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_434191623063_000 | computation | Reference Data From Materials Project: {formula:LaNb5O14,spaceGroup:Pbcm,id:mp-28155} |
| RD_434193913543_000 | computation | Reference Data From Materials Project: {formula:Tl2Te3,spaceGroup:Cc,id:mp-680731} |
| RD_434210957166_000 | computation | Reference Data From Materials Project: {formula:Zr,spaceGroup:P6_3/mmc,id:mp-131} |
| RD_434213271814_000 | computation | Reference Data From Materials Project: {formula:Mg2Ge,spaceGroup:Fd-3m,id:mp-250} |
| RD_434217343611_000 | computation | Reference Data From Materials Project: {formula:Li3Sn2(PO4)3,spaceGroup:P1,id:mp-758224} |
| RD_434231660078_000 | computation | Reference Data From Materials Project: {formula:PrTe2Se,spaceGroup:Cmcm,id:mp-30125} |
| RD_434255057074_000 | computation | Reference Data From Materials Project: {formula:ThB2Ru3,spaceGroup:P6/mmm,id:mp-3223} |
| RD_434267379392_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:P2_1,id:mp-32017} |
| RD_434269688981_000 | computation | Reference Data From Materials Project: {formula:Ti2Ni,spaceGroup:Fd-3m,id:mp-1808} |
| RD_434271963302_000 | computation | Reference Data From Materials Project: {formula:RbCeS2,spaceGroup:R-3m,id:mp-3535} |
| RD_434279077816_000 | computation | Reference Data From Materials Project: {formula:BaVOF4,spaceGroup:F2dd,id:mp-566751} |
| RD_434282381119_000 | computation | Reference Data From Materials Project: {formula:BaSbAu,spaceGroup:P6_3/mmc,id:mp-568895} |
| RD_434288629066_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_318255630935_000 and ClusterEnergyAndForces_4atom_Si__TE_318255630935_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_434289483795_000 | computation | Reference Data From Materials Project: {formula:TlCuHCO4,spaceGroup:P6_3/m,id:mp-733590} |
| RD_434292481976_000 | computation | Reference Data From Materials Project: {formula:Na6B4Sb2PO16,spaceGroup:Fd3,id:mp-780399} |
| RD_434312882568_000 | computation | Reference Data From Materials Project: {formula:Cs2KCo(CN)6,spaceGroup:P2_1/c,id:mp-505662} |
| RD_434336273361_000 | computation | Reference Data From Materials Project: {formula:Ho2(Ni5B2)3,spaceGroup:P2_1/c,id:mp-567285} |
| RD_434350284064_000 | computation | Reference Data From Materials Project: {formula:Be2CuIr,spaceGroup:Fm-3m,id:mp-867273} |
| RD_434357430459_000 | computation | Reference Data From Materials Project: {formula:Ti2BRh6,spaceGroup:Fm-3m,id:mp-571126} |
| RD_434367307584_000 | computation | Reference Data From Materials Project: {formula:YbZn,spaceGroup:Pm-3m,id:mp-1703} |
| RD_434367666379_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(BO3)3,spaceGroup:P2_1/c,id:mp-768798} |
| RD_434378025204_000 | computation | Reference Data From Materials Project: {formula:Ba(FeO2)2,spaceGroup:Pbnm,id:mp-578784} |
| RD_434398052172_000 | computation | Reference Data From Materials Project: {formula:TlB3O5,spaceGroup:P2_12_12_1,id:mp-29155} |
| RD_434406318452_000 | computation | Reference Data From Materials Project: {formula:Li2VSiO4,spaceGroup:Pc,id:mp-767229} |
| RD_434413798779_000 | computation | Reference Data From Materials Project: {formula:CeAlPd,spaceGroup:Pmnm,id:mp-641571} |
| RD_434446971178_000 | computation | Reference Data From Materials Project: {formula:Li2V(OF)2,spaceGroup:Imma,id:mp-764690} |
| RD_434451286784_000 | computation | Reference Data From Materials Project: {formula:Al2Te2Cl7,spaceGroup:P2_1/c,id:mp-540629} |
| RD_434452973566_000 | computation | Reference Data From Materials Project: {formula:TmMoO4F,spaceGroup:P2_1/c,id:mp-686905} |
| RD_434460025194_000 | computation | Reference Data From Materials Project: {formula:UF5,spaceGroup:I-42d,id:mp-1759} |
| RD_434481816291_000 | computation | Reference Data From Materials Project: {formula:BaLu2CoO5,spaceGroup:Pmcn,id:mp-24891} |
| RD_434493531361_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-775823} |
| RD_434501454549_000 | computation | Reference Data From Materials Project: {formula:Rb2Au3,spaceGroup:Immm,id:mp-11814} |
| RD_434506445668_000 | computation | Reference Data From Materials Project: {formula:Li17Sn4,spaceGroup:F-43m,id:mp-573471} |
| RD_434518888678_000 | computation | Reference Data From Materials Project: {formula:Li4UF8,spaceGroup:Pcmn,id:mp-14169} |
| RD_434520657116_000 | computation | Reference Data From Materials Project: {formula:Ti2CuS4,spaceGroup:Cc,id:mp-676377} |
| RD_434522456744_000 | computation | Reference Data From Materials Project: {formula:Ba4Sb2O9,spaceGroup:P6_3/mmc,id:mp-801028} |
| RD_434523572823_000 | computation | OSi in AFLOW crystal prototype A2B_tI12_122_d_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_434532628741_000 | computation | Reference Data From Materials Project: {formula:DyPd3,spaceGroup:Pm-3m,id:mp-797} |
| RD_434541898862_000 | computation | Reference Data From Materials Project: {formula:Na3Co(NO2)6,spaceGroup:R-3,id:mp-19310} |
| RD_434542685129_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:P2/c,id:mp-777448} |
| RD_434547907167_000 | computation | Reference Data From Materials Project: {formula:Er(BRh)4,spaceGroup:I4_1/acd,id:mp-14481} |
| RD_434556671229_000 | computation | Reference Data From Materials Project: {formula:Xe,spaceGroup:Fm-3m,id:mp-611517} |
| RD_434583955223_000 | computation | Reference Data From Materials Project: {formula:Ti3Tl3(PO4)5,spaceGroup:Pc2_1b,id:mp-554111} |
| RD_434585471443_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_434585730441_000 | computation | Reference Data From Materials Project: {formula:V(PO3)4,spaceGroup:C2/c,id:mp-32527} |
| RD_434589371356_000 | computation | Reference Data From Materials Project: {formula:TmAl3(BO3)4,spaceGroup:R32,id:mp-13516} |
| RD_434591582206_000 | computation | Reference Data From Materials Project: {formula:Y2Be2GeO7,spaceGroup:P-42_1m,id:mp-541040} |
| RD_434629345375_000 | computation | Reference Data From Materials Project: {formula:ZrSiPt,spaceGroup:F-43m,id:mp-961711} |
| RD_434639856850_000 | computation | Reference Data From Materials Project: {formula:Li2MnNbO4,spaceGroup:Imcm,id:mp-781697} |
| RD_434653442631_000 | computation | Reference Data From Materials Project: {formula:MnFe(PO4)2,spaceGroup:R3,id:mp-773672} |
| RD_434661529228_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:I-4m2,id:mp-775047} |
| RD_434665669339_000 | computation | Reference Data From Materials Project: {formula:HfSnRu2,spaceGroup:Fm-3m,id:mp-866219} |
| RD_434674663714_000 | computation | GaN 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_434705979412_000 | computation | Reference Data From Materials Project: {formula:Nb2CS2,spaceGroup:P-3m1,id:mp-5745} |
| RD_434708830771_000 | computation | Reference Data From Materials Project: {formula:Nd7(S2Cl3)3,spaceGroup:P2/c,id:mp-559337} |
| RD_434736626492_000 | computation | Reference Data From Materials Project: {formula:Ba3SmIr2O9,spaceGroup:P6_3/mmc,id:mp-540692} |
| RD_434738994124_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624400} |
| RD_434759829883_000 | computation | NiTi 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_434768492595_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:P2_1,id:mp-779348} |
