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_060601056407_000 | computation | Reference Data From Materials Project: {formula:Y(FeSi)2,spaceGroup:I4/mmm,id:mp-5288} |
| RD_060606130714_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2CuO6,spaceGroup:Ccme,id:mp-774095} |
| RD_060613120320_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P1,id:mp-781498} |
| RD_060614634225_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-2930} |
| RD_060654832596_000 | computation | Reference Data From Materials Project: {formula:Eu2LiCBr3N2,spaceGroup:Fd-3m,id:mp-568863} |
| RD_060660749317_000 | computation | Reference Data From Materials Project: {formula:CaTeCO5,spaceGroup:Pcab,id:mp-559128} |
| RD_060661551349_000 | computation | Reference Data From Materials Project: {formula:Os,spaceGroup:Fm-3m,id:mp-8643} |
| RD_060664816446_000 | computation | Reference Data From Materials Project: {formula:BaZnO2,spaceGroup:P3_121,id:mp-4236} |
| RD_060670737981_000 | computation | Reference Data From Materials Project: {formula:EuKPSe4,spaceGroup:Pcmn,id:mp-628715} |
| RD_060677469626_000 | computation | Reference Data From Materials Project: {formula:ZnAg2GeO4,spaceGroup:Pc,id:mp-15144} |
| RD_060718534313_000 | computation | Reference Data From Materials Project: {formula:CoSb2S2(OF3)4,spaceGroup:P-1,id:mp-629319} |
| RD_060720755796_000 | computation | Pd 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_060726938628_000 | computation | Reference Data From Materials Project: {formula:NdZnPO,spaceGroup:R-3m,id:mp-9518} |
| RD_060729529479_000 | computation | Reference Data From Materials Project: {formula:LiBi3(IO2)2,spaceGroup:Cmcm,id:mp-775430} |
| RD_060733603828_000 | computation | Reference Data From Materials Project: {formula:Li5Ca7Sn11,spaceGroup:Cmcm,id:mp-672336} |
| RD_060762265193_000 | computation | OSi in AFLOW crystal prototype A2B_hR18_148_def_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_060777305308_000 | computation | Reference Data From Materials Project: {formula:CeGaPd2,spaceGroup:Pcmn,id:mp-639863} |
| RD_060790833602_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:C2/c,id:mp-585220} |
| RD_060796780539_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_851749452692_000 and ClusterEnergyAndForces_3atom_Si__TE_851749452692_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_060801341226_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_632436325136_000 and ClusterEnergyAndForces_5atom_Si__TE_632436325136_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_060806528487_000 | computation | Reference Data From Materials Project: {formula:LiNbCoO4,spaceGroup:P4_322,id:mp-777452} |
| RD_060813703361_000 | computation | Reference Data From Materials Project: {formula:LiCoBO3,spaceGroup:P-6,id:mp-769824} |
| RD_060817589113_000 | computation | Reference Data From Materials Project: {formula:LiMn2O4,spaceGroup:P1,id:mp-762459} |
| RD_060820115894_000 | computation | Reference Data From Materials Project: {formula:LuSeO3,spaceGroup:P2_1/c,id:mp-768293} |
| RD_060828151179_000 | computation | Reference Data From Materials Project: {formula:Mg2Pb,spaceGroup:Fm-3m,id:mp-20724} |
| RD_060838430144_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_060873934560_000 | computation | Reference Data From Materials Project: {formula:Nb2(PO4)3,spaceGroup:R-3c,id:mp-17242} |
| RD_060882773319_000 | computation | Reference Data From Materials Project: {formula:Y6Mn23,spaceGroup:Fm-3m,id:mp-1355} |
| RD_060885291647_000 | computation | Reference Data From Materials Project: {formula:K2TaF7,spaceGroup:P2_1/c,id:mp-3975} |
| RD_060897111369_000 | computation | HSi in AFLOW crystal prototype AB_hP4_164_d_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_060927518599_000 | computation | Reference Data From Materials Project: {formula:LiHO2,spaceGroup:C2/m,id:mp-632417} |
| RD_060934844161_000 | computation | Reference Data From Materials Project: {formula:Cr3Pt,spaceGroup:Pm-3n,id:mp-446} |
| RD_060962369003_000 | computation | Reference Data From Materials Project: {formula:CrO3,spaceGroup:C2mm,id:mp-776563} |
| RD_060975579457_000 | computation | Reference Data From Materials Project: {formula:Na3In2Ag,spaceGroup:Fd-3m,id:mp-542681} |
| RD_060980841775_000 | computation | Reference Data From Materials Project: {formula:Li3VSi4(HO6)2,spaceGroup:P-1,id:mp-770607} |
| RD_061001116611_000 | computation | Reference Data From Materials Project: {formula:NiPt,spaceGroup:P4/mmm,id:mp-945} |
| RD_061012852317_000 | computation | Reference Data From Materials Project: {formula:KBe3ZnF9,spaceGroup:P-6c2,id:mp-18509} |
| RD_061019508238_000 | computation | Reference Data From Materials Project: {formula:Mg(Co3P2)2,spaceGroup:P-6m2,id:mp-10924} |
| RD_061024423472_000 | computation | Reference Data From Materials Project: {formula:CaCuP,spaceGroup:P6_3/mmc,id:mp-8432} |
| RD_061041811339_000 | computation | Reference Data From Materials Project: {formula:Sb2(SO4)3,spaceGroup:P2_1/c,id:mp-27339} |
| RD_061065204273_000 | computation | Reference Data From Materials Project: {formula:MoPt2Br,spaceGroup:F-43m,id:mp-631576} |
| RD_061073864688_000 | computation | Reference Data From Materials Project: {formula:CoSi2,spaceGroup:Fm-3m,id:mp-2379} |
| RD_061122338126_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_061124850535_000 | computation | Reference Data From Materials Project: {formula:BaLaTaZnO6,spaceGroup:F-43m,id:mp-42054} |
| RD_061139586350_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:Cm,id:mp-20537} |
| RD_061142516189_000 | computation | Reference Data From Materials Project: {formula:Ti3VSb2(PO4)6,spaceGroup:R3,id:mp-775706} |
| RD_061168275551_000 | computation | Reference Data From Materials Project: {formula:CoSe2,spaceGroup:Pmnn,id:mp-20862} |
| RD_061207237129_000 | computation | Reference Data From Materials Project: {formula:Li2Si2Cu2O7,spaceGroup:P2_1/c,id:mp-759054} |
| RD_061208555443_000 | computation | Reference Data From Materials Project: {formula:Li3V2P4(HO8)2,spaceGroup:P1,id:mp-779902} |
| RD_061212547271_000 | computation | Reference Data From Materials Project: {formula:MnOF2,spaceGroup:P2_1/c,id:mp-767325} |
| RD_061216514747_000 | computation | Reference Data From Materials Project: {formula:Li4TiFe3O8,spaceGroup:C2/m,id:mp-769962} |
| RD_061233266042_000 | computation | Reference Data From Materials Project: {formula:Y3Si3O10F,spaceGroup:P2_1/c,id:mp-14630} |
| RD_061234287290_000 | computation | Reference Data From Materials Project: {formula:TbAl7Au3,spaceGroup:R-3c,id:mp-11033} |
| RD_061239846577_000 | computation | Reference Data From Materials Project: {formula:V2OF7,spaceGroup:Cm,id:mp-765500} |
| RD_061252318808_000 | computation | Reference Data From Materials Project: {formula:YBi2BrO4,spaceGroup:P4/mmm,id:mp-553243} |
| RD_061255921903_000 | computation | FeTi 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_061266488095_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:Pna2_1,id:mp-27017} |
| RD_061271601122_000 | computation | Reference Data From Materials Project: {formula:LaMgCu2,spaceGroup:P6_3/mmc,id:mp-12947} |
| RD_061276705896_000 | computation | Reference Data From Materials Project: {formula:Lu2TlCd,spaceGroup:Fm-3m,id:mp-866133} |
| RD_061281185149_000 | computation | Reference Data From Materials Project: {formula:VPd3,spaceGroup:Pm-3m,id:mp-568711} |
| RD_061281830794_000 | computation | Reference Data From Materials Project: {formula:PrAlSi2,spaceGroup:P-3m1,id:mp-571554} |
| RD_061289953489_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:P2_1/c,id:mp-761518} |
| RD_061303094891_000 | computation | Reference Data From Materials Project: {formula:U2SnPd2,spaceGroup:P4/mbm,id:mp-21337} |
| RD_061308060119_000 | computation | Reference Data From Materials Project: {formula:LaAgSO,spaceGroup:P4/nmm,id:mp-6625} |
| RD_061315425961_000 | computation | Reference Data From Materials Project: {formula:KLaSiS4,spaceGroup:P2_1/m,id:mp-12924} |
| RD_061327250860_000 | computation | Reference Data From Materials Project: {formula:SmMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13222} |
| RD_061334715640_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:I4_1/a,id:mp-758890} |
| RD_061352954119_000 | computation | Reference Data From Materials Project: {formula:ZrS,spaceGroup:Fm-3m,id:mp-1925} |
| RD_061371867749_000 | computation | CoTi 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_061383156907_000 | computation | Reference Data From Materials Project: {formula:NaFe2(SiO3)4,spaceGroup:C2,id:mp-771678} |
| RD_061411014352_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-561507} |
| RD_061413527813_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb2Cr3O16,spaceGroup:Cm,id:mp-771688} |
| RD_061414979202_000 | computation | Reference Data From Materials Project: {formula:Li2TiNiO4,spaceGroup:Imma,id:mp-764019} |
| RD_061432547798_000 | computation | Reference Data From Materials Project: {formula:U2BiN2,spaceGroup:I4/mmm,id:mp-569199} |
| RD_061437962040_000 | computation | Reference Data From Materials Project: {formula:AgC2N3,spaceGroup:P3_121,id:mp-616521} |
| RD_061438535964_000 | computation | Reference Data From Materials Project: {formula:HfZnCo2,spaceGroup:Fm-3m,id:mp-866096} |
| RD_061445529160_000 | computation | Reference Data From Materials Project: {formula:Gd3Sb5O12,spaceGroup:I-43m,id:mp-505046} |
| RD_061449986013_000 | computation | Reference Data From Materials Project: {formula:K2CrH2Cl5O,spaceGroup:Pcmn,id:mp-542691} |
| RD_061453900538_000 | computation | Fe 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_061460928295_000 | computation | Reference Data From Materials Project: {formula:Sr(NiSb)2,spaceGroup:I4/mmm,id:mp-569881} |
| RD_061470680558_000 | computation | Reference Data From Materials Project: {formula:Bi3B5O12,spaceGroup:Pnma,id:mp-23549} |
| RD_061474415711_000 | computation | Reference Data From Materials Project: {formula:LiTmAu2,spaceGroup:Fm-3m,id:mp-861664} |
| RD_061482959757_000 | computation | Reference Data From Materials Project: {formula:Li5(CoO2)4,spaceGroup:P6_3mc,id:mp-780140} |
| RD_061553458984_000 | computation | Reference Data From Materials Project: {formula:LaOF,spaceGroup:F-43m,id:mp-35555} |
| RD_061563581878_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-560572} |
| RD_061570919701_000 | computation | OSi in AFLOW crystal prototype A2B_cF24_227_c_a (Ideal beta-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_061580673594_000 | computation | Reference Data From Materials Project: {formula:ScHO2,spaceGroup:P1,id:mp-625199} |
| RD_061596867229_000 | computation | Reference Data From Materials Project: {formula:AlPt3C,spaceGroup:Pm-3m,id:mp-10040} |
| RD_061600358111_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_061603025133_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764651} |
| RD_061604610524_000 | computation | Reference Data From Materials Project: {formula:GePdS3,spaceGroup:C2/m,id:mp-541785} |
| RD_061621887160_000 | computation | Reference Data From Materials Project: {formula:As2Pb2S5,spaceGroup:P2_1,id:mp-608653} |
| RD_061633079637_000 | computation | Reference Data From Materials Project: {formula:Tm2Sn2O7,spaceGroup:Fd-3m,id:mp-3334} |
| RD_061645051743_000 | computation | Reference Data From Materials Project: {formula:Fe2W,spaceGroup:P6_3/mmc,id:mp-20868} |
| RD_061656459265_000 | computation | Reference Data From Materials Project: {formula:Tm2TeO6,spaceGroup:P321,id:mp-772191} |
| RD_061666643594_000 | computation | Reference Data From Materials Project: {formula:AuCS2Cl3,spaceGroup:C2/c,id:mp-556112} |
| RD_061671716804_000 | computation | Reference Data From Materials Project: {formula:Gd2InGe2,spaceGroup:P4/mbm,id:mp-639160} |
| RD_061677363063_000 | computation | Reference Data From Materials Project: {formula:LiSbS2,spaceGroup:I4_1/amd,id:mp-34121} |
| RD_061679650823_000 | computation | Reference Data From Materials Project: {formula:K(BH)6,spaceGroup:Fm3,id:mp-24239} |
| RD_061696580680_000 | computation | Reference Data From Materials Project: {formula:ZnFeO3,spaceGroup:C2/c,id:mp-769901} |
| RD_061697251769_000 | computation | Reference Data From Materials Project: {formula:Ba4GeP4,spaceGroup:P-43n,id:mp-14215} |
| RD_061703550201_000 | computation | Reference Data From Materials Project: {formula:YMgAl,spaceGroup:P-62m,id:mp-13090} |
| RD_061722360893_000 | computation | Reference Data From Materials Project: {formula:NaSbAsCO7,spaceGroup:P2_1,id:mp-768815} |
| RD_061765020398_000 | computation | Reference Data From Materials Project: {formula:Bi2S3,spaceGroup:Pmcn,id:mp-22856} |
| RD_061768182037_000 | computation | Reference Data From Materials Project: {formula:Na5Cu(HO2)2,spaceGroup:Pnma,id:mp-757878} |
| RD_061784448247_000 | computation | Reference Data From Materials Project: {formula:NaV6O11,spaceGroup:P6_3/mmc,id:mp-565282} |
| RD_061796009044_000 | computation | Reference Data From Materials Project: {formula:CeCd,spaceGroup:Pm-3m,id:mp-183} |
| RD_061802126723_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6/m,id:mp-530546} |
| RD_061815927949_000 | computation | Reference Data From Materials Project: {formula:Rb2GeS3,spaceGroup:C2/m,id:mp-11639} |
| RD_061823610111_000 | computation | Reference Data From Materials Project: {formula:SnRuOs2,spaceGroup:F-43m,id:mp-631946} |
| RD_061843763350_000 | computation | Reference Data From Materials Project: {formula:Nb3InSe12,spaceGroup:P4/mnc,id:mp-21751} |
| RD_061886744190_000 | computation | Reference Data From Materials Project: {formula:La2Ti3O9,spaceGroup:P2_1,id:mp-770454} |
| RD_061912130898_000 | computation | Reference Data From Materials Project: {formula:Y(NiGe)2,spaceGroup:I4/mmm,id:mp-5109} |
| RD_061912184682_000 | computation | Reference Data From Materials Project: {formula:KAlSiO4,spaceGroup:P31c,id:mp-9480} |
| RD_061940160921_000 | computation | Reference Data From Materials Project: {formula:Pr8(BCl)7,spaceGroup:P-1,id:mp-568295} |
| RD_061950088726_000 | computation | SZn in AFLOW crystal prototype AB_hP56_156_10a9b9c_10a9b9c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_061968286967_000 | computation | Ge in AFLOW crystal prototype A_hR8_148_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_061979499380_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:R-3m,id:mp-640058} |
| RD_061996466370_000 | computation | Reference Data From Materials Project: {formula:KTaPt,spaceGroup:F-43m,id:mp-631314} |
| RD_062002838537_000 | computation | Reference Data From Materials Project: {formula:Sr2CrO4,spaceGroup:I4/mmm,id:mp-18854} |
| RD_062036135275_000 | computation | Reference Data From Materials Project: {formula:CsVI3,spaceGroup:P6_3/mmc,id:mp-22991} |
| RD_062064836487_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-775103} |
| RD_062100213147_000 | computation | Reference Data From Materials Project: {formula:Cr3B7BrO13,spaceGroup:F-43c,id:mp-25743} |
| RD_062100518819_000 | computation | Reference Data From Materials Project: {formula:Ca(CdAs)2,spaceGroup:P-3m1,id:mp-7067} |
