project: {formula:Na3BSbAsO7,spaceGroup:P2_1/m,id:mp-770738} |
| RD_805843043526_000 | computation | Reference Data From Materials Project: {formula:BaCa4(CuN2)2,spaceGroup:P4/ncc,id:mp-569603} |