| RD_434773823047_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3NiO8,spaceGroup:R3m,id:mp-771111} |
| RD_434774258853_000 | computation | Reference Data From Materials Project: {formula:RbSF5,spaceGroup:Pmcn,id:mp-28555} |
| RD_434806061262_000 | computation | Reference Data From Materials Project: {formula:Mg5Tl2,spaceGroup:Imcb,id:mp-570849} |
| RD_434808645520_000 | computation | Reference Data From Materials Project: {formula:Zr4N2O5,spaceGroup:I4cm,id:mp-758272} |
| RD_434809454775_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3V3(NiO8)2,spaceGroup:Cm,id:mp-771722} |
| RD_434824732620_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu(SeO3)3,spaceGroup:P-1,id:mp-17738} |
| RD_434826705850_000 | computation | Reference Data From Materials Project: {formula:Li3P7,spaceGroup:P2_12_12_1,id:mp-28336} |
| RD_434833272161_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:F-43m,id:mp-10695} |
| RD_434860926843_000 | computation | Reference Data From Materials Project: {formula:CaAl2,spaceGroup:Fd-3m,id:mp-2404} |
| RD_434886521880_000 | computation | Reference Data From Materials Project: {formula:U8Bi2O19,spaceGroup:P1,id:mp-677724} |
| RD_434898617578_000 | computation | Reference Data From Materials Project: {formula:Ti19Se20,spaceGroup:P-1,id:mp-32630} |
| RD_434910715034_000 | computation | Reference Data From Materials Project: {formula:BaC10,spaceGroup:Im3,id:mp-18027} |
| RD_434917603250_000 | computation | AlMn in AFLOW crystal prototype A19B4_cP138_200_efh2j2k2l_jk. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_434938963298_000 | computation | Reference Data From Materials Project: {formula:CrOF,spaceGroup:P2_1/c,id:mp-768039} |
| RD_434949232053_000 | computation | Reference Data From Materials Project: {formula:Na5Fe3F14,spaceGroup:P4_2/mnm,id:mp-554284} |
| RD_434952605970_000 | computation | Reference Data From Materials Project: {formula:ScIr2,spaceGroup:Fd-3m,id:mp-2263} |
| RD_434958816425_000 | computation | Reference Data From Materials Project: {formula:Ce7Ru3,spaceGroup:P6_3mc,id:mp-31164} |
| RD_434987627363_000 | computation | Reference Data From Materials Project: {formula:LaB2Ru3,spaceGroup:P6/mmm,id:mp-29723} |
| RD_434991503251_000 | computation | Reference Data From Materials Project: {formula:K2CoP4(HO2)8,spaceGroup:Pnma,id:mp-763754} |
| RD_435043554271_000 | computation | Reference Data From Materials Project: {formula:Ga2CuO4,spaceGroup:Fd-3m,id:mp-753397} |
| RD_435050616577_000 | computation | Reference Data From Materials Project: {formula:Sr3MgIrO6,spaceGroup:R-3c,id:mp-9454} |
| RD_435060720883_000 | computation | Reference Data From Materials Project: {formula:ZnNi3Sb2,spaceGroup:P-3m1,id:mp-11620} |
| RD_435081996889_000 | computation | Reference Data From Materials Project: {formula:SmNi2,spaceGroup:Fd-3m,id:mp-1402} |
| RD_435087656993_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:F-43m,id:mp-13034} |
| RD_435095771227_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:Pmcn,id:mp-780202} |
| RD_435120884424_000 | computation | Reference Data From Materials Project: {formula:AuCClO,spaceGroup:Ccmm,id:mp-561703} |
| RD_435157455664_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:Cmcm,id:mp-21210} |
| RD_435158936738_000 | computation | Reference Data From Materials Project: {formula:Sr5Nb4O15,spaceGroup:P-3c1,id:mp-761057} |
| RD_435159028571_000 | computation | Reference Data From Materials Project: {formula:LuGaRh2,spaceGroup:Fm-3m,id:mp-865609} |
| RD_435190506858_000 | computation | Reference Data From Materials Project: {formula:In2Sn2O7,spaceGroup:Fd-3m,id:mp-755027} |
| RD_435191303767_000 | computation | Reference Data From Materials Project: {formula:K2TeH6SeO10,spaceGroup:C2/c,id:mp-723043} |
| RD_435197036723_000 | computation | Reference Data From Materials Project: {formula:In7Br9,spaceGroup:Pa3,id:mp-28988} |
| RD_435198820540_000 | computation | Reference Data From Materials Project: {formula:Ho3Se3N,spaceGroup:C2/c,id:mp-607806} |
| RD_435219290402_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_012145691556_000 and ClusterEnergyAndForces_6atom_Si__TE_012145691556_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_435233095632_000 | computation | Reference Data From Materials Project: {formula:Er(HO)3,spaceGroup:P6_3/m,id:mp-24645} |
| RD_435264492245_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:C2,id:mp-31632} |
| RD_435270952950_000 | computation | Reference Data From Materials Project: {formula:LuVO4,spaceGroup:I4_1/a,id:mp-19295} |
| RD_435272651085_000 | computation | Reference Data From Materials Project: {formula:TmGa3,spaceGroup:Pm-3m,id:mp-1603} |
| RD_435285406977_000 | computation | Reference Data From Materials Project: {formula:HfMgPd2,spaceGroup:Fm-3m,id:mp-865049} |
| RD_435292628474_000 | computation | Reference Data From Materials Project: {formula:TaAlCo2,spaceGroup:Fm-3m,id:mp-3340} |
| RD_435306202771_000 | computation | Reference Data From Materials Project: {formula:Li3Sb(PO4)2,spaceGroup:P2_1/m,id:mp-774714} |
| RD_435315822024_000 | computation | Reference Data From Materials Project: {formula:Pr5Al2Ru3,spaceGroup:I2_13,id:mp-861986} |
| RD_435322690825_000 | computation | Reference Data From Materials Project: {formula:U2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-10130} |
| RD_435337413586_000 | computation | MgNd 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_435351771273_000 | computation | Reference Data From Materials Project: {formula:Nb3Pt,spaceGroup:Pm-3n,id:mp-2663} |
| RD_435363309973_000 | computation | Reference Data From Materials Project: {formula:ErP2H7O10,spaceGroup:Pbnn,id:mp-707202} |
| RD_435403911037_000 | computation | FeNi 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_435411009513_000 | computation | Reference Data From Materials Project: {formula:Ga2(WO4)3,spaceGroup:Pnca,id:mp-772686} |
| RD_435419190678_000 | computation | Reference Data From Materials Project: {formula:Li3MnF6,spaceGroup:P2_1/c,id:mp-764288} |
| RD_435433314844_000 | computation | Reference Data From Materials Project: {formula:Na2FeO4,spaceGroup:Pnnm,id:mp-775050} |
| RD_435447833802_000 | computation | Reference Data From Materials Project: {formula:Li3NbV4O8,spaceGroup:C2/m,id:mp-775058} |
| RD_435451072270_000 | computation | Reference Data From Materials Project: {formula:BaAu2,spaceGroup:P6/mmm,id:mp-30363} |
| RD_435462909477_000 | computation | Reference Data From Materials Project: {formula:Mg(BiO3)2,spaceGroup:P4_2/mnm,id:mp-28447} |
| RD_435469437185_000 | computation | Reference Data From Materials Project: {formula:SmB2Ru3,spaceGroup:P6/mmm,id:mp-3467} |
| RD_435509403547_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P(CO4)4,spaceGroup:C2/c,id:mp-776863} |
| RD_435527494486_000 | computation | Reference Data From Materials Project: {formula:Li6VF8,spaceGroup:Fm-3m,id:mp-765804} |
| RD_435539603406_000 | computation | Reference Data From Materials Project: {formula:P4N3Cl11,spaceGroup:P2/c,id:mp-570583} |
| RD_435545788061_000 | computation | Reference Data From Materials Project: {formula:NbAgO3,spaceGroup:Pbcm,id:mp-5537} |
| RD_435557325067_000 | computation | Reference Data From Materials Project: {formula:Li6Mn(FeO3)2,spaceGroup:C2/m,id:mp-764386} |