| RD_062127118219_000 | computation | Reference Data From Materials Project: {formula:Li2MnPO4F,spaceGroup:P2_1/c,id:mp-771918} |
| RD_062154064495_000 | computation | Reference Data From Materials Project: {formula:VF3,spaceGroup:Pnma,id:mp-765007} |
| RD_062161330505_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_062163412180_000 | computation | Reference Data From Materials Project: {formula:HS9N,spaceGroup:Pbnm,id:mp-505451} |
| RD_062206771100_000 | computation | Reference Data From Materials Project: {formula:ZrNiSb,spaceGroup:Pmnb,id:mp-20697} |
| RD_062210372008_000 | computation | Reference Data From Materials Project: {formula:AgB2,spaceGroup:P6/mmm,id:mp-12062} |
| RD_062237335846_000 | computation | Reference Data From Materials Project: {formula:CsReOF6,spaceGroup:P2_1/c,id:mp-557451} |
| RD_062237884314_000 | computation | Reference Data From Materials Project: {formula:Lu2(WO4)3,spaceGroup:C2/c,id:mp-771211} |
| RD_062243245594_000 | computation | Reference Data From Materials Project: {formula:PbS,spaceGroup:Cmce,id:mp-557719} |
| RD_062248612834_000 | computation | Reference Data From Materials Project: {formula:CaCo2Te3(ClO4)2,spaceGroup:P2_1/c,id:mp-646538} |
| RD_062250936427_000 | computation | Reference Data From Materials Project: {formula:PdPtF6,spaceGroup:R-3,id:mp-8547} |
| RD_062269412842_000 | computation | Reference Data From Materials Project: {formula:YAg,spaceGroup:Pm-3m,id:mp-2474} |
| RD_062284775861_000 | computation | Reference Data From Materials Project: {formula:Li4Si2CuO7,spaceGroup:C2,id:mp-756422} |
| RD_062298573249_000 | computation | Reference Data From Materials Project: {formula:KCoF3,spaceGroup:Pm-3m,id:mp-561348} |
| RD_062316184909_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4P3H12O19,spaceGroup:R3c,id:mp-763732} |
| RD_062339232037_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr3O8,spaceGroup:R3m,id:mp-775196} |
| RD_062339234660_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_741104487208_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_741104487208_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_062348387825_000 | computation | Reference Data From Materials Project: {formula:Pr2Zr2O7,spaceGroup:Fd-3m,id:mp-559426} |
| RD_062350548871_000 | computation | Ca in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_062361012278_000 | computation | Reference Data From Materials Project: {formula:Sm2C3,spaceGroup:I-43d,id:mp-569335} |
| RD_062366351364_000 | computation | Reference Data From Materials Project: {formula:CaB3H5O8,spaceGroup:P2_1,id:mp-560899} |
| RD_062368864887_000 | computation | Reference Data From Materials Project: {formula:Fe2CuO4,spaceGroup:Cm,id:mp-38090} |
| RD_062370094168_000 | computation | Reference Data From Materials Project: {formula:Li8Mn13Fe3O32,spaceGroup:P-1,id:mp-771651} |
| RD_062370344444_000 | computation | Reference Data From Materials Project: {formula:CaZrPd,spaceGroup:F-43m,id:mp-631394} |
| RD_062428059714_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_062428575838_000 | computation | Reference Data From Materials Project: {formula:La5(SiN3)3,spaceGroup:Ccme,id:mp-569576} |
| RD_062438070674_000 | computation | Reference Data From Materials Project: {formula:PrAu6,spaceGroup:C2/c,id:mp-569032} |
| RD_062456849784_000 | computation | Reference Data From Materials Project: {formula:Tm2IrRh,spaceGroup:Fm-3m,id:mp-866085} |
| RD_062459903886_000 | computation | Reference Data From Materials Project: {formula:Tm2MgIr,spaceGroup:Fm-3m,id:mp-865360} |
| RD_062460072398_000 | computation | Reference Data From Materials Project: {formula:Ca4P7Ir8,spaceGroup:P2_1/m,id:mp-31233} |
| RD_062475579159_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:P1,id:mp-850996} |
| RD_062481261061_000 | computation | Reference Data From Materials Project: {formula:KCl,spaceGroup:Fm-3m,id:mp-23193} |
| RD_062526068763_000 | computation | Reference Data From Materials Project: {formula:PuMn2,spaceGroup:Fd-3m,id:mp-1928} |
| RD_062526213388_000 | computation | Reference Data From Materials Project: {formula:CoAs3,spaceGroup:Im3,id:mp-672216} |
| RD_062566384528_000 | computation | ClI in AFLOW crystal prototype AB_mP16_14_2e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_062576457781_000 | computation | HgS 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_062600104699_000 | computation | Reference Data From Materials Project: {formula:Ba8Zr3(SbO6)4,spaceGroup:I4/mmm,id:mp-667372} |
| RD_062605123634_000 | computation | BN 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_062608804839_000 | computation | Reference Data From Materials Project: {formula:HfVF6,spaceGroup:Fm-3m,id:mp-557938} |
| RD_062625680872_000 | computation | Reference Data From Materials Project: {formula:ThIr5,spaceGroup:P6/mmm,id:mp-312} |
| RD_062634125199_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo5P7O24,spaceGroup:P31c,id:mp-617548} |
| RD_062640101462_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570781} |
| RD_062660485564_000 | computation | Reference Data From Materials Project: {formula:K2YZr(PO4)3,spaceGroup:P2_13,id:mp-532727} |
| RD_062661452163_000 | computation | Reference Data From Materials Project: {formula:Sc2GaTc,spaceGroup:Fm-3m,id:mp-862324} |
| RD_062688222296_000 | computation | Reference Data From Materials Project: {formula:Cs2AgI3,spaceGroup:Pmnb,id:mp-540881} |
| RD_062690891627_000 | computation | Ga in AFLOW crystal prototype A_oC8_63_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_062713914377_000 | computation | Reference Data From Materials Project: {formula:PRhO4,spaceGroup:Ibmm,id:mp-28870} |
| RD_062722802738_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_062758924260_000 | computation | Reference Data From Materials Project: {formula:Na3Sr3GaAs4,spaceGroup:P6_3mc,id:mp-10097} |
| RD_062760270614_000 | computation | Reference Data From Materials Project: {formula:SrIr2,spaceGroup:Fd-3m,id:mp-318} |
| RD_062766509752_000 | computation | Reference Data From Materials Project: {formula:V3Ga,spaceGroup:Pm-3n,id:mp-22568} |
| RD_062768154326_000 | computation | Reference Data From Materials Project: {formula:Cs2SnAs2,spaceGroup:Imcb,id:mp-8934} |
| RD_062770649756_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnReO6,spaceGroup:Fm-3m,id:mp-549970} |
| RD_062773422433_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1,id:mp-765895} |
| RD_062829643761_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_062829893859_000 | computation | Reference Data From Materials Project: {formula:VHgO3,spaceGroup:P-1,id:mp-541588} |
| RD_062833254961_000 | computation | Reference Data From Materials Project: {formula:Li7Mn12Cu5O32,spaceGroup:R3,id:mp-774011} |
| RD_062835609687_000 | computation | Reference Data From Materials Project: {formula:Cs2Ti(PO4)2,spaceGroup:P2_12_12_1,id:mp-14864} |
| RD_062869270143_000 | computation | Reference Data From Materials Project: {formula:Li5Cu3(NiO5)2,spaceGroup:P-1,id:mp-773166} |
| RD_062879814136_000 | computation | Reference Data From Materials Project: {formula:CoP3NO9,spaceGroup:Pbcm,id:mp-863286} |
| RD_062881993412_000 | computation | Reference Data From Materials Project: {formula:UReB3,spaceGroup:P6_3/mmc,id:mp-28607} |
| RD_062921250936_000 | computation | NiPt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_062956104339_000 | computation | Reference Data From Materials Project: {formula:GdH7C2SO8,spaceGroup:P-1,id:mp-559733} |
| RD_062965094977_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3O8,spaceGroup:R-3m,id:mp-758836} |
| RD_062971890806_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5(FeO6)2,spaceGroup:P2_1,id:mp-762805} |
| RD_062982679479_000 | computation | Reference Data From Materials Project: {formula:Sr2B5ClO9,spaceGroup:P2nn,id:mp-557330} |
| RD_062986018238_000 | computation | Reference Data From Materials Project: {formula:Pr3CuSnS7,spaceGroup:P6_3,id:mp-560014} |
| RD_063008408375_000 | computation | Reference Data From Materials Project: {formula:Li3BiO4,spaceGroup:I-43m,id:mp-769004} |
| RD_063037318996_000 | computation | Reference Data From Materials Project: {formula:Y2Ti2O7,spaceGroup:Fd-3m,id:mp-5373} |
| RD_063067644775_000 | computation | Reference Data From Materials Project: {formula:Ba2FeReO6,spaceGroup:Fm-3m,id:mp-31756} |
| RD_063084086158_000 | computation | Reference Data From Materials Project: {formula:SrAgP,spaceGroup:P6_3/mmc,id:mp-10667} |
| RD_063084656688_000 | computation | Reference Data From Materials Project: {formula:ZnP2H15C4NO8,spaceGroup:Pc,id:mp-849786} |
| RD_063093485755_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_063095466038_000 | computation | Reference Data From Materials Project: {formula:Pu2SnPd2,spaceGroup:P4/mbm,id:mp-640044} |
| RD_063111556406_000 | computation | Reference Data From Materials Project: {formula:YbNdRh2,spaceGroup:Fm-3m,id:mp-865151} |
| RD_063128610363_000 | computation | Reference Data From Materials Project: {formula:La3Ga4Cl,spaceGroup:I4/mcm,id:mp-631194} |
| RD_063134003638_000 | computation | Reference Data From Materials Project: {formula:Li7Br3O2,spaceGroup:I4/mmm,id:mp-28592} |
| RD_063227701413_000 | computation | Reference Data From Materials Project: {formula:Ta2InC,spaceGroup:P6_3/mmc,id:mp-22144} |
| RD_063236796009_000 | computation | Reference Data From Materials Project: {formula:CaGe2O5,spaceGroup:C2/c,id:mp-3707} |
| RD_063237191816_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:P1,id:mp-676011} |
| RD_063248525660_000 | computation | Reference Data From Materials Project: {formula:CrGaCo2,spaceGroup:Fm-3m,id:mp-567981} |
| RD_063252394279_000 | computation | Reference Data From Materials Project: {formula:Zr6FeCl14,spaceGroup:Cmce,id:mp-28903} |
| RD_063253746012_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P3_221,id:mp-6930} |
| RD_063255887386_000 | computation | Reference Data From Materials Project: {formula:LiCr2P3O13,spaceGroup:P2_1/c,id:mp-705400} |
| RD_063259057366_000 | computation | Reference Data From Materials Project: {formula:Na3TiP8O23,spaceGroup:P4_132,id:mp-16140} |
| RD_063305110738_000 | computation | Reference Data From Materials Project: {formula:V3Pd,spaceGroup:Pm-3n,id:mp-1664} |
| RD_063331526003_000 | computation | Reference Data From Materials Project: {formula:ThSb,spaceGroup:Fm-3m,id:mp-1751} |
| RD_063334164683_000 | computation | Reference Data From Materials Project: {formula:Pd2N,spaceGroup:Pmnn,id:mp-510087} |
| RD_063336378968_000 | computation | Reference Data From Materials Project: {formula:BaLi2SiO4,spaceGroup:P6_3cm,id:mp-558310} |
| RD_063341580947_000 | computation | Reference Data From Materials Project: {formula:Na6CdCl8,spaceGroup:Fm-3m,id:mp-28022} |
| RD_063348198386_000 | computation | Reference Data From Materials Project: {formula:Gd2B5,spaceGroup:P2_1/c,id:mp-28366} |
| RD_063390860757_000 | computation | Reference Data From Materials Project: {formula:LiH8C2S2NO5,spaceGroup:Pbnn,id:mp-605006} |
| RD_063391422193_000 | computation | AlAu in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_063395767532_000 | computation | Reference Data From Materials Project: {formula:Sc6NiTe2,spaceGroup:P-62m,id:mp-10446} |
| RD_063409604518_000 | computation | Reference Data From Materials Project: {formula:Ba2GdSbO6,spaceGroup:Fm-3m,id:mp-753668} |
| RD_063411241399_000 | computation | Reference Data From Materials Project: {formula:CoN,spaceGroup:F-43m,id:mp-448} |
| RD_063413967403_000 | computation | Reference Data From Materials Project: {formula:Rb(InAu2)2,spaceGroup:I4/mcm,id:mp-20804} |
| RD_063437223529_000 | computation | Reference Data From Materials Project: {formula:HoPt3,spaceGroup:Pm-3m,id:mp-195} |
| RD_063439162724_000 | computation | Reference Data From Materials Project: {formula:Hf2N,spaceGroup:P4_2/mnm,id:mp-864647} |
| RD_063446957626_000 | computation | Reference Data From Materials Project: {formula:KMg2B12H19O30,spaceGroup:C2/c,id:mp-707790} |
| RD_063540101563_000 | computation | Reference Data From Materials Project: {formula:U(CuGe)2,spaceGroup:I4/mmm,id:mp-21388} |
| RD_063549994997_000 | computation | Reference Data From Materials Project: {formula:CeNiC2,spaceGroup:C2mm,id:mp-19741} |
| RD_063555511483_000 | computation | Reference Data From Materials Project: {formula:Fe2Re3,spaceGroup:P4_132,id:mp-639789} |
| RD_063561011825_000 | computation | Reference Data From Materials Project: {formula:PmTl3,spaceGroup:Pm-3m,id:mp-862970} |
| RD_063565727477_000 | computation | Reference Data From Materials Project: {formula:LiCoGeO4,spaceGroup:Pc,id:mp-773778} |
| RD_063571657722_000 | computation | Reference Data From Materials Project: {formula:Rb2MgO2,spaceGroup:P2_1/c,id:mp-778256} |
| RD_063588940772_000 | computation | Reference Data From Materials Project: {formula:CaB12(H3O2)4,spaceGroup:P2_12_12_1,id:mp-699475} |
| RD_063593714953_000 | computation | Reference Data From Materials Project: {formula:Ti(PO3)4,spaceGroup:C2/c,id:mp-766396} |
| RD_063617093516_000 | computation | Fe 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_063618595664_000 | computation | Reference Data From Materials Project: {formula:Dy2Tc2O7,spaceGroup:Fd-3m,id:mp-558960} |
| RD_063625780078_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_422,id:mp-763516} |
| RD_063656084994_000 | computation | Reference Data From Materials Project: {formula:ErRh3C,spaceGroup:Pm-3m,id:mp-568727} |
| RD_063670603168_000 | computation | Reference Data From Materials Project: {formula:GeSe,spaceGroup:Fm-3m,id:mp-10759} |
| RD_063683881212_000 | computation | Reference Data From Materials Project: {formula:Na2W4O13,spaceGroup:C2/m,id:mp-32533} |
| RD_063713354482_000 | computation | Reference Data From Materials Project: {formula:K2PdCl6,spaceGroup:Fm-3m,id:mp-23067} |
| RD_063715355134_000 | computation | Reference Data From Materials Project: {formula:LiVCr(P2O7)2,spaceGroup:P1,id:mp-765181} |
| RD_063715589476_000 | computation | Reference Data From Materials Project: {formula:NaMgF3,spaceGroup:Pbnm,id:mp-2955} |
| RD_063728025607_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P-1,id:mp-773762} |
| RD_063738542818_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:R-3,id:mp-763003} |
| RD_063744092608_000 | computation | Reference Data From Materials Project: {formula:Sc2NCl2,spaceGroup:P-3m1,id:mp-28480} |
| RD_063758620887_000 | computation | Reference Data From Materials Project: {formula:Li2NbOF5,spaceGroup:P3_1,id:mp-756639} |
| RD_063759083131_000 | computation | Reference Data From Materials Project: {formula:Ba8Ta7O24,spaceGroup:P3m1,id:mp-773073} |
| RD_063807752017_000 | computation | Reference Data From Materials Project: {formula:Li5Cu3(SbO5)2,spaceGroup:P-1,id:mp-756553} |
| RD_063808653942_000 | computation | Reference Data From Materials Project: {formula:AcAgHg2,spaceGroup:Fm-3m,id:mp-862873} |
| RD_063822563608_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_063849838516_000 | computation | Reference Data From Materials Project: {formula:Bi2Pd,spaceGroup:C2/m,id:mp-568746} |
| RD_063850832957_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_063869509383_000 | computation | Reference Data From Materials Project: {formula:TbBPd3,spaceGroup:Pm-3m,id:mp-3022} |
| RD_063871083671_000 | computation | Reference Data From Materials Project: {formula:BaSe,spaceGroup:Pm-3m,id:mp-10680} |
| RD_063875723491_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe2Sb3O16,spaceGroup:Cm,id:mp-771758} |
| RD_063895949928_000 | computation | Reference Data From Materials Project: {formula:RbPbF3,spaceGroup:Pm-3m,id:mp-21043} |
| RD_063914983561_000 | computation | Reference Data From Materials Project: {formula:Ho2O3,spaceGroup:P-3m1,id:mp-13065} |
| RD_063918306185_000 | computation | C in AFLOW crystal prototype A_oC24_63_2c2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_063920409985_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pc,id:mp-757159} |
| RD_063926454449_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:Pc,id:mp-540479} |
| RD_063928351811_000 | computation | Reference Data From Materials Project: {formula:Tl3(MoO3)10,spaceGroup:C2/m,id:mp-566764} |
| RD_063935955474_000 | computation | Reference Data From Materials Project: {formula:Ba2CaMgAl2F14,spaceGroup:C2/c,id:mp-540862} |
| RD_063977218231_000 | computation | Reference Data From Materials Project: {formula:Ca(LuS2)2,spaceGroup:Pmnb,id:mp-505362} |
| RD_063987342302_000 | computation | Reference Data From Materials Project: {formula:KMgIn(MoO4)3,spaceGroup:R3c,id:mp-743645} |
| RD_063989956412_000 | computation | Reference Data From Materials Project: {formula:CeBRh3,spaceGroup:Pm-3m,id:mp-510376} |
| RD_063991788569_000 | computation | Reference Data From Materials Project: {formula:Ti3CuSn2(PO4)6,spaceGroup:R3,id:mp-775589} |
| RD_064011123770_000 | computation | Reference Data From Materials Project: {formula:Sr2LaI7,spaceGroup:P2_1/c,id:mp-772022} |
| RD_064014927484_000 | computation | Reference Data From Materials Project: {formula:TaPCl10,spaceGroup:P-1,id:mp-27788} |
| RD_064026301378_000 | computation | Reference Data From Materials Project: {formula:ScAuO2,spaceGroup:P6_3/mmc,id:mp-11023} |
| RD_064026374857_000 | computation | Reference Data From Materials Project: {formula:Nd2(Mo3Se4)5,spaceGroup:P-1,id:mp-685251} |
| RD_064038141330_000 | computation | Reference Data From Materials Project: {formula:EuCuP,spaceGroup:P6_3/mmc,id:mp-21373} |
| RD_064046174966_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:I4/mmm,id:mp-639755} |
| RD_064047679395_000 | computation | NTi 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_064060245252_000 | computation | Reference Data From Materials Project: {formula:Dy3TaO7,spaceGroup:Cmcm,id:mp-755461} |
| RD_064062985756_000 | computation | Reference Data From Materials Project: {formula:Ag2BrNO3,spaceGroup:Pmnb,id:mp-556345} |
| RD_064110199658_000 | computation | Reference Data From Materials Project: {formula:Cs2PdI6,spaceGroup:Fm-3m,id:mp-569066} |
| RD_064120574933_000 | computation | Reference Data From Materials Project: {formula:Cs2LiGaF6,spaceGroup:P-3m1,id:mp-6654} |
| RD_064161880164_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:Ccmm,id:mp-782666} |
| RD_064178302742_000 | computation | Reference Data From Materials Project: {formula:Er3Ni2,spaceGroup:R-3,id:mp-540546} |
| RD_064197952737_000 | computation | Reference Data From Materials Project: {formula:CaH4(N3O)2,spaceGroup:P2_1/c,id:mp-695831} |
| RD_064204254221_000 | computation | Reference Data From Materials Project: {formula:HfCo,spaceGroup:Pm-3m,id:mp-2027} |
| RD_064234397383_000 | computation | Reference Data From Materials Project: {formula:LiTaW2,spaceGroup:Fm-3m,id:mp-631330} |
| RD_064238891932_000 | computation | Reference Data From Materials Project: {formula:TlMo6O17,spaceGroup:P-3m1,id:mp-32096} |
| RD_064248579364_000 | computation | Reference Data From Materials Project: {formula:Ca3Ga2(SiO4)3,spaceGroup:Ia-3d,id:mp-14050} |
| RD_064253618753_000 | computation | Reference Data From Materials Project: {formula:Cs2RbFe(CN)6,spaceGroup:P2_1/c,id:mp-505661} |
| RD_064254791661_000 | computation | Reference Data From Materials Project: {formula:Sr2CuClO2,spaceGroup:P3_121,id:mp-561243} |
| RD_064273295323_000 | computation | Reference Data From Materials Project: {formula:Be2Mo,spaceGroup:P6_3/mmc,id:mp-1677} |
| RD_064293061082_000 | computation | Reference Data From Materials Project: {formula:Al22CdO34,spaceGroup:P2_1/m,id:mp-674298} |
| RD_064300438034_000 | computation | Reference Data From Materials Project: {formula:Ni5SbH17C15NO9,spaceGroup:P-1,id:mp-744858} |
| RD_064317959360_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5SnO12,spaceGroup:C2/m,id:mp-769798} |
| RD_064324323521_000 | computation | Reference Data From Materials Project: {formula:TcBi3O8,spaceGroup:P2_13,id:mp-554435} |
| RD_064326331741_000 | computation | Reference Data From Materials Project: {formula:LaTa7O19,spaceGroup:P-6c2,id:mp-14485} |
| RD_064342114563_000 | computation | Reference Data From Materials Project: {formula:V4O5F7,spaceGroup:C2,id:mp-765764} |
| RD_064347342617_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_197234348485_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_197234348485_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_064408541158_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2C4SO16,spaceGroup:F222,id:mp-768257} |
| RD_064442516463_000 | computation | Reference Data From Materials Project: {formula:BaLaMgBiO6,spaceGroup:F-43m,id:mp-41414} |
| RD_064455743427_000 | computation | CrO 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_064461287283_000 | computation | Reference Data From Materials Project: {formula:LiSn4Au3,spaceGroup:P6_3mc,id:mp-31301} |
| RD_064477228521_000 | computation | Reference Data From Materials Project: {formula:Cr2S3,spaceGroup:R3,id:mp-849081} |
| RD_064515046125_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-762072} |
| RD_064517590069_000 | computation | Reference Data From Materials Project: {formula:HfGeO4,spaceGroup:I4_1/a,id:mp-9755} |
| RD_064522934854_000 | computation | Reference Data From Materials Project: {formula:BaSe2,spaceGroup:C2/c,id:mp-7547} |
| RD_064524742497_000 | computation | Reference Data From Materials Project: {formula:Li6MnS4,spaceGroup:P4_2/nmc,id:mp-756490} |
| RD_064561837639_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_064571314187_000 | computation | Reference Data From Materials Project: {formula:Mg3Ir,spaceGroup:P6_3cm,id:mp-568419} |
| RD_064588238359_000 | computation | Reference Data From Materials Project: {formula:Np(Al2Cu)4,spaceGroup:I4/mmm,id:mp-5267} |
| RD_064607806139_000 | computation | Reference Data From Materials Project: {formula:Na3P,spaceGroup:P6_3/mmc,id:mp-1598} |
| RD_064620390977_000 | computation | Reference Data From Materials Project: {formula:Sr9Zn4(CuO7)2,spaceGroup:C2/m,id:mp-555609} |
| RD_064633420690_000 | computation | Reference Data From Materials Project: {formula:Li6Ca12Re4N16O3,spaceGroup:I-43d,id:mp-16181} |
| RD_064654594103_000 | computation | CoTi 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_064658253291_000 | computation | Reference Data From Materials Project: {formula:LiTiS2,spaceGroup:Fd-3m,id:mp-755414} |
| RD_064661161343_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764938} |
| RD_064675593929_000 | computation | MnO 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_064701910642_000 | computation | Reference Data From Materials Project: {formula:KH3SO6,spaceGroup:C2/c,id:mp-697284} |
| RD_064703653128_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(O4F)2,spaceGroup:P-1,id:mp-767024} |
| RD_064720249611_000 | computation | Reference Data From Materials Project: {formula:CoGe2,spaceGroup:Cmce,id:mp-30045} |
| RD_064721290322_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:P1,id:mp-853233} |
| RD_064722341781_000 | computation | Reference Data From Materials Project: {formula:TlH4NCl4,spaceGroup:I4_1/a,id:mp-24375} |
| RD_064743304925_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_064761019807_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_190150687559_000 and ClusterEnergyAndForces_4atom_Si__TE_190150687559_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_064764627300_000 | computation | Reference Data From Materials Project: {formula:Al2CdS4,spaceGroup:Fd-3m,id:mp-9993} |
| RD_064770635461_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-781965} |
| RD_064771974001_000 | computation | Reference Data From Materials Project: {formula:Tl4Ag18Te11,spaceGroup:I4mm,id:mp-531980} |
| RD_064778888435_000 | computation | Reference Data From Materials Project: {formula:K2LiAlH6,spaceGroup:R-3m,id:mp-23774} |
| RD_064784959383_000 | computation | Reference Data From Materials Project: {formula:Ba2P3Pd,spaceGroup:P2_1/c,id:mp-28894} |
| RD_064792573405_000 | computation | Reference Data From Materials Project: {formula:Cu13Se8,spaceGroup:F-43m,id:mp-32857} |
| RD_064795823848_000 | computation | Reference Data From Materials Project: {formula:Cu6PbO8,spaceGroup:Fm-3m,id:mp-22037} |
| RD_064810689804_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P1,id:mp-766061} |
| RD_064819685758_000 | computation | Reference Data From Materials Project: {formula:UAu2,spaceGroup:P6/mmm,id:mp-12072} |
| RD_064826736657_000 | computation | Reference Data From Materials Project: {formula:YMn2,spaceGroup:Fd-3m,id:mp-558} |
| RD_064833450634_000 | computation | Reference Data From Materials Project: {formula:Li2AlPt,spaceGroup:F-43m,id:mp-30818} |
| RD_064841188952_000 | computation | Reference Data From Materials Project: {formula:PbO2,spaceGroup:P4_2/mnm,id:mp-20725} |
| RD_064841668028_000 | computation | Reference Data From Materials Project: {formula:Sc2RuPt,spaceGroup:Fm-3m,id:mp-862371} |
| RD_064843243955_000 | computation | Reference Data From Materials Project: {formula:NaTi6O12,spaceGroup:P1,id:mp-752918} |
| RD_064845711161_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)3,spaceGroup:Pnaa,id:mp-763261} |
| RD_064862312025_000 | computation | Reference Data From Materials Project: {formula:HgPRh,spaceGroup:F-43m,id:mp-631301} |
| RD_064863554521_000 | computation | Reference Data From Materials Project: {formula:Fe3(PO4)4,spaceGroup:P2_1,id:mp-31810} |
| RD_064865098382_000 | computation | Reference Data From Materials Project: {formula:Mg3As2,spaceGroup:Ia3,id:mp-1990} |
| RD_064876947762_000 | computation | Reference Data From Materials Project: {formula:K2Te,spaceGroup:Fm-3m,id:mp-1747} |
| RD_064883836034_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-863870} |
| RD_064885124895_000 | computation | Reference Data From Materials Project: {formula:BaSi7N10,spaceGroup:Pc,id:mp-29703} |
| RD_064909009432_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:C2/c,id:mp-571424} |
| RD_064929894852_000 | computation | Fe 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_064933892059_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:Pm,id:mp-769718} |
| RD_064937181094_000 | computation | Reference Data From Materials Project: {formula:LiSc2Rh,spaceGroup:Fm-3m,id:mp-865793} |
| RD_064939378457_000 | computation | Reference Data From Materials Project: {formula:Mn2V2O7,spaceGroup:P-1,id:mp-572632} |
| RD_064940275959_000 | computation | Reference Data From Materials Project: {formula:Er(SiRu)2,spaceGroup:I4/mmm,id:mp-5022} |
| RD_064951794663_000 | computation | Reference Data From Materials Project: {formula:Mn21O40,spaceGroup:I-4,id:mp-767941} |
| RD_064993481927_000 | computation | Reference Data From Materials Project: {formula:MgNiBi,spaceGroup:F-43m,id:mp-29733} |
| RD_064997262685_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:I4_1/amd,id:mp-84} |
| RD_065005314551_000 | computation | Reference Data From Materials Project: {formula:Li3MnCo3O8,spaceGroup:C2/m,id:mp-762866} |
| RD_065024846925_000 | computation | Reference Data From Materials Project: {formula:Sr11Ga4Sn3,spaceGroup:Fm-3m,id:mp-567959} |
| RD_065024990163_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2Si6SnO22,spaceGroup:P2_1/c,id:mp-867974} |
| RD_065030282668_000 | computation | MnO 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_065049958658_000 | computation | Reference Data From Materials Project: {formula:P3NCl12,spaceGroup:P2_1/c,id:mp-569386} |
| RD_065050939119_000 | computation | Reference Data From Materials Project: {formula:CaSiSnO5,spaceGroup:P-1,id:mp-644103} |
| RD_065092607590_000 | computation | Reference Data From Materials Project: {formula:GdCl3,spaceGroup:P6_3/m,id:mp-23265} |
| RD_065093352955_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_628699693189_000 and ClusterEnergyAndForces_6atom_Si__TE_628699693189_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_065115452374_000 | computation | Reference Data From Materials Project: {formula:Ba5Bi3O11,spaceGroup:C2mm,id:mp-753124} |
| RD_065123665914_000 | computation | Reference Data From Materials Project: {formula:Yb3Ga5O12,spaceGroup:Ia-3d,id:mp-562499} |
| RD_065131850284_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:P2_12_12_1,id:mp-625269} |
| RD_065135468646_000 | computation | Reference Data From Materials Project: {formula:MgCuBi,spaceGroup:F-43m,id:mp-30449} |
| RD_065149082238_000 | computation | Reference Data From Materials Project: {formula:Si2HgTe,spaceGroup:Fm-3m,id:mp-631331} |
| RD_065150272851_000 | computation | Reference Data From Materials Project: {formula:Cd(PO3)2,spaceGroup:Pbca,id:mp-4659} |
| RD_065171660634_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_065172632656_000 | computation | Reference Data From Materials Project: {formula:LaHoO3,spaceGroup:Pnma,id:mp-756166} |
| RD_065173751971_000 | computation | Reference Data From Materials Project: {formula:Ti3NbCo2(PO4)6,spaceGroup:R3,id:mp-776059} |
| RD_065188544077_000 | computation | Reference Data From Materials Project: {formula:Na6BeO4,spaceGroup:P6_3mc,id:mp-755546} |
| RD_065194712768_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:P2_1/c,id:mp-776726} |
| RD_065206634380_000 | computation | Reference Data From Materials Project: {formula:BeS,spaceGroup:F-43m,id:mp-422} |
| RD_065228101164_000 | computation | Reference Data From Materials Project: {formula:Cu8O7,spaceGroup:C2,id:mp-32905} |
| RD_065233896742_000 | computation | Reference Data From Materials Project: {formula:CeNi5,spaceGroup:P6/mmm,id:mp-1910} |
| RD_065246795359_000 | computation | Reference Data From Materials Project: {formula:Li3SiSbCO7,spaceGroup:P2_1/m,id:mp-771304} |
| RD_065249446812_000 | computation | Reference Data From Materials Project: {formula:Ag2Te,spaceGroup:Pc,id:mp-684798} |
| RD_065250507000_000 | computation | Reference Data From Materials Project: {formula:KAlSi3O8,spaceGroup:P-1,id:mp-697670} |
| RD_065282773936_000 | computation | Reference Data From Materials Project: {formula:Na3(CoO2)4,spaceGroup:C2/m,id:mp-690591} |
| RD_065291346327_000 | computation | Reference Data From Materials Project: {formula:Li4H3ClO3,spaceGroup:P2_1/m,id:mp-643259} |
| RD_065304576028_000 | computation | Reference Data From Materials Project: {formula:VIr3,spaceGroup:Pm-3m,id:mp-1082} |
| RD_065338015972_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:P6_3/m,id:mp-779435} |