| RD_435564743279_000 | computation | Reference Data From Materials Project: {formula:H8Pt(NCl3)2,spaceGroup:Fm-3m,id:mp-24227} |
| RD_435566629397_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(SiO3)3,spaceGroup:P3_2,id:mp-868262} |
| RD_435570019647_000 | computation | Reference Data From Materials Project: {formula:ScGaPt2,spaceGroup:Fm-3m,id:mp-867923} |
| RD_435576859702_000 | computation | Reference Data From Materials Project: {formula:KEr3F10,spaceGroup:Fm-3m,id:mp-18451} |
| RD_435589539710_000 | computation | Reference Data From Materials Project: {formula:Rb3Cu5O4,spaceGroup:P2_1/c,id:mp-8198} |
| RD_435600272560_000 | computation | Reference Data From Materials Project: {formula:Ag33(PbO3)14,spaceGroup:P-1,id:mp-674968} |
| RD_435608978466_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:Cmmm,id:mp-764226} |
| RD_435610234317_000 | computation | Reference Data From Materials Project: {formula:UNiAs2,spaceGroup:P4/nmm,id:mp-22159} |
| RD_435614523492_000 | computation | Reference Data From Materials Project: {formula:Na(RhO2)2,spaceGroup:Pmnb,id:mp-542675} |
| RD_435619934701_000 | computation | Reference Data From Materials Project: {formula:La3PbC,spaceGroup:Pm-3m,id:mp-10611} |
| RD_435646212010_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:Cm2m,id:mp-780129} |
| RD_435680046943_000 | computation | CoV in AFLOW crystal prototype A3B_oC48_63_cfgh_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_435680783426_000 | computation | Reference Data From Materials Project: {formula:Ho2InAg,spaceGroup:Fm-3m,id:mp-865297} |
| RD_435688370333_000 | computation | Reference Data From Materials Project: {formula:Al2P2H8C2NO8F,spaceGroup:P2_1/c,id:mp-708964} |
| RD_435691749981_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Zr1, ICSD #56696). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_435692496135_000 | computation | Reference Data From Materials Project: {formula:Li4NbCo3O8,spaceGroup:R-3m,id:mp-771414} |
| RD_435693832181_000 | computation | OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_435701448692_000 | computation | Reference Data From Materials Project: {formula:PaGaTc2,spaceGroup:Fm-3m,id:mp-861980} |
| RD_435770245606_000 | computation | Reference Data From Materials Project: {formula:Fe7S8,spaceGroup:P3_1,id:mp-21688} |
| RD_435788381039_000 | computation | Reference Data From Materials Project: {formula:GdAl3Pd2,spaceGroup:P6/mmm,id:mp-22505} |
| RD_435816547512_000 | computation | Reference Data From Materials Project: {formula:CaPS3,spaceGroup:P2_1/c,id:mp-9789} |
| RD_435826344640_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)3,spaceGroup:Pbcm,id:mp-763379} |
| RD_435838861362_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_5,id:mp-851063} |
| RD_435854479332_000 | computation | Reference Data From Materials Project: {formula:GaNi3,spaceGroup:Pm-3m,id:mp-815} |
| RD_435857334718_000 | computation | Reference Data From Materials Project: {formula:DyAlNi,spaceGroup:P-62m,id:mp-3053} |
| RD_435857834148_000 | computation | Reference Data From Materials Project: {formula:K3GeS3,spaceGroup:C2/m,id:mp-14434} |
| RD_435888375302_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:C2/m,id:mp-780121} |
| RD_435889913232_000 | computation | Reference Data From Materials Project: {formula:K2Cd(NO2)4,spaceGroup:Pcmn,id:mp-560982} |
| RD_435905941018_000 | computation | Reference Data From Materials Project: {formula:Rb2Sc(NO3)5,spaceGroup:P3_121,id:mp-679927} |
| RD_435931733518_000 | computation | Reference Data From Materials Project: {formula:PaCo3,spaceGroup:Pm-3m,id:mp-864655} |
| RD_435935950518_000 | computation | Reference Data From Materials Project: {formula:Al17(SiPd2)4,spaceGroup:I4_1/a,id:mp-18663} |
| RD_435939937539_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680092} |
| RD_435948614213_000 | computation | Reference Data From Materials Project: {formula:Cr3Ga4,spaceGroup:C2/m,id:mp-18654} |
| RD_435963041817_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_191492800689_000 and ClusterEnergyAndForces_5atom_Si__TE_191492800689_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_435972800667_000 | computation | Reference Data From Materials Project: {formula:CrPO5,spaceGroup:P-1,id:mp-540293} |
| RD_435972806831_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_435979326003_000 | computation | Cs 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': 0} |
| RD_435985072612_000 | computation | Reference Data From Materials Project: {formula:TbCu5,spaceGroup:P6/mmm,id:mp-11363} |
| RD_436011093730_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P622,id:mp-554498} |
| RD_436024386336_000 | computation | Reference Data From Materials Project: {formula:TiTl2W,spaceGroup:Fm-3m,id:mp-631374} |
| RD_436034175497_000 | computation | Reference Data From Materials Project: {formula:BPd2,spaceGroup:Pmnn,id:mp-7424} |
| RD_436042462032_000 | computation | Reference Data From Materials Project: {formula:Rb2Cd2(SO4)3,spaceGroup:P2_13,id:mp-6623} |
| RD_436060665575_000 | computation | Reference Data From Materials Project: {formula:Na2Mo2O7,spaceGroup:Ccme,id:mp-25774} |
| RD_436061234835_000 | computation | Reference Data From Materials Project: {formula:Ca(PrTe2)2,spaceGroup:I-42d,id:mp-37520} |
| RD_436062730566_000 | computation | Reference Data From Materials Project: {formula:Sc3Co2Ge3,spaceGroup:Cmcm,id:mp-31191} |
| RD_436091467634_000 | computation | Reference Data From Materials Project: {formula:Mn15O32,spaceGroup:C2/m,id:mp-868759} |
| RD_436108764607_000 | computation | Reference Data From Materials Project: {formula:PmInNi2,spaceGroup:Fm-3m,id:mp-862922} |
| RD_436111763427_000 | computation | Reference Data From Materials Project: {formula:BaLa(BiS3)2,spaceGroup:P2_1/c,id:mp-555699} |
| RD_436127847868_000 | computation | Reference Data From Materials Project: {formula:Sr2SbAu,spaceGroup:Fm-3m,id:mp-867168} |
| RD_436135738354_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P-1,id:mp-772102} |
| RD_436146737304_000 | computation | Reference Data From Materials Project: {formula:TlReO4,spaceGroup:P2_1/c,id:mp-28808} |
| RD_436166323735_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:P6_3/mmc,id:mp-867202} |
| RD_436176411281_000 | computation | Reference Data From Materials Project: {formula:Tl(WO3)6,spaceGroup:P6/mmm,id:mp-33436} |
| RD_436185172764_000 | computation | Reference Data From Materials Project: {formula:Pr3NF6,spaceGroup:P1,id:mp-33319} |
| RD_436199387303_000 | computation | AlO 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': 0} |
| RD_436201381740_000 | computation | Reference Data From Materials Project: {formula:ErVO4,spaceGroup:I4_1/amd,id:mp-18960} |
| RD_436221013674_000 | computation | Reference Data From Materials Project: {formula:Dy3(AlNi3)2,spaceGroup:Im-3m,id:mp-16807} |
| RD_436234325666_000 | computation | Reference Data From Materials Project: {formula:Tc3Ni,spaceGroup:P6_3/mmc,id:mp-867357} |
| RD_436244803959_000 | computation | Reference Data From Materials Project: {formula:Li2MnCoO4,spaceGroup:C2/c,id:mp-765552} |
| RD_436286830051_000 | computation | Reference Data From Materials Project: {formula:BaGd2Mn2O7,spaceGroup:P4_2/mnm,id:mp-580562} |
| RD_436295037979_000 | computation | Reference Data From Materials Project: {formula:Ti3Au,spaceGroup:Pm-3n,id:mp-1786} |