| RD_065341123156_000 | computation | Reference Data From Materials Project: {formula:LiB2SbO5,spaceGroup:C2/c,id:mp-770808} |
| RD_065344877423_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_065345079242_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:P-1,id:mp-779976} |
| RD_065392410207_000 | computation | Reference Data From Materials Project: {formula:BaP4O11,spaceGroup:P2_1/c,id:mp-779518} |
| RD_065416832427_000 | computation | Reference Data From Materials Project: {formula:K3Nd(PS4)2,spaceGroup:P2_1/c,id:mp-542974} |
| RD_065420281555_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:P6_3/mmc,id:mp-3098} |
| RD_065421895616_000 | computation | Reference Data From Materials Project: {formula:Li2HgGe,spaceGroup:Fm-3m,id:mp-16341} |
| RD_065447873775_000 | computation | Reference Data From Materials Project: {formula:Na4Ni3P4O15,spaceGroup:P2_1cn,id:mp-578642} |
| RD_065467718236_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_065470435350_000 | computation | Reference Data From Materials Project: {formula:LaAl2,spaceGroup:Fd-3m,id:mp-2694} |
| RD_065473780075_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_065476364106_000 | computation | Reference Data From Materials Project: {formula:V6O13,spaceGroup:Cm,id:mp-19457} |
| RD_065479449075_000 | computation | Reference Data From Materials Project: {formula:CeZn2Ag,spaceGroup:Fm-3m,id:mp-867186} |
| RD_065490868544_000 | computation | Reference Data From Materials Project: {formula:Hf(SeCl6)2,spaceGroup:Fd2d,id:mp-571313} |
| RD_065511312467_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Co2F12,spaceGroup:Ia-3d,id:mp-557327} |
| RD_065521010127_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(SiO3)2,spaceGroup:Pmn2_1,id:mp-761485} |
| RD_065523787526_000 | computation | Reference Data From Materials Project: {formula:Tl2GePbS4,spaceGroup:P2_1/c,id:mp-653561} |
| RD_065548138645_000 | computation | Reference Data From Materials Project: {formula:CsNO3,spaceGroup:P3_1,id:mp-561851} |
| RD_065548718965_000 | computation | Reference Data From Materials Project: {formula:LiFe(Si2O5)2,spaceGroup:P2/c,id:mp-868123} |
| RD_065558929726_000 | computation | Reference Data From Materials Project: {formula:LiFe3P3(HO6)2,spaceGroup:C2/c,id:mp-780853} |
| RD_065592264313_000 | computation | Reference Data From Materials Project: {formula:U(AlC)3,spaceGroup:P6_3mc,id:mp-568155} |
| RD_065601541322_000 | computation | Reference Data From Materials Project: {formula:Cd2As2O7,spaceGroup:C2/m,id:mp-10486} |
| RD_065602505463_000 | computation | Reference Data From Materials Project: {formula:BaHg2(ClO)2,spaceGroup:P4/mbm,id:mp-555736} |
| RD_065631987923_000 | computation | Reference Data From Materials Project: {formula:LuRh,spaceGroup:Pm-3m,id:mp-377} |
| RD_065641022236_000 | computation | Reference Data From Materials Project: {formula:LiY(MoO4)2,spaceGroup:P-1,id:mp-866387} |
| RD_065673840471_000 | computation | Reference Data From Materials Project: {formula:Zr3N4,spaceGroup:Pmnb,id:mp-277} |
| RD_065682469099_000 | computation | Reference Data From Materials Project: {formula:CeTlAu2,spaceGroup:Fm-3m,id:mp-867361} |
| RD_065691492998_000 | computation | Reference Data From Materials Project: {formula:CeVO3,spaceGroup:Pm-3m,id:mp-25138} |
| RD_065691920497_000 | computation | Reference Data From Materials Project: {formula:NiPH16NO10,spaceGroup:Pnm2_1,id:mp-541755} |
| RD_065695712342_000 | computation | Reference Data From Materials Project: {formula:Li7Fe5OF15,spaceGroup:P1,id:mp-851072} |
| RD_065701292372_000 | computation | Reference Data From Materials Project: {formula:USbO5,spaceGroup:C2/c,id:mp-28779} |
| RD_065717169909_000 | computation | Reference Data From Materials Project: {formula:Li6Ni2C4SO16,spaceGroup:Fd3,id:mp-777109} |
| RD_065728206931_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:P1,id:mp-675069} |
| RD_065733643025_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_065741185970_000 | computation | Reference Data From Materials Project: {formula:GeSe,spaceGroup:Pmcn,id:mp-700} |
| RD_065741814228_000 | computation | Reference Data From Materials Project: {formula:Ga2Au,spaceGroup:Fm-3m,id:mp-2776} |
| RD_065746037574_000 | computation | Reference Data From Materials Project: {formula:NbFeO4,spaceGroup:Pc2_1n,id:mp-34591} |
| RD_065758554469_000 | computation | Reference Data From Materials Project: {formula:Sr2VW,spaceGroup:Fm-3m,id:mp-631384} |
| RD_065768405215_000 | computation | Reference Data From Materials Project: {formula:Cs5GeAs3,spaceGroup:Pmnb,id:mp-616141} |
| RD_065774458632_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_065816835947_000 | computation | Reference Data From Materials Project: {formula:Yb(Al4Co)2,spaceGroup:Pmcb,id:mp-18367} |
| RD_065826053048_000 | computation | Reference Data From Materials Project: {formula:Nb3Se4,spaceGroup:P6_3/m,id:mp-561} |
| RD_065873638206_000 | computation | Reference Data From Materials Project: {formula:ErGa2,spaceGroup:P6/mmm,id:mp-2422} |
| RD_065894704166_000 | computation | Reference Data From Materials Project: {formula:V3H5O8,spaceGroup:P1,id:mp-626221} |
| RD_065895951866_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-774273} |
| RD_065901025828_000 | computation | Reference Data From Materials Project: {formula:CsTiI3,spaceGroup:P6_3/mmc,id:mp-567698} |
| RD_065904693754_000 | computation | OZn in AFLOW crystal prototype AB_hP4_194_c_a (metal-nitride; Cd1N1, ICSD #185566). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_065904937255_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3ClO12,spaceGroup:P-43n,id:mp-556886} |
| RD_065905089606_000 | computation | Reference Data From Materials Project: {formula:K3As,spaceGroup:P6_3/mmc,id:mp-14018} |
| RD_065914595655_000 | computation | Reference Data From Materials Project: {formula:CsGd(PO3)4,spaceGroup:P2_1/c,id:mp-573001} |
| RD_065918546259_000 | computation | Reference Data From Materials Project: {formula:Nb2O5,spaceGroup:C2/c,id:mp-604} |
| RD_065973690404_000 | computation | AlFe 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_065984882602_000 | computation | Reference Data From Materials Project: {formula:CoAs3,spaceGroup:Im3,id:mp-672216} |
| RD_065998190521_000 | computation | Reference Data From Materials Project: {formula:BaY2ZnO5,spaceGroup:Pmcn,id:mp-6121} |
| RD_066032834389_000 | computation | Reference Data From Materials Project: {formula:MoH12N3O3F5,spaceGroup:Pbca,id:mp-744776} |
| RD_066043451392_000 | computation | Reference Data From Materials Project: {formula:InPd3,spaceGroup:Pm-3m,id:mp-31337} |
| RD_066045310144_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Ccm2_1,id:mp-555320} |
| RD_066080346141_000 | computation | Reference Data From Materials Project: {formula:Ti3Ir,spaceGroup:Pm-3n,id:mp-544} |
| RD_066083071764_000 | computation | Reference Data From Materials Project: {formula:MnNiGe,spaceGroup:P6_3/mmc,id:mp-21090} |
| RD_066097192031_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_096772871956_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_096772871956_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_066101448827_000 | computation | Reference Data From Materials Project: {formula:Ta2CrO6,spaceGroup:P2_1/c,id:mp-31629} |
| RD_066112215359_000 | computation | Reference Data From Materials Project: {formula:Li2CoNi3O8,spaceGroup:R-3m,id:mp-761777} |
| RD_066118457120_000 | computation | Reference Data From Materials Project: {formula:Sn(SO4)2,spaceGroup:Pbca,id:mp-759223} |
| RD_066133027760_000 | computation | Reference Data From Materials Project: {formula:V3Fe2Co(PO4)6,spaceGroup:R3,id:mp-771709} |
| RD_066151802004_000 | computation | Reference Data From Materials Project: {formula:In3Cu3O8,spaceGroup:P2_1/c,id:mp-759544} |
| RD_066167743339_000 | computation | Reference Data From Materials Project: {formula:HoTaO4,spaceGroup:P2/c,id:mp-5985} |
| RD_066185601542_000 | computation | Reference Data From Materials Project: {formula:Cr2AgTe4,spaceGroup:Fd-3m,id:mp-20118} |
| RD_066193781626_000 | computation | Pt 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_066196640308_000 | computation | Reference Data From Materials Project: {formula:CsLi(H2N)2,spaceGroup:P6_222,id:mp-642740} |
| RD_066239668574_000 | computation | Reference Data From Materials Project: {formula:YGa2,spaceGroup:P6/mmm,id:mp-1914} |
| RD_066241055813_000 | computation | CeO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_066243385592_000 | computation | Reference Data From Materials Project: {formula:Pr3CuSnSe7,spaceGroup:P6_3,id:mp-17243} |
| RD_066285094153_000 | computation | Reference Data From Materials Project: {formula:LiMnPO5,spaceGroup:P2_1/c,id:mp-761618} |
| RD_066301945552_000 | computation | Reference Data From Materials Project: {formula:K4GeS4,spaceGroup:P-43n,id:mp-556627} |
| RD_066306945747_000 | computation | Reference Data From Materials Project: {formula:Ca5Sb3,spaceGroup:P6_3/mcm,id:mp-12467} |
| RD_066332631113_000 | computation | Reference Data From Materials Project: {formula:Na2Te2O7,spaceGroup:Imma,id:mp-20254} |
| RD_066350767745_000 | computation | Reference Data From Materials Project: {formula:Li4CrO5,spaceGroup:P-1,id:mp-773203} |
| RD_066381199774_000 | computation | Fe 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_066407757805_000 | computation | Reference Data From Materials Project: {formula:Na3AuO2,spaceGroup:P4_2/mnm,id:mp-28365} |
| RD_066410941567_000 | computation | Reference Data From Materials Project: {formula:SiPN3,spaceGroup:Cc,id:mp-36053} |
| RD_066416571660_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P6_422,id:mp-767059} |
| RD_066418332023_000 | computation | Reference Data From Materials Project: {formula:NaBiF6,spaceGroup:R-3,id:mp-27420} |
| RD_066422706139_000 | computation | Reference Data From Materials Project: {formula:LaNi3,spaceGroup:R-3m,id:mp-2764} |
| RD_066459807964_000 | computation | Reference Data From Materials Project: {formula:Lu3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-16093} |
| RD_066463314661_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568696} |
| RD_066498017593_000 | computation | Reference Data From Materials Project: {formula:CsVBr3,spaceGroup:P6_3/mmc,id:mp-23038} |
| RD_066502242777_000 | computation | CuZr 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_066563074401_000 | computation | Reference Data From Materials Project: {formula:MgSc2Cd,spaceGroup:Fm-3m,id:mp-866077} |
| RD_066564154382_000 | computation | Reference Data From Materials Project: {formula:PbF2,spaceGroup:Fm-3m,id:mp-315} |
| RD_066572261642_000 | computation | Reference Data From Materials Project: {formula:TiBrN,spaceGroup:Pmmn,id:mp-27849} |
| RD_066589484282_000 | computation | Reference Data From Materials Project: {formula:LuMn2O5,spaceGroup:Pmcb,id:mp-555674} |
| RD_066598440572_000 | computation | Reference Data From Materials Project: {formula:Sc2Ge2O7,spaceGroup:Fd-3m,id:mp-757450} |
| RD_066624896188_000 | computation | Reference Data From Materials Project: {formula:Sr(PN2)2,spaceGroup:P6_3,id:mp-645364} |
| RD_066646546352_000 | computation | Reference Data From Materials Project: {formula:Ti7S12,spaceGroup:P-1,id:mp-673657} |
| RD_066655159387_000 | computation | Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:C2/m,id:mp-676398} |
| RD_066668011981_000 | computation | Reference Data From Materials Project: {formula:KAuF6,spaceGroup:R-3m,id:mp-12442} |
| RD_066677441293_000 | computation | Reference Data From Materials Project: {formula:ZnGaNO,spaceGroup:Pm2_1b,id:mp-558481} |
| RD_066678335403_000 | computation | Reference Data From Materials Project: {formula:Co3BiO8,spaceGroup:P4_332,id:mp-774284} |
| RD_066692101337_000 | computation | Reference Data From Materials Project: {formula:MnH10S2(NO2)4,spaceGroup:P-1,id:mp-566172} |
| RD_066695466161_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571603} |
| RD_066711631919_000 | computation | Reference Data From Materials Project: {formula:DyBi,spaceGroup:Fm-3m,id:mp-22907} |
| RD_066724895074_000 | computation | Reference Data From Materials Project: {formula:Zr2InC,spaceGroup:P6_3/mmc,id:mp-20004} |
| RD_066729549566_000 | computation | Reference Data From Materials Project: {formula:Mg(IO3)2,spaceGroup:Pbcn,id:mp-768315} |
| RD_066761052370_000 | computation | Reference Data From Materials Project: {formula:Li2Si4Cu5O14,spaceGroup:P-1,id:mp-554014} |
| RD_066806820365_000 | computation | Reference Data From Materials Project: {formula:Cu11S16,spaceGroup:Cm,id:mp-675278} |
| RD_066811674744_000 | computation | Reference Data From Materials Project: {formula:La2HfO5,spaceGroup:C2/c,id:mp-756293} |
| RD_066822794407_000 | computation | Reference Data From Materials Project: {formula:SnPCl9,spaceGroup:Cmme,id:mp-569653} |
| RD_066823680337_000 | computation | Reference Data From Materials Project: {formula:Sn7Ir3,spaceGroup:Im-3m,id:mp-22040} |
| RD_066853597776_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:F-43m,id:mp-1123} |
| RD_066875224221_000 | computation | Reference Data From Materials Project: {formula:Na2SiF6,spaceGroup:P321,id:mp-3775} |
| RD_066893372795_000 | computation | Reference Data From Materials Project: {formula:Sr2CeIrO6,spaceGroup:P2_1/c,id:mp-6603} |
| RD_066900284183_000 | computation | Reference Data From Materials Project: {formula:Pm2IrAu,spaceGroup:Fm-3m,id:mp-863715} |
| RD_066906580295_000 | computation | Reference Data From Materials Project: {formula:MoH8N2O5F2,spaceGroup:P-1,id:mp-743587} |
| RD_066906761771_000 | computation | Reference Data From Materials Project: {formula:Tl2V8O21,spaceGroup:C2/m,id:mp-642254} |
| RD_066915594840_000 | computation | TeZn 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_066917439097_000 | computation | Reference Data From Materials Project: {formula:CeB6,spaceGroup:Pm-3m,id:mp-21343} |
| RD_066921510653_000 | computation | Reference Data From Materials Project: {formula:MgBHO3,spaceGroup:P2_1/c,id:mp-23748} |
| RD_066923617098_000 | computation | Reference Data From Materials Project: {formula:K4CoMo4O15,spaceGroup:P-3,id:mp-705153} |
| RD_066923670538_000 | computation | Reference Data From Materials Project: {formula:RbLiCrO4,spaceGroup:P31c,id:mp-18741} |
| RD_066959288636_000 | computation | Reference Data From Materials Project: {formula:LiAl2Rh,spaceGroup:Fm-3m,id:mp-30821} |
| RD_066970396940_000 | computation | Reference Data From Materials Project: {formula:TlCuIr,spaceGroup:F-43m,id:mp-631371} |
| RD_066974823396_000 | computation | Ti 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_067029665164_000 | computation | Reference Data From Materials Project: {formula:TaMn2,spaceGroup:P6_3/mmc,id:mp-12678} |
| RD_067029724197_000 | computation | Reference Data From Materials Project: {formula:Te2WCl6,spaceGroup:P-1,id:mp-569824} |
| RD_067032202657_000 | computation | Reference Data From Materials Project: {formula:LuP2H4NO7,spaceGroup:P2_1/c,id:mp-601348} |
| RD_067042811165_000 | computation | Reference Data From Materials Project: {formula:Yb(MnSi)2,spaceGroup:I4/mmm,id:mp-13398} |
| RD_067051895179_000 | computation | Reference Data From Materials Project: {formula:CaGe2O5,spaceGroup:P-1,id:mp-554678} |
| RD_067052519512_000 | computation | Reference Data From Materials Project: {formula:Nb5Ni,spaceGroup:Fd-3m,id:mp-669699} |
| RD_067058965707_000 | computation | Reference Data From Materials Project: {formula:KTiI3,spaceGroup:P6_3,id:mp-640578} |
| RD_067065109472_000 | computation | Reference Data From Materials Project: {formula:B2TeO6,spaceGroup:P2_1/c,id:mp-779332} |
| RD_067086280259_000 | computation | NbNi in AFLOW crystal prototype AB2_hP24_194_ef_fgh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_067110567700_000 | computation | C in AFLOW crystal prototype A_hP12_194_bc2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_067111923226_000 | computation | Reference Data From Materials Project: {formula:MnFeAs,spaceGroup:P4/nmm,id:mp-505803} |
| RD_067122491202_000 | computation | Reference Data From Materials Project: {formula:NpSO,spaceGroup:P4/nmm,id:mp-8137} |
| RD_067125193399_000 | computation | Reference Data From Materials Project: {formula:Mg(BeAs)2,spaceGroup:P-3m1,id:mp-865185} |
| RD_067126695251_000 | computation | Au 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_067128831186_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:C2/c,id:mp-684109} |
| RD_067140777269_000 | computation | Reference Data From Materials Project: {formula:Na4Cu2S3,spaceGroup:I4_1/a,id:mp-28789} |
| RD_067160184208_000 | computation | Reference Data From Materials Project: {formula:VCo2Sn,spaceGroup:Fm-3m,id:mp-21469} |
| RD_067189509218_000 | computation | Reference Data From Materials Project: {formula:NaNd(PO3)4,spaceGroup:P2_1/c,id:mp-12226} |
| RD_067208616539_000 | computation | Reference Data From Materials Project: {formula:SnS,spaceGroup:C2me,id:mp-554134} |
| RD_067225906126_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764709} |
| RD_067233338335_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:R-3,id:mp-754624} |
| RD_067257098146_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:P2_1/c,id:mp-755061} |
| RD_067275953428_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_067306330191_000 | computation | Reference Data From Materials Project: {formula:CdCu2,spaceGroup:P6_3/mmc,id:mp-16775} |
| RD_067309326860_000 | computation | Reference Data From Materials Project: {formula:AsS,spaceGroup:P1,id:mp-684081} |
| RD_067314725470_000 | computation | Reference Data From Materials Project: {formula:Na4Cu(AsO4)2,spaceGroup:P-1,id:mp-555821} |
| RD_067320460113_000 | computation | Reference Data From Materials Project: {formula:BePd,spaceGroup:Pm-3m,id:mp-11274} |
| RD_067322863421_000 | computation | Reference Data From Materials Project: {formula:CuGe2P3,spaceGroup:Cm,id:mp-673663} |
| RD_067323504449_000 | computation | Reference Data From Materials Project: {formula:Li2FeF5,spaceGroup:Cmcm,id:mp-778345} |
| RD_067329607282_000 | computation | Reference Data From Materials Project: {formula:Zr3AlN,spaceGroup:Cmcm,id:mp-27898} |
| RD_067339254450_000 | computation | Ni 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_067382676830_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_067386654426_000 | computation | Reference Data From Materials Project: {formula:LiGeBO4,spaceGroup:I-4,id:mp-8873} |
| RD_067399123267_000 | computation | Reference Data From Materials Project: {formula:CdAgPd2,spaceGroup:Fm-3m,id:mp-867260} |
| RD_067518996368_000 | computation | Reference Data From Materials Project: {formula:LiMnPd2,spaceGroup:Fm-3m,id:mp-861629} |
| RD_067531228806_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:P6_3/mmc,id:mp-11209} |
| RD_067560974273_000 | computation | Reference Data From Materials Project: {formula:NdMgSi2,spaceGroup:I4_1/amd,id:mp-568049} |
| RD_067572212973_000 | computation | Reference Data From Materials Project: {formula:MnZn3,spaceGroup:Pm-3m,id:mp-11504} |
| RD_067574822878_000 | computation | Reference Data From Materials Project: {formula:La4Al2O9,spaceGroup:P2_1/c,id:mp-781707} |
| RD_067587150131_000 | computation | Reference Data From Materials Project: {formula:Nb2PbO6,spaceGroup:R3m,id:mp-558608} |
| RD_067607318588_000 | computation | Reference Data From Materials Project: {formula:Na2SO4,spaceGroup:Pcmn,id:mp-505274} |
| RD_067619721565_000 | computation | Reference Data From Materials Project: {formula:Eu(SmS2)2,spaceGroup:I-42d,id:mp-675037} |
| RD_067621568326_000 | computation | Reference Data From Materials Project: {formula:KZrF5,spaceGroup:P-1,id:mp-556689} |
| RD_067626174261_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:Cm,id:mp-605843} |
| RD_067636807172_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_067651361595_000 | computation | Reference Data From Materials Project: {formula:Rb2In2Sb3,spaceGroup:P2_1/c,id:mp-21760} |
| RD_067669020042_000 | computation | Reference Data From Materials Project: {formula:YZn,spaceGroup:Fm-3m,id:mp-179} |
| RD_067681201380_000 | computation | PtTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_067681266486_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680111} |
| RD_067689107310_000 | computation | Reference Data From Materials Project: {formula:Gd(Sn3Ru2)2,spaceGroup:I-42m,id:mp-21869} |
| RD_067702650775_000 | computation | Reference Data From Materials Project: {formula:K3(Mg10In7)2,spaceGroup:Pm-3m,id:mp-571068} |
| RD_067712349736_000 | computation | Reference Data From Materials Project: {formula:LiLa8Cu3O16,spaceGroup:P1,id:mp-774793} |
| RD_067718525214_000 | computation | Reference Data From Materials Project: {formula:Zn2B2PbO6,spaceGroup:Pbnb,id:mp-560471} |
| RD_067726187639_000 | computation | Reference Data From Materials Project: {formula:Li4V5Cr2O12,spaceGroup:P2_1,id:mp-780923} |
| RD_067743882042_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_164_d_ad (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_067748356267_000 | computation | Reference Data From Materials Project: {formula:HfGaAu,spaceGroup:P-6m2,id:mp-12952} |
| RD_067749619049_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_384556323468_000 and ClusterEnergyAndForces_5atom_Si__TE_384556323468_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_067762497083_000 | computation | Reference Data From Materials Project: {formula:NaGdRe4(H2O5)4,spaceGroup:P-4n2,id:mp-707097} |
| RD_067762930737_000 | computation | Reference Data From Materials Project: {formula:GaN,spaceGroup:Fm-3m,id:mp-2853} |
| RD_067765373519_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P1,id:mp-853260} |
| RD_067780203822_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-778706} |
| RD_067801901890_000 | computation | Reference Data From Materials Project: {formula:CsAlH24(SO10)2,spaceGroup:Pa3,id:mp-720464} |
| RD_067810562486_000 | computation | Reference Data From Materials Project: {formula:VFeSe,spaceGroup:F-43m,id:mp-961658} |
| RD_067818361882_000 | computation | Reference Data From Materials Project: {formula:MnF4,spaceGroup:R-3c,id:mp-705480} |
| RD_067831638759_000 | computation | CrO 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_067856256670_000 | computation | Reference Data From Materials Project: {formula:AsPdSe,spaceGroup:P2_13,id:mp-10849} |
| RD_067858984797_000 | computation | Reference Data From Materials Project: {formula:Fe6O11F,spaceGroup:P1,id:mp-850934} |
| RD_067873454218_000 | computation | OTi 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_067882982125_000 | computation | Reference Data From Materials Project: {formula:LuNiGe,spaceGroup:Pmnb,id:mp-19922} |
| RD_067899179486_000 | computation | Reference Data From Materials Project: {formula:VZn3,spaceGroup:Pm-3m,id:mp-11578} |
| RD_067899331356_000 | computation | Reference Data From Materials Project: {formula:Ho2Sn2O7,spaceGroup:Fd-3m,id:mp-3884} |
| RD_067914379321_000 | computation | Reference Data From Materials Project: {formula:K2NaCuF6,spaceGroup:Fm-3m,id:mp-13797} |
| RD_067932000275_000 | computation | Reference Data From Materials Project: {formula:BaCuBi,spaceGroup:P6_3/mmc,id:mp-31145} |
| RD_067959479965_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P1,id:mp-684990} |
| RD_067960971376_000 | computation | Reference Data From Materials Project: {formula:BaLiPrTeO6,spaceGroup:F-43m,id:mp-41219} |
| RD_067969130541_000 | computation | Reference Data From Materials Project: {formula:Yb2Sn5Pt3,spaceGroup:Pmnb,id:mp-21820} |
| RD_067991178447_000 | computation | Reference Data From Materials Project: {formula:CeZr6O14,spaceGroup:Pmm2,id:mp-757324} |
| RD_067999042425_000 | computation | CuTi in AFLOW crystal prototype A3B_oP8_59_ae_b (betaTiCu3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_068018473326_000 | computation | Reference Data From Materials Project: {formula:CuH12N2(OF2)2,spaceGroup:C2/c,id:mp-697008} |
| RD_068021012025_000 | computation | Reference Data From Materials Project: {formula:Ho10Ti6O27,spaceGroup:Cm,id:mp-37024} |
| RD_068027269542_000 | computation | Reference Data From Materials Project: {formula:Er3GaS6,spaceGroup:Ccm2_1,id:mp-7290} |
| RD_068074262452_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe3(CoO8)2,spaceGroup:Cm,id:mp-770327} |
| RD_068080648449_000 | computation | Reference Data From Materials Project: {formula:CrFe3Sb2(PO4)6,spaceGroup:R3,id:mp-775989} |
| RD_068084130626_000 | computation | Reference Data From Materials Project: {formula:Ce2Ni7P4,spaceGroup:Pmn2_1,id:mp-505789} |
| RD_068108032546_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(GeO4)2,spaceGroup:P1,id:mp-763892} |
| RD_068108769173_000 | computation | Reference Data From Materials Project: {formula:BaCeO3,spaceGroup:Pm-3m,id:mp-5663} |
| RD_068112024137_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_042368129846_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_042368129846_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_068117026093_000 | computation | Reference Data From Materials Project: {formula:HfRu,spaceGroup:Pm-3m,id:mp-2802} |
| RD_068128774644_000 | computation | Reference Data From Materials Project: {formula:Cs2NbF6,spaceGroup:P-3m1,id:mp-8995} |
| RD_068137613187_000 | computation | Reference Data From Materials Project: {formula:V4GaSe8,spaceGroup:F-43m,id:mp-21504} |
| RD_068204659843_000 | computation | Reference Data From Materials Project: {formula:NaZr2SN2Cl,spaceGroup:P2_1/c,id:mp-679669} |
| RD_068224797836_000 | computation | Reference Data From Materials Project: {formula:KTiPO5,spaceGroup:Pc2_1n,id:mp-6268} |
| RD_068226208197_000 | computation | Reference Data From Materials Project: {formula:Na2NiH12(SO7)2,spaceGroup:P2_1/c,id:mp-603679} |
| RD_068229473653_000 | computation | Reference Data From Materials Project: {formula:PrZnSn,spaceGroup:P6_3/mmc,id:mp-22293} |
| RD_068239236203_000 | computation | Reference Data From Materials Project: {formula:Na3CrCl6,spaceGroup:P-31c,id:mp-28360} |
| RD_068249628351_000 | computation | Reference Data From Materials Project: {formula:SrO,spaceGroup:P6_3/mmc,id:mp-754824} |
| RD_068254164282_000 | computation | Reference Data From Materials Project: {formula:PaSiTc2,spaceGroup:Fm-3m,id:mp-862814} |
| RD_068260362492_000 | computation | Reference Data From Materials Project: {formula:Mn(Cu3O4)2,spaceGroup:Fm-3m,id:mp-769761} |
| RD_068293266351_000 | computation | Reference Data From Materials Project: {formula:RbTlF4,spaceGroup:Pbcm,id:mp-27210} |
| RD_068296704932_000 | computation | Reference Data From Materials Project: {formula:NaErSe2,spaceGroup:R-3m,id:mp-8584} |
| RD_068320234509_000 | computation | Reference Data From Materials Project: {formula:TaTiAl,spaceGroup:F-43m,id:mp-631484} |
| RD_068320810338_000 | computation | Reference Data From Materials Project: {formula:Fe(Si2O3)2,spaceGroup:P1,id:mp-744274} |
| RD_068333037425_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_068344655548_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu3O,spaceGroup:Fd-3m,id:mp-21457} |
| RD_068349379177_000 | computation | Reference Data From Materials Project: {formula:ScPPt,spaceGroup:Pmnb,id:mp-12480} |
| RD_068350829135_000 | computation | Reference Data From Materials Project: {formula:CsNO3,spaceGroup:Pmnm,id:mp-22628} |
| RD_068353013674_000 | computation | Reference Data From Materials Project: {formula:V3Ir,spaceGroup:Pm-3n,id:mp-2006} |
| RD_068358109452_000 | computation | Reference Data From Materials Project: {formula:NaSmTiO4,spaceGroup:P4/nmm,id:mp-9489} |
| RD_068361028843_000 | computation | Reference Data From Materials Project: {formula:Na12SnGe8,spaceGroup:P4_12_12,id:mp-645945} |
| RD_068365377685_000 | computation | Reference Data From Materials Project: {formula:KFe3H6(SO7)2,spaceGroup:R-3m,id:mp-603575} |
| RD_068365765443_000 | computation | Reference Data From Materials Project: {formula:ErB2,spaceGroup:P6/mmm,id:mp-1774} |
| RD_068374476778_000 | computation | Reference Data From Materials Project: {formula:Mg2Al4Si5O18,spaceGroup:Cccm,id:mp-6174} |
| RD_068387247078_000 | computation | Reference Data From Materials Project: {formula:NdAl3,spaceGroup:P6_3/mmc,id:mp-16513} |
| RD_068431531094_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1/c,id:mp-759029} |
| RD_068451067065_000 | computation | Reference Data From Materials Project: {formula:Ca3Ru2O7,spaceGroup:Cmc2_1,id:mp-3258} |
| RD_068458948974_000 | computation | Reference Data From Materials Project: {formula:NaSnSb,spaceGroup:P6_3mc,id:mp-952566} |
| RD_068514048644_000 | computation | Reference Data From Materials Project: {formula:V2N4O11,spaceGroup:P2_1/c,id:mp-795607} |
| RD_068534752416_000 | computation | Reference Data From Materials Project: {formula:CuH12N2(OF2)2,spaceGroup:P2_1/c,id:mp-707413} |
| RD_068543471211_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTl2(CuO4)2,spaceGroup:I4/mmm,id:mp-573069} |
| RD_068554237807_000 | computation | Reference Data From Materials Project: {formula:Mn2InC10ClO10,spaceGroup:P-1,id:mp-683791} |
| RD_068555423345_000 | computation | Reference Data From Materials Project: {formula:Rb2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-20140} |
| RD_068568650544_000 | computation | Reference Data From Materials Project: {formula:Hg2Mo2O7,spaceGroup:P2/c,id:mp-32131} |
| RD_068568767753_000 | computation | Reference Data From Materials Project: {formula:DyMg2,spaceGroup:P6_3/mmc,id:mp-30602} |
| RD_068570107521_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu3P4,spaceGroup:Imcb,id:mp-28661} |
| RD_068578750691_000 | computation | Reference Data From Materials Project: {formula:LuNbRu2,spaceGroup:Fm-3m,id:mp-865255} |
| RD_068584082308_000 | computation | Reference Data From Materials Project: {formula:SrLiFeF6,spaceGroup:P2_1/c,id:mp-567062} |
| RD_068589867321_000 | computation | Reference Data From Materials Project: {formula:Li7FeO5F,spaceGroup:P1,id:mp-774077} |
| RD_068594860501_000 | computation | Reference Data From Materials Project: {formula:CoMo8H36C8(NO16)2,spaceGroup:C2/c,id:mp-745098} |
| RD_068596794389_000 | computation | K in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_068606055808_000 | computation | Reference Data From Materials Project: {formula:Rb2Ni3Se4,spaceGroup:Fddd,id:mp-18691} |