| RD_436317451694_000 | computation | Reference Data From Materials Project: {formula:Bi3IO4,spaceGroup:Pnan,id:mp-772910} |
| RD_436320110028_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764108} |
| RD_436344133388_000 | computation | AlNi in AFLOW crystal prototype A4B3_cI112_230_af_g (Ga4Ni3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_436350482802_000 | computation | Reference Data From Materials Project: {formula:Er2SiO5,spaceGroup:C2/c,id:mp-555983} |
| RD_436390332936_000 | computation | Reference Data From Materials Project: {formula:OsPbO3,spaceGroup:Fd-3m,id:mp-680932} |
| RD_436396173766_000 | computation | Reference Data From Materials Project: {formula:Lu6Ni2Sn,spaceGroup:Immm,id:mp-30771} |
| RD_436397563531_000 | computation | Reference Data From Materials Project: {formula:EuPaO4,spaceGroup:I4_1/amd,id:mp-676409} |
| RD_436402795040_000 | computation | Reference Data From Materials Project: {formula:AgRuO3,spaceGroup:Fd-3m,id:mp-776168} |
| RD_436407701073_000 | computation | Reference Data From Materials Project: {formula:PrInAg2,spaceGroup:Fm-3m,id:mp-570683} |
| RD_436411216479_000 | computation | Reference Data From Materials Project: {formula:VZnHPbO5,spaceGroup:Pnma,id:mp-745150} |
| RD_436429116809_000 | computation | OSi in AFLOW crystal prototype A2B_oC24_20_abc_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_436434405122_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:Pm,id:mp-779316} |
| RD_436475813776_000 | computation | Reference Data From Materials Project: {formula:Te2Ru,spaceGroup:Pmnn,id:mp-267} |
| RD_436482774007_000 | computation | Reference Data From Materials Project: {formula:ZrSiPt,spaceGroup:F-43m,id:mp-961711} |
| RD_436490338422_000 | computation | Reference Data From Materials Project: {formula:Mg13Au41,spaceGroup:P6_3/mcm,id:mp-30407} |
| RD_436495792772_000 | computation | Reference Data From Materials Project: {formula:Eu2Te4O11,spaceGroup:C2/c,id:mp-31247} |
| RD_436499643861_000 | computation | MgY in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_436510302919_000 | computation | PdTi in AFLOW crystal prototype AB_oP4_51_e_f (beta'-AuCd). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_436564227771_000 | computation | Reference Data From Materials Project: {formula:Cu2S,spaceGroup:P6_3/mmc,id:mp-850055} |
| RD_436573163130_000 | computation | Reference Data From Materials Project: {formula:K2YHf(PO4)3,spaceGroup:P1,id:mp-532704} |
| RD_436600026989_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-849549} |
| RD_436605646387_000 | computation | Reference Data From Materials Project: {formula:KCe2CuSe6,spaceGroup:Fddd,id:mp-669330} |
| RD_436611793479_000 | computation | Reference Data From Materials Project: {formula:NdN,spaceGroup:Fm-3m,id:mp-2599} |
| RD_436625613101_000 | computation | Reference Data From Materials Project: {formula:LaMo5O8,spaceGroup:P2_1/c,id:mp-505584} |
| RD_436641825587_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_436643685370_000 | computation | Reference Data From Materials Project: {formula:MnZn3,spaceGroup:Pm-3m,id:mp-11504} |
| RD_436687524194_000 | computation | Reference Data From Materials Project: {formula:VH10N2(OF2)2,spaceGroup:P2_1/c,id:mp-565334} |
| RD_436703584037_000 | computation | Reference Data From Materials Project: {formula:Li6Cr(BO3)3,spaceGroup:P2_1/c,id:mp-772644} |
| RD_436713537685_000 | computation | Reference Data From Materials Project: {formula:ErPd,spaceGroup:Pm-3m,id:mp-851} |
| RD_436731482580_000 | computation | Reference Data From Materials Project: {formula:Co(BW)3,spaceGroup:Cmcm,id:mp-27768} |
| RD_436740772280_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:Ccm2_1,id:mp-625054} |
| RD_436749883342_000 | computation | Reference Data From Materials Project: {formula:InPd2,spaceGroup:Pmnb,id:mp-22646} |
| RD_436831073026_000 | computation | Reference Data From Materials Project: {formula:Li4CuF7,spaceGroup:F-43m,id:mp-759877} |
| RD_436834028844_000 | computation | Reference Data From Materials Project: {formula:LiHo2Ru,spaceGroup:Fm-3m,id:mp-865959} |
| RD_436852357437_000 | computation | Reference Data From Materials Project: {formula:ZrCo3B2,spaceGroup:R-3m,id:mp-618324} |
| RD_436853788231_000 | computation | OSi in AFLOW crystal prototype A2B_cP12_205_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_436906744292_000 | computation | Reference Data From Materials Project: {formula:ZnSnF6,spaceGroup:R-3,id:mp-13903} |
| RD_436907070929_000 | computation | Reference Data From Materials Project: {formula:BaH6F8,spaceGroup:P-62c,id:mp-557810} |
| RD_436909680747_000 | computation | Reference Data From Materials Project: {formula:Na2USiO6,spaceGroup:I4_1/acd,id:mp-560004} |
| RD_436919879057_000 | computation | Reference Data From Materials Project: {formula:Ca3YMn3B4O15,spaceGroup:Pm,id:mp-743608} |
| RD_436921213171_000 | computation | Reference Data From Materials Project: {formula:PmMgHg2,spaceGroup:Fm-3m,id:mp-862938} |
| RD_436925760373_000 | computation | Reference Data From Materials Project: {formula:Ag2CN2,spaceGroup:P2_1/c,id:mp-574486} |
| RD_436962331821_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P2_1,id:mp-851038} |
| RD_437004672204_000 | computation | Reference Data From Materials Project: {formula:LiCr2P5O16,spaceGroup:Pc,id:mp-778625} |
| RD_437046686186_000 | computation | Reference Data From Materials Project: {formula:As3Pb5ClO9,spaceGroup:P6_3,id:mp-649619} |
| RD_437060501504_000 | computation | Reference Data From Materials Project: {formula:Co(AsO3)2,spaceGroup:P-31m,id:mp-19292} |
| RD_437060993634_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Fe(BO3)6,spaceGroup:Pm,id:mp-779844} |
| RD_437064676986_000 | computation | Reference Data From Materials Project: {formula:Li27As10,spaceGroup:C2/m,id:mp-676620} |
| RD_437065114538_000 | computation | Reference Data From Materials Project: {formula:Sr(BiPd)2,spaceGroup:P2_1/m,id:mp-567114} |
| RD_437111835433_000 | computation | Reference Data From Materials Project: {formula:CeP2O7,spaceGroup:Pa3,id:mp-22524} |
| RD_437129112110_000 | computation | Reference Data From Materials Project: {formula:YbHoRh2,spaceGroup:Fm-3m,id:mp-865783} |
| RD_437150836424_000 | computation | Reference Data From Materials Project: {formula:PmMgRh2,spaceGroup:Fm-3m,id:mp-862941} |
| RD_437160978272_000 | computation | Reference Data From Materials Project: {formula:PaGaCu2,spaceGroup:Fm-3m,id:mp-861971} |
| RD_437161095782_000 | computation | Reference Data From Materials Project: {formula:Pr(FeSi)2,spaceGroup:I4/mmm,id:mp-5627} |
| RD_437173591131_000 | computation | Reference Data From Materials Project: {formula:LaP5,spaceGroup:P2_1/m,id:mp-645421} |
| RD_437189300525_000 | computation | Reference Data From Materials Project: {formula:Yb3DySb3,spaceGroup:P2_13,id:mp-675142} |
| RD_437189997285_000 | computation | Reference Data From Materials Project: {formula:SrHIO,spaceGroup:Pnma,id:mp-643385} |
| RD_437200511133_000 | computation | Reference Data From Materials Project: {formula:Ca6Si3H2O13,spaceGroup:P-1,id:mp-554539} |
| RD_437212442193_000 | computation | Reference Data From Materials Project: {formula:V2Sn(PO4)3,spaceGroup:R-3c,id:mp-853198} |