| RD_068627261476_000 | computation | Reference Data From Materials Project: {formula:Ba2ScFeAsO3,spaceGroup:P4/nmm,id:mp-863842} |
| RD_068656703781_000 | computation | Reference Data From Materials Project: {formula:CaTi4(PO4)6,spaceGroup:R-3,id:mp-16831} |
| RD_068667472273_000 | computation | Reference Data From Materials Project: {formula:Li2PdPb,spaceGroup:Fm-3m,id:mp-861651} |
| RD_068737656684_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO3)4,spaceGroup:Cc,id:mp-777955} |
| RD_068740902753_000 | computation | FeO in AFLOW crystal prototype A3B4_oI28_74_ace_hi (metal-oxide; Fe3O4, ICSD #31156). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_068768513294_000 | computation | Reference Data From Materials Project: {formula:EuZn,spaceGroup:Pm-3m,id:mp-1261} |
| RD_068775134417_000 | computation | Reference Data From Materials Project: {formula:Lu2CuOs,spaceGroup:Fm-3m,id:mp-865830} |
| RD_068782135482_000 | computation | Reference Data From Materials Project: {formula:SmMgCd2,spaceGroup:Fm-3m,id:mp-867131} |
| RD_068786057512_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_068789766202_000 | computation | Reference Data From Materials Project: {formula:Na2UI6,spaceGroup:P1,id:mp-676637} |
| RD_068798428081_000 | computation | Reference Data From Materials Project: {formula:La5Ga3,spaceGroup:P4/ncc,id:mp-672217} |
| RD_068803406789_000 | computation | Reference Data From Materials Project: {formula:NaCa2Tl,spaceGroup:Fm-3m,id:mp-865051} |
| RD_068822886389_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-567551} |
| RD_068826717757_000 | computation | Reference Data From Materials Project: {formula:Na4Cr2P(CO4)4,spaceGroup:Fddd,id:mp-782637} |
| RD_068829437520_000 | computation | Reference Data From Materials Project: {formula:MgH4(NO4)2,spaceGroup:P2_1/c,id:mp-864887} |
| RD_068868962877_000 | computation | Reference Data From Materials Project: {formula:Sm(HO)3,spaceGroup:P6_3/m,id:mp-625402} |
| RD_068876482134_000 | computation | MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h (Hausmannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_068886635267_000 | computation | OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_068888614542_000 | computation | Reference Data From Materials Project: {formula:La3CuGeSe7,spaceGroup:P6_3,id:mp-510011} |
| RD_068888720041_000 | computation | Reference Data From Materials Project: {formula:Cu2(SO4)3,spaceGroup:C2/c,id:mp-768507} |
| RD_068890324049_000 | computation | Cl in AFLOW crystal prototype A_tP16_138_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_068919934656_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:P6_3mc,id:mp-763793} |
| RD_068923243737_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3IO12,spaceGroup:P-43n,id:mp-23655} |
| RD_068926540602_000 | computation | Reference Data From Materials Project: {formula:K3Na(FeO4)2,spaceGroup:P-3m1,id:mp-18730} |
| RD_068951432964_000 | computation | Reference Data From Materials Project: {formula:ZnC2S2(OF)6,spaceGroup:R-3,id:mp-40886} |
| RD_068956089234_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P3_221,id:mp-6930} |
| RD_068962971594_000 | computation | Reference Data From Materials Project: {formula:Cr3NiTe2(PO4)6,spaceGroup:R3,id:mp-765190} |
| RD_068977902927_000 | computation | Reference Data From Materials Project: {formula:Ba3P4O13,spaceGroup:P1,id:mp-675756} |
| RD_068980529591_000 | computation | Reference Data From Materials Project: {formula:Ba3WN4,spaceGroup:Pcab,id:mp-14743} |
| RD_068984591511_000 | computation | Reference Data From Materials Project: {formula:CaIn2Au,spaceGroup:Cmcm,id:mp-22602} |
| RD_069041364465_000 | computation | Reference Data From Materials Project: {formula:LiGaS2,spaceGroup:P2_1nb,id:mp-3647} |
| RD_069046065305_000 | computation | Reference Data From Materials Project: {formula:Li7Ni(O2F)2,spaceGroup:P1,id:mp-764953} |
| RD_069054680690_000 | computation | Reference Data From Materials Project: {formula:Li2Mo(PO3)5,spaceGroup:P2_1/m,id:mp-540310} |
| RD_069113437661_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-781598} |
| RD_069116003302_000 | computation | Reference Data From Materials Project: {formula:NdO2,spaceGroup:P2_1/c,id:mp-755820} |
| RD_069122822821_000 | computation | Reference Data From Materials Project: {formula:Lu2Si2O7,spaceGroup:C2/m,id:mp-7193} |
| RD_069127761240_000 | computation | Reference Data From Materials Project: {formula:Ho2Ti3Si4,spaceGroup:P4_12_12,id:mp-510084} |
| RD_069133134559_000 | computation | Reference Data From Materials Project: {formula:SrNd2O4,spaceGroup:Fd-3m,id:mp-753418} |
| RD_069177218886_000 | computation | Reference Data From Materials Project: {formula:Nd10Si10BrN17O9,spaceGroup:P1,id:mp-677195} |
| RD_069193099616_000 | computation | Reference Data From Materials Project: {formula:BaSc3AgS6,spaceGroup:Pcmn,id:mp-554796} |
| RD_069198773161_000 | computation | Reference Data From Materials Project: {formula:RbCaH3,spaceGroup:Pm-3m,id:mp-23949} |
| RD_069205998760_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:P-1,id:mp-769611} |
| RD_069210522287_000 | computation | Reference Data From Materials Project: {formula:NdTeBrO3,spaceGroup:P4/nmm,id:mp-556060} |
| RD_069246201019_000 | computation | Reference Data From Materials Project: {formula:NaLi2Bi,spaceGroup:Fm-3m,id:mp-865101} |
| RD_069249155879_000 | computation | Reference Data From Materials Project: {formula:CoH14C3NCl3O2,spaceGroup:Pmcn,id:mp-600527} |
| RD_069263995178_000 | computation | Reference Data From Materials Project: {formula:B2H3,spaceGroup:Pbca,id:mp-27876} |
| RD_069281543988_000 | computation | Reference Data From Materials Project: {formula:Cs7Fe4F15,spaceGroup:P2_1/c,id:mp-616869} |
| RD_069314885572_000 | computation | Reference Data From Materials Project: {formula:Pb2ClOF,spaceGroup:Cmme,id:mp-23104} |
| RD_069315293173_000 | computation | Reference Data From Materials Project: {formula:NaCd(PO3)3,spaceGroup:P2_12_12_1,id:mp-15250} |
| RD_069332113628_000 | computation | Reference Data From Materials Project: {formula:Ca2PI,spaceGroup:P1,id:mp-635393} |
| RD_069333294070_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:C2/m,id:mp-764767} |
| RD_069333904593_000 | computation | Reference Data From Materials Project: {formula:FeSnF6,spaceGroup:R-3,id:mp-554751} |
| RD_069340193938_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr5O16,spaceGroup:Cm,id:mp-771516} |
| RD_069367990794_000 | computation | Reference Data From Materials Project: {formula:HPbBrO,spaceGroup:Pnma,id:mp-643727} |
| RD_069371458655_000 | computation | Reference Data From Materials Project: {formula:Li2Si2Ni2O7,spaceGroup:P2_1/c,id:mp-767861} |
| RD_069385243784_000 | computation | Reference Data From Materials Project: {formula:CrRh3,spaceGroup:Pm-3m,id:mp-12585} |
| RD_069433990107_000 | computation | Reference Data From Materials Project: {formula:Sr5(GeN3)2,spaceGroup:C2/c,id:mp-571046} |
| RD_069435453471_000 | computation | Reference Data From Materials Project: {formula:ThAl2,spaceGroup:P6/mmm,id:mp-669} |
| RD_069441255396_000 | computation | OTi in AFLOW crystal prototype A2B_mP12_11_4e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_069448562288_000 | computation | Reference Data From Materials Project: {formula:As3Pb5ClO12,spaceGroup:P6_3/m,id:mp-645291} |
| RD_069451315901_000 | computation | Reference Data From Materials Project: {formula:Ho2TeO6,spaceGroup:P321,id:mp-754341} |
| RD_069457033921_000 | computation | Reference Data From Materials Project: {formula:Li4Mn8O13F3,spaceGroup:P1,id:mp-766808} |
| RD_069482842122_000 | computation | Reference Data From Materials Project: {formula:TlAsSe2,spaceGroup:P2_1/c,id:mp-30236} |
| RD_069509468799_000 | computation | Reference Data From Materials Project: {formula:MgInPd2,spaceGroup:Fm-3m,id:mp-865043} |
| RD_069520447219_000 | computation | Reference Data From Materials Project: {formula:TiTl2(GeO3)3,spaceGroup:P6_3/m,id:mp-17020} |
| RD_069520734749_000 | computation | Reference Data From Materials Project: {formula:LuH3,spaceGroup:I4/mmm,id:mp-865610} |
| RD_069532146244_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_459591657602_000 and ClusterEnergyAndForces_7atom_Si__TE_459591657602_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_069545067061_000 | computation | Reference Data From Materials Project: {formula:Li4VCr3O8,spaceGroup:R-3m,id:mp-853146} |
| RD_069547181648_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(CoO4)2,spaceGroup:P1,id:mp-766797} |
| RD_069563428078_000 | computation | Reference Data From Materials Project: {formula:Li2FeF5,spaceGroup:P2_1/c,id:mp-776886} |
| RD_069584083228_000 | computation | Reference Data From Materials Project: {formula:FeN3ClO3,spaceGroup:P6_3mc,id:mp-566054} |
| RD_069612899351_000 | computation | Reference Data From Materials Project: {formula:RbBi2,spaceGroup:Fd-3m,id:mp-23253} |
| RD_069622050772_000 | computation | Reference Data From Materials Project: {formula:SrAgBi,spaceGroup:P6_3/mmc,id:mp-31018} |
| RD_069623004602_000 | computation | AlNb in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_069624860367_000 | computation | Reference Data From Materials Project: {formula:Ga2O3,spaceGroup:R-3c,id:mp-1243} |
| RD_069631416015_000 | computation | Reference Data From Materials Project: {formula:Li2FeO3,spaceGroup:C2/m,id:mp-849695} |
| RD_069640027480_000 | computation | Reference Data From Materials Project: {formula:BaBeF4,spaceGroup:Pmcn,id:mp-12431} |
| RD_069653598621_000 | computation | Reference Data From Materials Project: {formula:Nd3OsO7,spaceGroup:Cmcm,id:mp-17666} |
| RD_069654172584_000 | computation | Reference Data From Materials Project: {formula:Hg2Os2O7,spaceGroup:Fd-3m,id:mp-22089} |
| RD_069654525610_000 | computation | Reference Data From Materials Project: {formula:Na4(NiO2)5,spaceGroup:P-1,id:mp-765696} |
| RD_069670511857_000 | computation | Reference Data From Materials Project: {formula:TePd,spaceGroup:P6_3/mmc,id:mp-564} |
| RD_069695777638_000 | computation | Reference Data From Materials Project: {formula:CdInBr3,spaceGroup:Pmnb,id:mp-505222} |
| RD_069733274823_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P4_1,id:mp-764398} |
| RD_069739502286_000 | computation | Reference Data From Materials Project: {formula:Na4Si23,spaceGroup:Pm-3n,id:mp-186} |
| RD_069761561004_000 | computation | Reference Data From Materials Project: {formula:Li4Ni(PO3)6,spaceGroup:P1,id:mp-868390} |
| RD_069763976366_000 | computation | Reference Data From Materials Project: {formula:LiVCSO7,spaceGroup:P2_1,id:mp-772070} |
| RD_069772740113_000 | computation | Reference Data From Materials Project: {formula:V3Cu(PO4)6,spaceGroup:R3,id:mp-774423} |
| RD_069773636696_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:P3m1,id:mp-705430} |
| RD_069782073735_000 | computation | Reference Data From Materials Project: {formula:MgVO3,spaceGroup:Ccmm,id:mp-540570} |
| RD_069785403269_000 | computation | Reference Data From Materials Project: {formula:Rb2S2O7,spaceGroup:P-1,id:mp-771214} |
| RD_069791801694_000 | computation | Reference Data From Materials Project: {formula:PrCoO3,spaceGroup:Pm-3m,id:mp-24852} |
| RD_069809179472_000 | computation | Reference Data From Materials Project: {formula:Pb2O3,spaceGroup:P2_1/c,id:mp-20078} |
| RD_069858470605_000 | computation | Reference Data From Materials Project: {formula:Na2Sn(H2N)6,spaceGroup:R-3,id:mp-644276} |
| RD_069860056991_000 | computation | Reference Data From Materials Project: {formula:YBRh3,spaceGroup:Pm-3m,id:mp-29725} |
| RD_069870873015_000 | computation | Reference Data From Materials Project: {formula:LaSnPt,spaceGroup:P-62m,id:mp-13250} |
| RD_069893719557_000 | computation | Reference Data From Materials Project: {formula:LiMn4O8,spaceGroup:C2,id:mp-770104} |
| RD_069896818795_000 | computation | Reference Data From Materials Project: {formula:SrIn2O4,spaceGroup:Pmnb,id:mp-540688} |
| RD_069903251263_000 | computation | Reference Data From Materials Project: {formula:NbCrSi,spaceGroup:P-62m,id:mp-9916} |
| RD_069922804026_000 | computation | Reference Data From Materials Project: {formula:Nb2Pd3Se8,spaceGroup:Pmcb,id:mp-504898} |
| RD_069927707851_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCr(CN)6,spaceGroup:P2_1/c,id:mp-540847} |
| RD_069931519533_000 | computation | Reference Data From Materials Project: {formula:BaSr2(PN2)6,spaceGroup:Pa3,id:mp-567486} |
| RD_069934947753_000 | computation | Reference Data From Materials Project: {formula:Ba2YNbO6,spaceGroup:Fm-3m,id:mp-7251} |
| RD_069941166407_000 | computation | Reference Data From Materials Project: {formula:HgAsS2,spaceGroup:Pc,id:mp-685555} |
| RD_069958363651_000 | computation | Reference Data From Materials Project: {formula:Pm2AgRu,spaceGroup:Fm-3m,id:mp-862991} |
| RD_070001226608_000 | computation | Reference Data From Materials Project: {formula:CuBi3PbS6,spaceGroup:Pmc2_1,id:mp-542302} |
| RD_070005987179_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-778928} |
| RD_070011687660_000 | computation | Reference Data From Materials Project: {formula:MoNCl3,spaceGroup:P-1,id:mp-23396} |
| RD_070020045994_000 | computation | BrK 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_070040535979_000 | computation | Reference Data From Materials Project: {formula:Ba(SbSe2)2,spaceGroup:P2_1/c,id:mp-4727} |
| RD_070041497823_000 | computation | Reference Data From Materials Project: {formula:Ca2HgPb,spaceGroup:Fm-3m,id:mp-866105} |
| RD_070042435108_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:P-1,id:mp-868634} |
| RD_070083990762_000 | computation | Reference Data From Materials Project: {formula:HoSe,spaceGroup:Fm-3m,id:mp-464} |
| RD_070086616188_000 | computation | Reference Data From Materials Project: {formula:AgAsS6N4(OF3)2,spaceGroup:Pcca,id:mp-649756} |
| RD_070089556879_000 | computation | AlNi in AFLOW crystal prototype A3B_oP16_62_cd_c (epsilon-NiAl3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_070097734189_000 | computation | Reference Data From Materials Project: {formula:In2Se3,spaceGroup:P6_5,id:mp-672673} |
| RD_070100005883_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_070139759261_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:P3m1,id:mp-705606} |
| RD_070142157417_000 | computation | Reference Data From Materials Project: {formula:CaSnF6,spaceGroup:Fm-3m,id:mp-8224} |
| RD_070150790703_000 | computation | Reference Data From Materials Project: {formula:Re6H12Pb3C2S2(N2O13)2,spaceGroup:P-42_1m,id:mp-707491} |
| RD_070159534637_000 | computation | Reference Data From Materials Project: {formula:BaNa5Ca7P6(O8F)3,spaceGroup:P1,id:mp-693753} |
| RD_070160139301_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-853218} |
| RD_070166573892_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_745813858576_000 and ClusterEnergyAndForces_5atom_Si__TE_745813858576_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_070167618831_000 | computation | Reference Data From Materials Project: {formula:Ho3CuGeS7,spaceGroup:P6_3,id:mp-555509} |