| RD_437214009944_000 | computation | Reference Data From Materials Project: {formula:CrGeTe3,spaceGroup:R-3,id:mp-541449} |
| RD_437222241707_000 | computation | Reference Data From Materials Project: {formula:CuMoO4,spaceGroup:P-1,id:mp-565771} |
| RD_437247457500_000 | computation | Reference Data From Materials Project: {formula:Li3VF6,spaceGroup:P-31m,id:mp-765499} |
| RD_437247500148_000 | computation | Reference Data From Materials Project: {formula:CoReGe2,spaceGroup:F-43m,id:mp-631310} |
| RD_437252668230_000 | computation | Reference Data From Materials Project: {formula:Li2PrO3,spaceGroup:Cmmm,id:mp-5446} |
| RD_437255017504_000 | computation | Reference Data From Materials Project: {formula:U2InCo2,spaceGroup:P4/mbm,id:mp-20030} |
| RD_437264453846_000 | computation | Reference Data From Materials Project: {formula:Tm2RuIr,spaceGroup:Fm-3m,id:mp-865381} |
| RD_437270206243_000 | computation | Reference Data From Materials Project: {formula:YbBiPd,spaceGroup:F-43m,id:mp-30466} |
| RD_437291060851_000 | computation | Reference Data From Materials Project: {formula:TiOs,spaceGroup:Pm-3m,id:mp-291} |
| RD_437303433887_000 | computation | Reference Data From Materials Project: {formula:GdSb,spaceGroup:Fm-3m,id:mp-510403} |
| RD_437308276023_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-766064} |
| RD_437320285523_000 | computation | Na 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_437334445098_000 | computation | Reference Data From Materials Project: {formula:NaLi3SiO4,spaceGroup:I4_1/a,id:mp-559904} |
| RD_437334481376_000 | computation | Reference Data From Materials Project: {formula:Li5BO4,spaceGroup:Pbca,id:mp-768967} |
| RD_437336987942_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ta3O10,spaceGroup:I-4m2,id:mp-774479} |
| RD_437340012351_000 | computation | AlTi in AFLOW crystal prototype AB3_cF16_225_a_bc (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_437352709555_000 | computation | Reference Data From Materials Project: {formula:Nd3InC,spaceGroup:Pm-3m,id:mp-20385} |
| RD_437376143730_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3NO14,spaceGroup:P1,id:mp-695020} |
| RD_437381873352_000 | computation | Reference Data From Materials Project: {formula:LuSnPd2,spaceGroup:Fm-3m,id:mp-5181} |
| RD_437386414898_000 | computation | Reference Data From Materials Project: {formula:Sb3C2N(OF8)2,spaceGroup:P2_1/c,id:mp-566334} |
| RD_437401250386_000 | computation | Reference Data From Materials Project: {formula:K3Nd(Si2O5)3,spaceGroup:Pmcb,id:mp-6453} |
| RD_437405830318_000 | computation | Reference Data From Materials Project: {formula:CsVGa(PO5)2,spaceGroup:P2_1/c,id:mp-863295} |
| RD_437428780874_000 | computation | Reference Data From Materials Project: {formula:LiSc2Ru,spaceGroup:Fm-3m,id:mp-865795} |
| RD_437444829648_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P2_1/c,id:mp-761019} |
| RD_437457644489_000 | computation | Reference Data From Materials Project: {formula:BaNa6O4,spaceGroup:I-43m,id:mp-779453} |
| RD_437457758057_000 | computation | Reference Data From Materials Project: {formula:MnSbSe2Br,spaceGroup:Pmcb,id:mp-655834} |
| RD_437470218828_000 | computation | Reference Data From Materials Project: {formula:NaGdO2,spaceGroup:I4_1/amd,id:mp-5088} |
| RD_437471323490_000 | computation | Reference Data From Materials Project: {formula:Li4Fe7(OF7)2,spaceGroup:P1,id:mp-764476} |
| RD_437482950635_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pmmn,id:mp-626113} |
| RD_437499308698_000 | computation | Reference Data From Materials Project: {formula:Pr2NiO4,spaceGroup:Ccme,id:mp-19434} |
| RD_437531806395_000 | computation | Reference Data From Materials Project: {formula:NaMnO2,spaceGroup:C2/m,id:mp-775113} |
| RD_437540251074_000 | computation | Reference Data From Materials Project: {formula:Ta(ICl)2,spaceGroup:Immm,id:mp-28683} |
| RD_437551136237_000 | computation | Reference Data From Materials Project: {formula:BiBr,spaceGroup:C2/m,id:mp-568758} |
| RD_437554598405_000 | computation | Reference Data From Materials Project: {formula:Cu3P,spaceGroup:P-3m1,id:mp-7540} |
| RD_437560511581_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-849259} |
| RD_437564086905_000 | computation | Reference Data From Materials Project: {formula:Cu3P8(S2Cl)3,spaceGroup:Pnam,id:mp-559558} |
| RD_437574288710_000 | computation | B in AFLOW crystal prototype A_hR12_166_2h (alpha-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_437620231047_000 | computation | Reference Data From Materials Project: {formula:Zr2Ga3,spaceGroup:F2dd,id:mp-30686} |
| RD_437627598203_000 | computation | Reference Data From Materials Project: {formula:AlH4NF4,spaceGroup:P4_2/mbc,id:mp-696815} |
| RD_437637900729_000 | computation | Reference Data From Materials Project: {formula:Ag2O,spaceGroup:P1,id:mp-38238} |
| RD_437662940666_000 | computation | Reference Data From Materials Project: {formula:HoCu5,spaceGroup:P6/mmm,id:mp-30585} |
| RD_437665264408_000 | computation | Reference Data From Materials Project: {formula:Cu6As4S9,spaceGroup:P1,id:mp-28717} |
| RD_437675026296_000 | computation | Reference Data From Materials Project: {formula:CeIn5Rh,spaceGroup:P4/mmm,id:mp-20294} |
| RD_437678377871_000 | computation | Reference Data From Materials Project: {formula:CrCo5O12,spaceGroup:C2/m,id:mp-773306} |
| RD_437692681772_000 | computation | Reference Data From Materials Project: {formula:Li3FeNi3O8,spaceGroup:R-3m,id:mp-771983} |
| RD_437695623858_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:I-42m,id:mp-545760} |
| RD_437696832729_000 | computation | Reference Data From Materials Project: {formula:LiCu2P3O10,spaceGroup:P2_1/m,id:mp-26531} |
| RD_437732942788_000 | computation | Reference Data From Materials Project: {formula:La3MnGaS7,spaceGroup:P6_3,id:mp-504891} |
| RD_437737136043_000 | computation | Reference Data From Materials Project: {formula:Ca2ZnGe2O7,spaceGroup:P-42_1m,id:mp-18596} |
| RD_437745405918_000 | computation | Reference Data From Materials Project: {formula:Sr4Ta2O9,spaceGroup:P-3c1,id:mp-769268} |
| RD_437749399185_000 | computation | Reference Data From Materials Project: {formula:Sr2HfO4,spaceGroup:Pbam,id:mp-752537} |
| RD_437754109386_000 | computation | Reference Data From Materials Project: {formula:LaBr3,spaceGroup:P6_3/m,id:mp-23263} |
| RD_437760591662_000 | computation | Reference Data From Materials Project: {formula:H11NF8,spaceGroup:P2_1/c,id:mp-28125} |
| RD_437769861614_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_437773589873_000 | computation | Reference Data From Materials Project: {formula:AcH2,spaceGroup:Fm-3m,id:mp-24147} |
| RD_437774366294_000 | computation | Reference Data From Materials Project: {formula:LiCu2F6,spaceGroup:P2_1/c,id:mp-863372} |
| RD_437776489911_000 | computation | Unstable stacking energy (gamma_us) fcc Ni at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_437782289253_000 | computation | Reference Data From Materials Project: {formula:LiNiF3,spaceGroup:R-3,id:mp-764362} |
| RD_437825793499_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:C222_1,id:mp-684093} |
| RD_437849558803_000 | computation | Reference Data From Materials Project: {formula:Ce3SiCuSe7,spaceGroup:P6_3,id:mp-571472} |
| RD_437882613696_000 | computation | Reference Data From Materials Project: {formula:NbS,spaceGroup:P6_3/mmc,id:mp-647} |
| RD_437909593460_000 | computation | Reference Data From Materials Project: {formula:Zr2Mo(PO6)2,spaceGroup:Pbna,id:mp-19546} |
| RD_437927812733_000 | computation | Reference Data From Materials Project: {formula:KRbO,spaceGroup:I4/mmm,id:mp-756889} |
| RD_437944281556_000 | computation | Reference Data From Materials Project: {formula:H(WO3)2,spaceGroup:Imm2,id:mp-690112} |
| RD_437953419399_000 | computation | Reference Data From Materials Project: {formula:Li15Si4,spaceGroup:I-43d,id:mp-569849} |
| RD_437965990857_000 | computation | Reference Data From Materials Project: {formula:LiVSi4(HO6)2,spaceGroup:P-1,id:mp-764331} |
| RD_437974060219_000 | computation | Reference Data From Materials Project: {formula:Na2CdCl4,spaceGroup:Pmcb,id:mp-28658} |
| RD_437999416974_000 | computation | Reference Data From Materials Project: {formula:GdLuO3,spaceGroup:Pnma,id:mp-756424} |
| RD_438003481559_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-772460} |
| RD_438043518206_000 | computation | Reference Data From Materials Project: {formula:V(MoS2)2,spaceGroup:P1,id:mp-685874} |
| RD_438049262178_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-766647} |
| RD_438075786861_000 | computation | Reference Data From Materials Project: {formula:Ti3Ir,spaceGroup:Pm-3n,id:mp-544} |
| RD_438077396506_000 | computation | Reference Data From Materials Project: {formula:CuH12C3SN6O7,spaceGroup:Pbcn,id:mp-774723} |
| RD_438079912768_000 | computation | Reference Data From Materials Project: {formula:La2SnSb4,spaceGroup:P2_1/c,id:mp-675535} |
| RD_438090357670_000 | computation | Reference Data From Materials Project: {formula:TbGe,spaceGroup:Cmcm,id:mp-1405} |
| RD_438097288376_000 | computation | Reference Data From Materials Project: {formula:Ca4Nb2O9,spaceGroup:P-1,id:mp-531051} |
| RD_438118188581_000 | computation | Reference Data From Materials Project: {formula:LiLa2SbO6,spaceGroup:P2_1/c,id:mp-6674} |
| RD_438123329971_000 | computation | Reference Data From Materials Project: {formula:Zr2Cr4Si5,spaceGroup:Imcb,id:mp-31125} |
| RD_438133117829_000 | computation | Reference Data From Materials Project: {formula:K3InP2,spaceGroup:Imcb,id:mp-20256} |
| RD_438162348033_000 | computation | Reference Data From Materials Project: {formula:RbLaO2,spaceGroup:R-3m,id:mp-7972} |
| RD_438174762171_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5Ni3O16,spaceGroup:Cm,id:mp-771734} |
| RD_438178216547_000 | computation | Reference Data From Materials Project: {formula:Ac2AgIr,spaceGroup:Fm-3m,id:mp-861724} |
| RD_438196675260_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764798} |
| RD_438204141118_000 | computation | Reference Data From Materials Project: {formula:V3Sn,spaceGroup:P6_3/mmc,id:mp-22211} |
| RD_438233321482_000 | computation | Reference Data From Materials Project: {formula:PrGeBO5,spaceGroup:P3_1,id:mp-10080} |
| RD_438238537114_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:Pmnm,id:mp-25620} |
| RD_438242989024_000 | computation | Reference Data From Materials Project: {formula:ZnNiSb,spaceGroup:F-43m,id:mp-11621} |
| RD_438252479733_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P-1,id:mp-540475} |
| RD_438255659223_000 | computation | Reference Data From Materials Project: {formula:CaIn4Rh,spaceGroup:Pmcm,id:mp-21220} |
| RD_438256662237_000 | computation | Reference Data From Materials Project: {formula:Fe3(P2O7)2,spaceGroup:P2_1/c,id:mp-540486} |
| RD_438267249683_000 | computation | Reference Data From Materials Project: {formula:Rb2(ReS2)3,spaceGroup:C2/c,id:mp-557824} |
| RD_438279354516_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P2_13,id:mp-776814} |
| RD_438292106729_000 | computation | Reference Data From Materials Project: {formula:VAg(HO2)2,spaceGroup:Pmnb,id:mp-25720} |
| RD_438306601518_000 | computation | GaN 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_438310623636_000 | computation | Reference Data From Materials Project: {formula:Nd2SnHg,spaceGroup:Fm-3m,id:mp-864633} |
| RD_438321655083_000 | computation | Reference Data From Materials Project: {formula:TbH2Br,spaceGroup:R-3m,id:mp-642807} |
| RD_438368689912_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_438372246174_000 | computation | Reference Data From Materials Project: {formula:Rb2Zn3(P2O7)2,spaceGroup:P2_1,id:mp-557089} |
| RD_438429741557_000 | computation | Reference Data From Materials Project: {formula:Zr2CS,spaceGroup:P6_3/mmc,id:mp-5025} |
| RD_438438061238_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_438461158537_000 | computation | Reference Data From Materials Project: {formula:Cu2H3ClO3,spaceGroup:P2_1/m,id:mp-559094} |
| RD_438474798279_000 | computation | Reference Data From Materials Project: {formula:MgTi2(PO5)2,spaceGroup:P2_1/c,id:mp-561065} |
| RD_438519743625_000 | computation | Reference Data From Materials Project: {formula:La2B3Cl,spaceGroup:P-6,id:mp-569121} |
| RD_438519894931_000 | computation | Reference Data From Materials Project: {formula:V7O3,spaceGroup:C2/m,id:mp-546877} |
| RD_438522480841_000 | computation | Reference Data From Materials Project: {formula:Na3NO2,spaceGroup:I2cm,id:mp-675597} |
| RD_438556336326_000 | computation | Reference Data From Materials Project: {formula:BaCdGeS4,spaceGroup:F2dd,id:mp-13831} |
| RD_438568963215_000 | computation | Reference Data From Materials Project: {formula:SmInAu,spaceGroup:P-62m,id:mp-621351} |
| RD_438595721677_000 | computation | Reference Data From Materials Project: {formula:CsDy2Cu3Se5,spaceGroup:Cmcm,id:mp-18672} |
| RD_438630765292_000 | computation | Reference Data From Materials Project: {formula:LiCuO,spaceGroup:I4/mmm,id:mp-5127} |
| RD_438651366043_000 | computation | Reference Data From Materials Project: {formula:Li5AlO4,spaceGroup:Pcab,id:mp-15960} |
| RD_438662748534_000 | computation | Reference Data From Materials Project: {formula:Pu2O3,spaceGroup:P-3m1,id:mp-21423} |
| RD_438665958116_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-765391} |
| RD_438666554859_000 | computation | Reference Data From Materials Project: {formula:SmNi5,spaceGroup:P6/mmm,id:mp-1075} |
| RD_438671476006_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P2_12_12_1,id:mp-868268} |
| RD_438678898154_000 | computation | Reference Data From Materials Project: {formula:NaV(SO4)2,spaceGroup:C2/m,id:mp-565466} |
| RD_438690336257_000 | computation | Reference Data From Materials Project: {formula:Ca3UO6,spaceGroup:R-3,id:mp-14252} |
| RD_438695036655_000 | computation | Reference Data From Materials Project: {formula:Cd6(CoO3)5,spaceGroup:R32,id:mp-769964} |
| RD_438720397934_000 | computation | Reference Data From Materials Project: {formula:ErFe3,spaceGroup:R-3m,id:mp-569783} |
| RD_438743699046_000 | computation | Reference Data From Materials Project: {formula:CaNi3(P2O7)2,spaceGroup:P2_1/c,id:mp-19473} |
| RD_438755200448_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_928661305423_000 and ClusterEnergyAndForces_5atom_Si__TE_928661305423_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_438757198753_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:P2_1,id:mp-759485} |