| RD_070174930042_000 | computation | Reference Data From Materials Project: {formula:AcTe3,spaceGroup:I4/mmm,id:mp-865558} |
| RD_070176117331_000 | computation | Reference Data From Materials Project: {formula:Na2Zn2Si2O7,spaceGroup:C2cm,id:mp-6507} |
| RD_070194181813_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_070214592625_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3O8,spaceGroup:P1,id:mp-771529} |
| RD_070215676820_000 | computation | Reference Data From Materials Project: {formula:Ho2Mn2O7,spaceGroup:Fd-3m,id:mp-769917} |
| RD_070220653898_000 | computation | Reference Data From Materials Project: {formula:K4W2Cl10O,spaceGroup:I4/mmm,id:mp-566242} |
| RD_070224585452_000 | computation | Reference Data From Materials Project: {formula:PmHgAu2,spaceGroup:Fm-3m,id:mp-862912} |
| RD_070233764326_000 | computation | Reference Data From Materials Project: {formula:TiBiRh,spaceGroup:F-43m,id:mp-961722} |
| RD_070234794750_000 | computation | Reference Data From Materials Project: {formula:Tb3SbO7,spaceGroup:Cmcm,id:mp-768766} |
| RD_070246680997_000 | computation | Reference Data From Materials Project: {formula:RbCr3S5,spaceGroup:C2/m,id:mp-616544} |
| RD_070248183051_000 | computation | Reference Data From Materials Project: {formula:K2SnSe3,spaceGroup:P-1,id:mp-9693} |
| RD_070249144313_000 | computation | AgO in AFLOW crystal prototype A3B4_mP14_14_ae_2e (metal-oxide; Ag3O4, ICSD #59225). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_070261871285_000 | computation | Reference Data From Materials Project: {formula:Al2Pt,spaceGroup:Fm-3m,id:mp-1502} |
| RD_070281779047_000 | computation | Reference Data From Materials Project: {formula:LiInGe,spaceGroup:F-43m,id:mp-16343} |
| RD_070284398112_000 | computation | Reference Data From Materials Project: {formula:Ta3SiNi2,spaceGroup:Fd-3m,id:mp-505600} |
| RD_070291713533_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/c,id:mp-767893} |
| RD_070302178280_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO3)5,spaceGroup:Pc,id:mp-705334} |
| RD_070305765956_000 | computation | Reference Data From Materials Project: {formula:Li4CrCo3O8,spaceGroup:R-3m,id:mp-765937} |
| RD_070308242368_000 | computation | Pt 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_070314637000_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:P1,id:mp-779934} |
| RD_070322549484_000 | computation | Reference Data From Materials Project: {formula:ReRh3,spaceGroup:P6_3/mmc,id:mp-867865} |
| RD_070343310939_000 | computation | Reference Data From Materials Project: {formula:Ca3Ag8,spaceGroup:Im-3m,id:mp-646824} |
| RD_070352109806_000 | computation | Reference Data From Materials Project: {formula:Sr3BPO3,spaceGroup:P6_3/mmc,id:mp-9702} |
| RD_070361180810_000 | computation | Reference Data From Materials Project: {formula:P2S5,spaceGroup:P-1,id:mp-541788} |
| RD_070367216712_000 | computation | Reference Data From Materials Project: {formula:NiH20Se2(NO7)2,spaceGroup:P2_1/c,id:mp-744309} |
| RD_070377667468_000 | computation | Reference Data From Materials Project: {formula:LiCa2Al,spaceGroup:Fm-3m,id:mp-862632} |
| RD_070382711426_000 | computation | Ta 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_070385818337_000 | computation | Reference Data From Materials Project: {formula:LiTiPO4,spaceGroup:Pcmn,id:mp-504106} |
| RD_070403356125_000 | computation | Reference Data From Materials Project: {formula:CrS,spaceGroup:P6_3/mmc,id:mp-523} |
| RD_070410888209_000 | computation | Reference Data From Materials Project: {formula:Li2V3P5O18,spaceGroup:C2/c,id:mp-762397} |
| RD_070421700722_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2C4SO16,spaceGroup:Fd3,id:mp-777027} |
| RD_070434941009_000 | computation | Reference Data From Materials Project: {formula:LaAs,spaceGroup:P4/mmm,id:mp-20494} |
| RD_070436771324_000 | computation | Reference Data From Materials Project: {formula:NbCoO4,spaceGroup:C2/m,id:mp-561306} |
| RD_070442868042_000 | computation | Reference Data From Materials Project: {formula:Eu(AsPd)2,spaceGroup:Cm,id:mp-672213} |
| RD_070446189550_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Os, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8643) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_070452689158_000 | computation | Reference Data From Materials Project: {formula:ZrCoP,spaceGroup:Pmnb,id:mp-8418} |
| RD_070457661568_000 | computation | Reference Data From Materials Project: {formula:K6Ti2O7,spaceGroup:Pc,id:mp-560228} |
| RD_070458386225_000 | computation | Reference Data From Materials Project: {formula:Yb2PdAu,spaceGroup:Fm-3m,id:mp-864800} |
| RD_070471574088_000 | computation | Reference Data From Materials Project: {formula:TaI2O,spaceGroup:C2/m,id:mp-29027} |
| RD_070501948420_000 | computation | Reference Data From Materials Project: {formula:NdF3,spaceGroup:P6_3cm,id:mp-18511} |
| RD_070505221017_000 | computation | Reference Data From Materials Project: {formula:Na3Cr(BO3)2,spaceGroup:P2_1/c,id:mp-773526} |
| RD_070505865805_000 | computation | Reference Data From Materials Project: {formula:Li9Al3P8O29,spaceGroup:P-3c1,id:mp-560209} |
| RD_070509776100_000 | computation | Reference Data From Materials Project: {formula:Sr6Nb7O21,spaceGroup:P1,id:mp-676519} |
| RD_070511623732_000 | computation | Reference Data From Materials Project: {formula:AlFeCo2,spaceGroup:Fm-3m,id:mp-10884} |
| RD_070531797081_000 | computation | Reference Data From Materials Project: {formula:CdInGaS4,spaceGroup:P3m1,id:mp-624929} |
| RD_070535975687_000 | computation | Reference Data From Materials Project: {formula:PuN,spaceGroup:Fm-3m,id:mp-1719} |
| RD_070537151047_000 | computation | CdSe 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_070561323658_000 | computation | Reference Data From Materials Project: {formula:Gd3Si2Cl5O6,spaceGroup:C2/m,id:mp-560513} |
| RD_070574669595_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4O8,spaceGroup:R-3m,id:mp-771288} |
| RD_070606627394_000 | computation | Reference Data From Materials Project: {formula:Sr6Mg23,spaceGroup:Fm-3m,id:mp-30782} |
| RD_070641613343_000 | computation | Reference Data From Materials Project: {formula:Eu2BrO2,spaceGroup:C2/m,id:mp-605786} |
| RD_070657596984_000 | computation | Reference Data From Materials Project: {formula:Li4Ga3Si3IO12,spaceGroup:P-43n,id:mp-557112} |
| RD_070659952529_000 | computation | Reference Data From Materials Project: {formula:La5NiPb3,spaceGroup:P6_3/mcm,id:mp-542804} |
| RD_070674251970_000 | computation | Reference Data From Materials Project: {formula:Cs(CoS)2,spaceGroup:I4/mmm,id:mp-557018} |
| RD_070699784184_000 | computation | Reference Data From Materials Project: {formula:BaLa2In2O7,spaceGroup:P4_2/mnm,id:mp-21699} |
| RD_070709326024_000 | computation | Reference Data From Materials Project: {formula:K6U2(Cu4S5)3,spaceGroup:Ia-3d,id:mp-559811} |
| RD_070710797721_000 | computation | Reference Data From Materials Project: {formula:Cs2KBiF6,spaceGroup:Fm-3m,id:mp-573204} |
| RD_070711530301_000 | computation | Reference Data From Materials Project: {formula:Te2Pd,spaceGroup:P-3m1,id:mp-782} |
| RD_070726582179_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:P-1,id:mp-540393} |
| RD_070731435419_000 | computation | Reference Data From Materials Project: {formula:Ca2FeMoO6,spaceGroup:P2_1/c,id:mp-18783} |
| RD_070738582239_000 | computation | Reference Data From Materials Project: {formula:YTl5Cu2(NO2)12,spaceGroup:Pn3,id:mp-21963} |
| RD_070759016308_000 | computation | Reference Data From Materials Project: {formula:Sr4Ru2O9,spaceGroup:P321,id:mp-36836} |
| RD_070762074856_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:C2,id:mp-850114} |
| RD_070762093771_000 | computation | Reference Data From Materials Project: {formula:ZnSe,spaceGroup:F-43m,id:mp-1190} |
| RD_070764498304_000 | computation | Reference Data From Materials Project: {formula:UTeS,spaceGroup:Pmnb,id:mp-19866} |
| RD_070781047103_000 | computation | Reference Data From Materials Project: {formula:FeCu5S4,spaceGroup:R3m,id:mp-760980} |
| RD_070783192866_000 | computation | Reference Data From Materials Project: {formula:K(CoAs)2,spaceGroup:I4/mmm,id:mp-569408} |
| RD_070786388832_000 | computation | Reference Data From Materials Project: {formula:FeSCl7,spaceGroup:P2_1/c,id:mp-866711} |
| RD_070794615846_000 | computation | Reference Data From Materials Project: {formula:NbAu2,spaceGroup:P6/mmm,id:mp-1606} |
| RD_070802019403_000 | computation | Reference Data From Materials Project: {formula:K3Nb2Se11,spaceGroup:P2_1/c,id:mp-28428} |
| RD_070853180877_000 | computation | Reference Data From Materials Project: {formula:Zr2Pd,spaceGroup:I4/mmm,id:mp-266} |
| RD_070858259184_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_070890249973_000 | computation | Reference Data From Materials Project: {formula:Nb3Br8,spaceGroup:R-3m,id:mp-27771} |
| RD_070890423108_000 | computation | HZr in AFLOW crystal prototype A2B_tI6_139_d_a (ThH2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_070892878546_000 | computation | Reference Data From Materials Project: {formula:Er,spaceGroup:P6_3/mmc,id:mp-99} |
| RD_070905165647_000 | computation | Reference Data From Materials Project: {formula:Li4Sb(TeO4)3,spaceGroup:P2,id:mp-776021} |
| RD_070912951861_000 | computation | TeZn 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_070920000552_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_070932920413_000 | computation | Reference Data From Materials Project: {formula:TlB(CN)4,spaceGroup:I4_1/a,id:mp-13592} |
| RD_070944556661_000 | computation | Reference Data From Materials Project: {formula:NiPO4,spaceGroup:P2_1/c,id:mp-540256} |
| RD_070971240007_000 | computation | Reference Data From Materials Project: {formula:VZnRu2,spaceGroup:Fm-3m,id:mp-865486} |
| RD_070981287736_000 | computation | Reference Data From Materials Project: {formula:RbNa2P3(HO2)6,spaceGroup:P-1,id:mp-695965} |
| RD_070981668447_000 | computation | Reference Data From Materials Project: {formula:LiBC,spaceGroup:P6_3/mmc,id:mp-9244} |
| RD_070993981226_000 | computation | Reference Data From Materials Project: {formula:Fe2Re3,spaceGroup:P4_132,id:mp-639789} |
| RD_071005064088_000 | computation | Reference Data From Materials Project: {formula:Sr3(SnP2)2,spaceGroup:Ccme,id:mp-571291} |
| RD_071024244323_000 | computation | Reference Data From Materials Project: {formula:H2S,spaceGroup:Pbcm,id:mp-696805} |
| RD_071043463250_000 | computation | Reference Data From Materials Project: {formula:NaCuF3,spaceGroup:P2_1/c,id:mp-505085} |
| RD_071043686770_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-780060} |
| RD_071089589286_000 | computation | Reference Data From Materials Project: {formula:Sn3N4,spaceGroup:Fd-3m,id:mp-16031} |
| RD_071108545843_000 | computation | Reference Data From Materials Project: {formula:Li2AgF3,spaceGroup:P-3m1,id:mp-754466} |
| RD_071120951669_000 | computation | Reference Data From Materials Project: {formula:KMoIO6,spaceGroup:Pcab,id:mp-565522} |
| RD_071148232779_000 | computation | Reference Data From Materials Project: {formula:V8O15,spaceGroup:P-1,id:mp-565320} |
| RD_071153145254_000 | computation | Reference Data From Materials Project: {formula:Fe3Co2Cu(PO4)6,spaceGroup:R3,id:mp-762161} |
| RD_071185241499_000 | computation | Reference Data From Materials Project: {formula:NaNpCO5,spaceGroup:Pnm2_1,id:mp-608031} |
| RD_071205270994_000 | computation | Reference Data From Materials Project: {formula:Na3CrPCO7,spaceGroup:P2_1/m,id:mp-769634} |
| RD_071218718715_000 | computation | Reference Data From Materials Project: {formula:NaTiS2,spaceGroup:P-3m1,id:mp-752947} |
| RD_071225520242_000 | computation | Reference Data From Materials Project: {formula:CdH20C4S4(NO6)2,spaceGroup:P-1,id:mp-24273} |
| RD_071229750772_000 | computation | Reference Data From Materials Project: {formula:Li2MnH8(SO6)2,spaceGroup:P-1,id:mp-781007} |
| RD_071236813845_000 | computation | Reference Data From Materials Project: {formula:AlPNCl5,spaceGroup:P-1,id:mp-567975} |
| RD_071239997511_000 | computation | Reference Data From Materials Project: {formula:BaFeF5,spaceGroup:I4,id:mp-554520} |
| RD_071256134610_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_071257265262_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-1,id:mp-556262} |
| RD_071272002361_000 | computation | Reference Data From Materials Project: {formula:TiAlFe2,spaceGroup:Fm-3m,id:mp-31187} |
| RD_071296681154_000 | computation | Reference Data From Materials Project: {formula:Cs2P2H2O7,spaceGroup:C2/c,id:mp-643074} |
| RD_071309357191_000 | computation | Reference Data From Materials Project: {formula:CaV3O7,spaceGroup:Pcmn,id:mp-19347} |
| RD_071318305246_000 | computation | N 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_071323816093_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2C4SO16,spaceGroup:Fddd,id:mp-777073} |
| RD_071327728269_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2CoO6,spaceGroup:C2/m,id:mp-763080} |
| RD_071337912899_000 | computation | Reference Data From Materials Project: {formula:La3In,spaceGroup:Pm-3m,id:mp-20909} |
| RD_071367917287_000 | computation | Reference Data From Materials Project: {formula:NaTiS2,spaceGroup:R3m,id:mp-754850} |
| RD_071386129547_000 | computation | Reference Data From Materials Project: {formula:CuF,spaceGroup:F-43m,id:mp-10634} |
| RD_071397198762_000 | computation | Reference Data From Materials Project: {formula:Li11V6O5F19,spaceGroup:P1,id:mp-777941} |
| RD_071415989089_000 | computation | Reference Data From Materials Project: {formula:BaTcO3,spaceGroup:P6_3/mmc,id:mp-555174} |
| RD_071434750724_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:P4mm,id:mp-5986} |
| RD_071458840717_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:C2/c,id:mp-762640} |
| RD_071461894792_000 | computation | Reference Data From Materials Project: {formula:La5FeRe3O16,spaceGroup:P-1,id:mp-743931} |
| RD_071481177831_000 | computation | Reference Data From Materials Project: {formula:LiFe2O2F3,spaceGroup:Cm,id:mp-782683} |
| RD_071485239757_000 | computation | Reference Data From Materials Project: {formula:NaTi2O3,spaceGroup:P6_3/mcm,id:mp-754699} |
| RD_071502305443_000 | computation | Reference Data From Materials Project: {formula:Ba2Sc2B4O11,spaceGroup:C2/c,id:mp-558688} |
| RD_071533713630_000 | computation | Reference Data From Materials Project: {formula:V9O17,spaceGroup:P-1,id:mp-565758} |
| RD_071541082305_000 | computation | Reference Data From Materials Project: {formula:SrDy2CuO5,spaceGroup:Pmcn,id:mp-17687} |
| RD_071542419545_000 | computation | CaZn in AFLOW crystal prototype AB5_hP6_191_a_cg (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_071548929071_000 | computation | Reference Data From Materials Project: {formula:Pd3Pb,spaceGroup:Pm-3m,id:mp-20849} |
| RD_071559301756_000 | computation | Reference Data From Materials Project: {formula:VO,spaceGroup:Fm-3m,id:mp-19184} |
| RD_071572154808_000 | computation | Reference Data From Materials Project: {formula:Nd3Co11B4,spaceGroup:P6/mmm,id:mp-5568} |