| RD_438762289074_000 | computation | Reference Data From Materials Project: {formula:LaSi2Ru3,spaceGroup:P6_3/mcm,id:mp-29240} |
| RD_438795522661_000 | computation | Reference Data From Materials Project: {formula:ScGa2,spaceGroup:Imcm,id:mp-11412} |
| RD_438798940614_000 | computation | Reference Data From Materials Project: {formula:KFeAs2O7,spaceGroup:P-1,id:mp-565326} |
| RD_438820115808_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-766111} |
| RD_438861577288_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_438862345516_000 | computation | Reference Data From Materials Project: {formula:Cs2Li3F5,spaceGroup:Cm2m,id:mp-560088} |
| RD_438882376717_000 | computation | Reference Data From Materials Project: {formula:AcZnAu2,spaceGroup:Fm-3m,id:mp-861734} |
| RD_438892592863_000 | computation | Reference Data From Materials Project: {formula:NiH2(SN)4,spaceGroup:Pbca,id:mp-696193} |
| RD_438920245296_000 | computation | Reference Data From Materials Project: {formula:RbMnH4Cl3O2,spaceGroup:P-1,id:mp-25567} |
| RD_438931319834_000 | computation | Reference Data From Materials Project: {formula:IBr,spaceGroup:Cmcm,id:mp-27639} |
| RD_438936436698_000 | computation | Reference Data From Materials Project: {formula:La3S3N,spaceGroup:Pmnb,id:mp-555129} |
| RD_438937011341_000 | computation | Reference Data From Materials Project: {formula:Rb4(Mo7Se8)3,spaceGroup:R-3,id:mp-580799} |
| RD_438990748261_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:Cc,id:mp-762626} |
| RD_439007454559_000 | computation | Reference Data From Materials Project: {formula:Na2Cr4O13,spaceGroup:Pc,id:mp-780184} |
| RD_439018525725_000 | computation | Reference Data From Materials Project: {formula:BaMgO2,spaceGroup:P3_121,id:mp-756018} |
| RD_439027521090_000 | computation | Reference Data From Materials Project: {formula:Ti5Te4,spaceGroup:I4/m,id:mp-7498} |
| RD_439037183156_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:P2_1/c,id:mp-762908} |
| RD_439037315534_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-31c,id:mp-556044} |
| RD_439044550121_000 | computation | Reference Data From Materials Project: {formula:Na3VBPO7,spaceGroup:P2_1/m,id:mp-780595} |
| RD_439083430549_000 | computation | Reference Data From Materials Project: {formula:Nd5Ti4FeO17,spaceGroup:P2_1/c,id:mp-578903} |
| RD_439088000312_000 | computation | Reference Data From Materials Project: {formula:TiF3,spaceGroup:Pm-3m,id:mp-246} |
| RD_439111281494_000 | computation | Reference Data From Materials Project: {formula:UPt2,spaceGroup:Cmcm,id:mp-30854} |
| RD_439112705933_000 | computation | Reference Data From Materials Project: {formula:V3FeO8,spaceGroup:P-1,id:mp-766844} |
| RD_439119026625_000 | computation | Reference Data From Materials Project: {formula:CaCd3O4,spaceGroup:Cmmm,id:mp-760403} |
| RD_439120224410_000 | computation | Reference Data From Materials Project: {formula:ZnCu2GeS4,spaceGroup:I-42m,id:mp-6408} |
| RD_439122336245_000 | computation | Reference Data From Materials Project: {formula:Eu2Ba2Ti2Cu2O11,spaceGroup:P4/mmm,id:mp-616471} |
| RD_439126464506_000 | computation | Reference Data From Materials Project: {formula:Y2Bi2O7,spaceGroup:Fd-3m,id:mp-769359} |
| RD_439129110377_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:P3_121,id:mp-733} |
| RD_439130702696_000 | computation | Reference Data From Materials Project: {formula:PuCdAu2,spaceGroup:Fm-3m,id:mp-862859} |
| RD_439146404846_000 | computation | Reference Data From Materials Project: {formula:K3NO,spaceGroup:P2,id:mp-675156} |
| RD_439165643273_000 | computation | Reference Data From Materials Project: {formula:LiIO3,spaceGroup:P4_2/n,id:mp-23384} |
| RD_439170288238_000 | computation | Reference Data From Materials Project: {formula:CoAg(CO)4,spaceGroup:C2/m,id:mp-647969} |
| RD_439171029440_000 | computation | Reference Data From Materials Project: {formula:La4CdRu,spaceGroup:F-43m,id:mp-570820} |
| RD_439187649391_000 | computation | Reference Data From Materials Project: {formula:BaCuSeF,spaceGroup:P4/nmm,id:mp-9195} |
| RD_439209809669_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3CrO8,spaceGroup:R-3m,id:mp-773275} |
| RD_439215878260_000 | computation | Reference Data From Materials Project: {formula:Li3VS4,spaceGroup:P-43m,id:mp-760375} |
| RD_439225661374_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:C2/c,id:mp-759419} |
| RD_439230026197_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P-1,id:mp-868322} |
| RD_439232606907_000 | computation | Reference Data From Materials Project: {formula:Y,spaceGroup:Fm-3m,id:mp-9} |
| RD_439242610259_000 | computation | Reference Data From Materials Project: {formula:NiSe,spaceGroup:P6_3/mmc,id:mp-662} |
| RD_439306866031_000 | computation | Reference Data From Materials Project: {formula:Ni6OF11,spaceGroup:C2mm,id:mp-764101} |
| RD_439317998062_000 | computation | Reference Data From Materials Project: {formula:Rb3Mn2Cl7,spaceGroup:I4/mmm,id:mp-23556} |
| RD_439319377971_000 | computation | Reference Data From Materials Project: {formula:Al3Cr3(SbO8)2,spaceGroup:Cm,id:mp-773244} |
| RD_439334838796_000 | computation | Reference Data From Materials Project: {formula:BrClO,spaceGroup:R-3,id:mp-755831} |
| RD_439343553348_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_439350331805_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_439367660364_000 | computation | Reference Data From Materials Project: {formula:FeSi2,spaceGroup:Cmce,id:mp-1714} |
| RD_439371130853_000 | computation | Reference Data From Materials Project: {formula:Sm3Sn13Rh4,spaceGroup:Pm-3n,id:mp-680553} |
| RD_439375437419_000 | computation | Reference Data From Materials Project: {formula:LiV3P2(HO3)4,spaceGroup:P2_1/c,id:mp-763813} |
| RD_439383838468_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As5O18,spaceGroup:P-1,id:mp-560658} |
| RD_439385094206_000 | computation | Reference Data From Materials Project: {formula:ScCdAg2,spaceGroup:Fm-3m,id:mp-867127} |
| RD_439389659358_000 | computation | Reference Data From Materials Project: {formula:Mo(PO3)4,spaceGroup:C2/c,id:mp-697769} |
| RD_439400571599_000 | computation | Reference Data From Materials Project: {formula:CsAsO3,spaceGroup:Pbcm,id:mp-776093} |
| RD_439420916707_000 | computation | Reference Data From Materials Project: {formula:K6NbAs3O,spaceGroup:P2_13,id:mp-561202} |
| RD_439421033570_000 | computation | Reference Data From Materials Project: {formula:ZrP,spaceGroup:Fm-3m,id:mp-930} |
| RD_439433394758_000 | computation | Reference Data From Materials Project: {formula:V3(H3O5)2,spaceGroup:P1,id:mp-627606} |
| RD_439436880797_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P2_1/c,id:mp-757901} |
| RD_439437676890_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_119145599249_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_119145599249_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_439444989872_000 | computation | Reference Data From Materials Project: {formula:Co3Mo,spaceGroup:P6_3/mmc,id:mp-1139} |
| RD_439448840091_000 | computation | Reference Data From Materials Project: {formula:Pr4S3NCl3,spaceGroup:P6_3mc,id:mp-558143} |
| RD_439461182033_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P6_3,id:mp-761433} |
| RD_439484790859_000 | computation | Reference Data From Materials Project: {formula:NbSi2,spaceGroup:P6_422,id:mp-12104} |