| RD_071586938998_000 | computation | Reference Data From Materials Project: {formula:Ce3Mn(Al3Cu)8,spaceGroup:Pm-3m,id:mp-669550} |
| RD_071618757801_000 | computation | Reference Data From Materials Project: {formula:H5ClO6,spaceGroup:Pnma,id:mp-626222} |
| RD_071622565379_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O7,spaceGroup:C222_1,id:mp-640836} |
| RD_071625092382_000 | computation | Reference Data From Materials Project: {formula:SiBr2,spaceGroup:P2_1/c,id:mp-504902} |
| RD_071631289540_000 | computation | Reference Data From Materials Project: {formula:V2P2O7,spaceGroup:C2/m,id:mp-768063} |
| RD_071638333306_000 | computation | IRb 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_071661337007_000 | computation | Reference Data From Materials Project: {formula:Pr2Al19Co6,spaceGroup:C2/m,id:mp-582996} |
| RD_071666786316_000 | computation | Reference Data From Materials Project: {formula:Li2Cr4O13,spaceGroup:P2_1/c,id:mp-770390} |
| RD_071670420527_000 | computation | Reference Data From Materials Project: {formula:YScS3,spaceGroup:Pbnm,id:mp-7792} |
| RD_071681850624_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_071702792681_000 | computation | Reference Data From Materials Project: {formula:Zn36Ga5Ni8,spaceGroup:P-43m,id:mp-30707} |
| RD_071706701092_000 | computation | Reference Data From Materials Project: {formula:YbK(PO3)4,spaceGroup:P2_1/c,id:mp-616490} |
| RD_071730067482_000 | computation | Reference Data From Materials Project: {formula:Cs2Ti(PO4)2,spaceGroup:Pmcn,id:mp-572361} |
| RD_071738483523_000 | computation | Reference Data From Materials Project: {formula:CaBiAu,spaceGroup:F-43m,id:mp-568398} |
| RD_071747255379_000 | computation | Reference Data From Materials Project: {formula:Li8SiO6,spaceGroup:P6_3cm,id:mp-28549} |
| RD_071748949238_000 | computation | Reference Data From Materials Project: {formula:YPd3,spaceGroup:Pm-3m,id:mp-559} |
| RD_071749250319_000 | computation | Reference Data From Materials Project: {formula:NaNb14O36,spaceGroup:Immm,id:mp-707376} |
| RD_071790534423_000 | computation | Reference Data From Materials Project: {formula:GaH7(NF2)2,spaceGroup:C2/m,id:mp-760697} |
| RD_071797948948_000 | computation | Reference Data From Materials Project: {formula:VPH5NO6,spaceGroup:Pb2_1a,id:mp-743872} |
| RD_071805237229_000 | computation | Reference Data From Materials Project: {formula:Li3VOF4,spaceGroup:P1,id:mp-849369} |
| RD_071807813640_000 | computation | Reference Data From Materials Project: {formula:LuTaOs2,spaceGroup:Fm-3m,id:mp-866127} |
| RD_071857440426_000 | computation | Reference Data From Materials Project: {formula:LiMgVO4,spaceGroup:Ccmm,id:mp-569876} |
| RD_071860144616_000 | computation | Reference Data From Materials Project: {formula:ZrHg,spaceGroup:P4/mmm,id:mp-2510} |
| RD_071874306712_000 | computation | Reference Data From Materials Project: {formula:Ba(Mo3S4)2,spaceGroup:P-1,id:mp-5716} |
| RD_071885183185_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-775470} |
| RD_071898973442_000 | computation | Reference Data From Materials Project: {formula:CsMgI3,spaceGroup:P6_3/mmc,id:mp-29751} |
| RD_071935790762_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlH6,spaceGroup:Fm-3m,id:mp-644092} |
| RD_072001080062_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_866098219931_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_866098219931_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_072005120569_000 | computation | Reference Data From Materials Project: {formula:Li3Er(NO3)6,spaceGroup:P2_1/c,id:mp-559129} |
| RD_072014705461_000 | computation | Reference Data From Materials Project: {formula:Mn3B7BrO13,spaceGroup:Pbc2_1,id:mp-579836} |
| RD_072032703428_000 | computation | Reference Data From Materials Project: {formula:Li2Co4OF8,spaceGroup:P-1,id:mp-765935} |
| RD_072091624066_000 | computation | Reference Data From Materials Project: {formula:NaSmSiO4,spaceGroup:I4/m,id:mp-17357} |
| RD_072095885575_000 | computation | Reference Data From Materials Project: {formula:Lu(HO)3,spaceGroup:R-3,id:mp-625468} |
| RD_072096216627_000 | computation | Reference Data From Materials Project: {formula:Fe7C3,spaceGroup:P6_3mc,id:mp-18257} |
| RD_072099604632_000 | computation | Reference Data From Materials Project: {formula:FeCN2,spaceGroup:P6_3/mmc,id:mp-567933} |
| RD_072102265309_000 | computation | Reference Data From Materials Project: {formula:Ba2NdBiO6,spaceGroup:C2/m,id:mp-546321} |
| RD_072112654930_000 | computation | Reference Data From Materials Project: {formula:NbRu,spaceGroup:Pm-3m,id:mp-11516} |
| RD_072145486070_000 | computation | Reference Data From Materials Project: {formula:Li2CuNiO4,spaceGroup:C2/c,id:mp-772597} |
| RD_072165939765_000 | computation | Reference Data From Materials Project: {formula:Li2CuNiO4,spaceGroup:P2/m,id:mp-771847} |
| RD_072190338751_000 | computation | Reference Data From Materials Project: {formula:SrBiB,spaceGroup:F-43m,id:mp-631552} |
| RD_072205492374_000 | computation | Reference Data From Materials Project: {formula:BaC2,spaceGroup:C2/c,id:mp-10293} |
| RD_072220319386_000 | computation | Reference Data From Materials Project: {formula:Li8ZrO6,spaceGroup:R-3,id:mp-755225} |
| RD_072222805864_000 | computation | Reference Data From Materials Project: {formula:Sr3Zr2O7,spaceGroup:I4/mmm,id:mp-27690} |
| RD_072226950460_000 | computation | Reference Data From Materials Project: {formula:La3SiAgSe7,spaceGroup:P6_3,id:mp-6485} |
| RD_072236776917_000 | computation | Mg in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_072239848158_000 | computation | Reference Data From Materials Project: {formula:Li2TiFeO4,spaceGroup:Cc,id:mp-769658} |
| RD_072255860914_000 | computation | FeTi in AFLOW crystal prototype A2B_oC24_63_acg_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_072274560192_000 | computation | Reference Data From Materials Project: {formula:TbS2,spaceGroup:Fd-3m,id:mp-10629} |
| RD_072278335171_000 | computation | Reference Data From Materials Project: {formula:YMg2,spaceGroup:P6_3/mmc,id:mp-11499} |
| RD_072279004191_000 | computation | Reference Data From Materials Project: {formula:RbAuSe,spaceGroup:Ccmm,id:mp-9731} |
| RD_072291191918_000 | computation | Reference Data From Materials Project: {formula:Ba3Er2Cu2PtO10,spaceGroup:C2/m,id:mp-8837} |
| RD_072311491959_000 | computation | Reference Data From Materials Project: {formula:Pr3TlC,spaceGroup:Pm-3m,id:mp-7166} |
| RD_072344436620_000 | computation | Reference Data From Materials Project: {formula:Be2CuRu,spaceGroup:Fm-3m,id:mp-865147} |
| RD_072367585606_000 | computation | Reference Data From Materials Project: {formula:Er6Te2Ru,spaceGroup:P-62m,id:mp-754673} |
| RD_072414120163_000 | computation | Reference Data From Materials Project: {formula:NaAlH4,spaceGroup:I4_1/a,id:mp-23704} |
| RD_072417374268_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_785875899151_000 and ClusterEnergyAndForces_6atom_Si__TE_785875899151_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_072426829225_000 | computation | Reference Data From Materials Project: {formula:Sn(CO2)2,spaceGroup:C2/c,id:mp-542769} |
| RD_072459871608_000 | computation | Reference Data From Materials Project: {formula:CeSi2Ir3,spaceGroup:P6/mmm,id:mp-571044} |
| RD_072461746800_000 | computation | Reference Data From Materials Project: {formula:Tm2TeO6,spaceGroup:P321,id:mp-772191} |
| RD_072476533580_000 | computation | Reference Data From Materials Project: {formula:LiNd2Al,spaceGroup:Fm-3m,id:mp-866017} |
| RD_072479211499_000 | computation | Reference Data From Materials Project: {formula:Na2Co2(B4O7)3,spaceGroup:C2/c,id:mp-704577} |
| RD_072485854625_000 | computation | Reference Data From Materials Project: {formula:Sc12I25,spaceGroup:P-1,id:mp-685088} |
| RD_072490833585_000 | computation | Reference Data From Materials Project: {formula:Sc(FeGe)6,spaceGroup:P6/mmm,id:mp-19739} |
| RD_072492018415_000 | computation | Reference Data From Materials Project: {formula:La2NiO4,spaceGroup:P4_2/ncm,id:mp-25711} |
| RD_072504032737_000 | computation | Reference Data From Materials Project: {formula:Na2Ge2O5,spaceGroup:P2_1/c,id:mp-772769} |
| RD_072519459811_000 | computation | Reference Data From Materials Project: {formula:LiLa8V8O32,spaceGroup:P1,id:mp-769499} |
| RD_072525890304_000 | computation | Reference Data From Materials Project: {formula:Li2Bi(PO4)2,spaceGroup:P3,id:mp-25802} |
| RD_072532858989_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:F-43m,id:mp-10695} |
| RD_072533800659_000 | computation | Reference Data From Materials Project: {formula:Fe2Sn,spaceGroup:P6_3/mmc,id:mp-510164} |
| RD_072568653185_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_054840254157_000 and ClusterEnergyAndForces_3atom_Si__TE_054840254157_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_072596336961_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:R3,id:mp-552941} |
| RD_072613774582_000 | computation | Reference Data From Materials Project: {formula:Na3NiO2,spaceGroup:P4_12_12,id:mp-777428} |
| RD_072631650225_000 | computation | Reference Data From Materials Project: {formula:Cr3PtN,spaceGroup:Pm-3m,id:mp-10374} |
| RD_072632409620_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764545} |
| RD_072684879332_000 | computation | Reference Data From Materials Project: {formula:PuB6,spaceGroup:Pm-3m,id:mp-505534} |
| RD_072700550911_000 | computation | Reference Data From Materials Project: {formula:KBi(PO3)4,spaceGroup:P2_1/c,id:mp-559020} |
| RD_072700806789_000 | computation | Reference Data From Materials Project: {formula:In3Bi7(Pb2S9)2,spaceGroup:P2_1/m,id:mp-651005} |
| RD_072727908061_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P2_1/c,id:mp-761398} |
| RD_072733395974_000 | computation | Reference Data From Materials Project: {formula:LiV2H4(OF5)2,spaceGroup:P1,id:mp-762382} |
| RD_072761315497_000 | computation | Reference Data From Materials Project: {formula:Sc4C3,spaceGroup:I-43d,id:mp-15661} |
| RD_072762970307_000 | computation | Reference Data From Materials Project: {formula:Li3VSiBO7,spaceGroup:P2_1/m,id:mp-771551} |
| RD_072773125205_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe2Sn3O16,spaceGroup:Cm,id:mp-778363} |
| RD_072794307366_000 | computation | Reference Data From Materials Project: {formula:InH5(NF)2,spaceGroup:P2_1/c,id:mp-733932} |
| RD_072801047546_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_072804711847_000 | computation | Reference Data From Materials Project: {formula:LiMnV(P2O7)2,spaceGroup:P1,id:mp-764615} |
| RD_072818451106_000 | computation | Reference Data From Materials Project: {formula:NaPPdS4,spaceGroup:I4/mcm,id:mp-559446} |
| RD_072848397859_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Fe3P6WO24,spaceGroup:P1,id:mp-770860} |
| RD_072850673028_000 | computation | Reference Data From Materials Project: {formula:Ta2Zn4O9,spaceGroup:P2_1/c,id:mp-778795} |
| RD_072856300185_000 | computation | Reference Data From Materials Project: {formula:MnZnIr2,spaceGroup:Fm-3m,id:mp-864985} |
| RD_072908934042_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_072910829847_000 | computation | Reference Data From Materials Project: {formula:Na5(WO3)7,spaceGroup:C2/m,id:mp-767812} |
| RD_072911241689_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3Ni(PO4)6,spaceGroup:R3,id:mp-764918} |
| RD_072939054143_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_312546223547_000 and ClusterEnergyAndForces_6atom_Si__TE_312546223547_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_072954706856_000 | computation | Reference Data From Materials Project: {formula:Ho2Sb2O7,spaceGroup:P3_121,id:mp-780448} |
| RD_072956755891_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_072962877664_000 | computation | Reference Data From Materials Project: {formula:Li8Fe3Sn(PO4)6,spaceGroup:R3,id:mp-775125} |
| RD_072973858930_000 | computation | Reference Data From Materials Project: {formula:Ta2Co,spaceGroup:I4/mcm,id:mp-574} |
| RD_072974715360_000 | computation | Reference Data From Materials Project: {formula:Ba9(NbN6)2,spaceGroup:P-1,id:mp-541765} |
| RD_072984954683_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P1,id:mp-850176} |
| RD_073028665099_000 | computation | Reference Data From Materials Project: {formula:LiNi4(PO4)3,spaceGroup:Pm,id:mp-868280} |
| RD_073032382970_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-781623} |
| RD_073033612882_000 | computation | Reference Data From Materials Project: {formula:LiMnGaF6,spaceGroup:P321,id:mp-558902} |
| RD_073033635918_000 | computation | Reference Data From Materials Project: {formula:NaZn2H3(SO4)2,spaceGroup:P-1,id:mp-24488} |
| RD_073046216823_000 | computation | Reference Data From Materials Project: {formula:Tl2WO4,spaceGroup:P-3m1,id:mp-19341} |
| RD_073050840251_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(OF)4,spaceGroup:C2/m,id:mp-766159} |
| RD_073051294911_000 | computation | Reference Data From Materials Project: {formula:LuTlRh2,spaceGroup:Fm-3m,id:mp-865438} |
| RD_073075963603_000 | computation | Reference Data From Materials Project: {formula:SnPSe3,spaceGroup:P2_1/c,id:mp-5706} |
| RD_073078228227_000 | computation | Reference Data From Materials Project: {formula:SNClO4,spaceGroup:P2_1/c,id:mp-672675} |
| RD_073085942997_000 | computation | OV in AFLOW crystal prototype A2B_mP12_14_2e_e (O2V binary oxide (R. Friedrich), ICSD #647610). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_073097958432_000 | computation | Reference Data From Materials Project: {formula:Na2LiP3H8O13,spaceGroup:P-1,id:mp-740710} |
| RD_073133324333_000 | computation | Reference Data From Materials Project: {formula:Nb2Cd2O7,spaceGroup:Fd-3m,id:mp-5472} |
| RD_073141371976_000 | computation | Reference Data From Materials Project: {formula:Li4VNi3O8,spaceGroup:R-3m,id:mp-770620} |
| RD_073145617437_000 | computation | Reference Data From Materials Project: {formula:Cs2NaUCl6,spaceGroup:Fm-3m,id:mp-23108} |
| RD_073157527961_000 | computation | Reference Data From Materials Project: {formula:Ba(IrO3)2,spaceGroup:R3,id:mp-674187} |
| RD_073158674645_000 | computation | Reference Data From Materials Project: {formula:EuTe,spaceGroup:Fm-3m,id:mp-542583} |
| RD_073174786297_000 | computation | Reference Data From Materials Project: {formula:Co,spaceGroup:Fm-3m,id:mp-102} |
| RD_073185079378_000 | computation | Reference Data From Materials Project: {formula:MgCdAu2,spaceGroup:Fm-3m,id:mp-865150} |
| RD_073206050287_000 | computation | Reference Data From Materials Project: {formula:CsYSeCl2O3,spaceGroup:P2_1/c,id:mp-555160} |
| RD_073244465351_000 | computation | Reference Data From Materials Project: {formula:Mg2FeO4,spaceGroup:Fd-3m,id:mp-771287} |
| RD_073271873887_000 | computation | Reference Data From Materials Project: {formula:CsAlO2,spaceGroup:Fd-3m,id:mp-14069} |
| RD_073289023177_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)3,spaceGroup:Pbcm,id:mp-779895} |
| RD_073297695861_000 | computation | Reference Data From Materials Project: {formula:Ac2ZnGe,spaceGroup:Fm-3m,id:mp-866018} |