| RD_439558544434_000 | computation | Reference Data From Materials Project: {formula:HoP5O14,spaceGroup:Pnam,id:mp-14155} |
| RD_439589361597_000 | computation | Reference Data From Materials Project: {formula:SmHoO3,spaceGroup:Pnma,id:mp-755717} |
| RD_439595835962_000 | computation | Reference Data From Materials Project: {formula:Zr3O,spaceGroup:P6_322,id:mp-1017} |
| RD_439602970960_000 | computation | Reference Data From Materials Project: {formula:Li2FeS2,spaceGroup:P-3m1,id:mp-754407} |
| RD_439606016520_000 | computation | Reference Data From Materials Project: {formula:TaGaO4,spaceGroup:Pb2n,id:mp-753378} |
| RD_439616668760_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3P6WO24,spaceGroup:R3,id:mp-761447} |
| RD_439629309335_000 | computation | Reference Data From Materials Project: {formula:Si3As4,spaceGroup:P-43m,id:mp-570744} |
| RD_439656671701_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P1,id:mp-774385} |
| RD_439670864302_000 | computation | Reference Data From Materials Project: {formula:SmMnSbO,spaceGroup:P4/nmm,id:mp-510488} |
| RD_439673442121_000 | computation | Reference Data From Materials Project: {formula:CaCuSb,spaceGroup:P6_3/mmc,id:mp-5910} |
| RD_439673881667_000 | computation | Reference Data From Materials Project: {formula:Rb3MnH5,spaceGroup:I4/mcm,id:mp-643697} |
| RD_439695914888_000 | computation | Reference Data From Materials Project: {formula:Ca3UN4,spaceGroup:F2mm,id:mp-675286} |
| RD_439697555212_000 | computation | Reference Data From Materials Project: {formula:Rb5B19O31,spaceGroup:C2/c,id:mp-553925} |
| RD_439708845744_000 | computation | Reference Data From Materials Project: {formula:LiCr3(FeO4)2,spaceGroup:R3m,id:mp-771630} |
| RD_439719173164_000 | computation | Reference Data From Materials Project: {formula:Re2Te4Cl22O,spaceGroup:P2_1/c,id:mp-653823} |
| RD_439720181568_000 | computation | Reference Data From Materials Project: {formula:Li4V5Cu3O16,spaceGroup:Cm,id:mp-777917} |
| RD_439733984732_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pnma,id:mp-600060} |
| RD_439737314723_000 | computation | Reference Data From Materials Project: {formula:Er2ZnIn,spaceGroup:Fm-3m,id:mp-862788} |
| RD_439777580757_000 | computation | BHf 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_439778585944_000 | computation | Reference Data From Materials Project: {formula:TbZnRh,spaceGroup:Pmnb,id:mp-13378} |
| RD_439796430205_000 | computation | Reference Data From Materials Project: {formula:Li4Ni5Te(PO4)6,spaceGroup:P1,id:mp-775640} |
| RD_439797417056_000 | computation | Reference Data From Materials Project: {formula:HoSi2Ni,spaceGroup:Cmcm,id:mp-5150} |
| RD_439830558268_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:Pnma,id:mp-767610} |
| RD_439837764970_000 | computation | Reference Data From Materials Project: {formula:In7Cl9,spaceGroup:Pa3,id:mp-28730} |
| RD_439852509919_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P2_1/c,id:mp-31589} |
| RD_439853757849_000 | computation | Reference Data From Materials Project: {formula:V3FeO8,spaceGroup:Cm,id:mp-771199} |
| RD_439857628733_000 | computation | Reference Data From Materials Project: {formula:LiP3W2O13,spaceGroup:P-1,id:mp-763543} |
| RD_439860302669_000 | computation | Reference Data From Materials Project: {formula:K5V3O10,spaceGroup:P4_12_12,id:mp-556791} |
| RD_439877450476_000 | computation | Reference Data From Materials Project: {formula:LiPr2C2N4F3,spaceGroup:C2/c,id:mp-561257} |
| RD_439879811215_000 | computation | Reference Data From Materials Project: {formula:Te3SeO8,spaceGroup:P-1,id:mp-29320} |
| RD_439888466831_000 | computation | Reference Data From Materials Project: {formula:BaLiCoF6,spaceGroup:P2_1/c,id:mp-554566} |
| RD_439906351814_000 | computation | Reference Data From Materials Project: {formula:Ba3MnN3,spaceGroup:P6_3/m,id:mp-9324} |
| RD_439908669357_000 | computation | Reference Data From Materials Project: {formula:EuB6,spaceGroup:Pm-3m,id:mp-20874} |
| RD_439910489881_000 | computation | Reference Data From Materials Project: {formula:Li3CoO3,spaceGroup:P4_2/mnm,id:mp-868417} |
| RD_439925556569_000 | computation | Reference Data From Materials Project: {formula:Lu2TlAg,spaceGroup:Fm-3m,id:mp-866131} |
| RD_439940321972_000 | computation | Reference Data From Materials Project: {formula:Sm39S56,spaceGroup:P1,id:mp-684860} |
| RD_439943124733_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2SiO7,spaceGroup:P-1,id:mp-763637} |
| RD_439956432479_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ti, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-6985) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_439956793388_000 | computation | Reference Data From Materials Project: {formula:Cs2LiFe(CN)6,spaceGroup:Fm-3m,id:mp-21013} |
| RD_439961356152_000 | computation | Reference Data From Materials Project: {formula:MnZn4O5,spaceGroup:P1,id:mp-774024} |
| RD_439967805748_000 | computation | Reference Data From Materials Project: {formula:Fe8O9,spaceGroup:P-1,id:mp-763787} |
| RD_439973463404_000 | computation | Reference Data From Materials Project: {formula:TiZnO3,spaceGroup:R-3,id:mp-14142} |
| RD_439991187523_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CuO8,spaceGroup:P4_332,id:mp-777872} |
| RD_439993631530_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_439995145503_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:C2/m,id:mp-1203} |
| RD_439997111780_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:Ia-3d,id:mp-863912} |
| RD_440053451502_000 | computation | Reference Data From Materials Project: {formula:MgVFeMo3O14,spaceGroup:P2_1,id:mp-705896} |
| RD_440058311531_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:P-3m1,id:mp-714873} |
| RD_440059430558_000 | computation | Reference Data From Materials Project: {formula:Ba3LuIr2O9,spaceGroup:P6_3/mmc,id:mp-556674} |
| RD_440063971161_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_440069903198_000 | computation | Reference Data From Materials Project: {formula:Li9CrN5,spaceGroup:P-1,id:mp-675918} |
| RD_440073580421_000 | computation | Reference Data From Materials Project: {formula:LiVSiO5,spaceGroup:Pmc2_1,id:mp-780114} |
| RD_440076551660_000 | computation | Reference Data From Materials Project: {formula:SnH20C6(NCl3)2,spaceGroup:Pa3,id:mp-570348} |
| RD_440082367550_000 | computation | Reference Data From Materials Project: {formula:Ba2AsAu,spaceGroup:Fm-3m,id:mp-861937} |
| RD_440091847002_000 | computation | Reference Data From Materials Project: {formula:Na2CdO2,spaceGroup:P1,id:mp-675693} |
| RD_440096785891_000 | computation | Reference Data From Materials Project: {formula:DyCuS2,spaceGroup:P2_12_12_1,id:mp-554120} |
| RD_440103740498_000 | computation | Reference Data From Materials Project: {formula:YNb2NO5,spaceGroup:Pc,id:mp-849365} |
| RD_440120898093_000 | computation | Reference Data From Materials Project: {formula:PrSiCu,spaceGroup:P6_3/mmc,id:mp-8119} |
| RD_440145287383_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NbO8,spaceGroup:Cc,id:mp-771807} |
| RD_440156623741_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF3,spaceGroup:P4_3,id:mp-775178} |
| RD_440177439234_000 | computation | Reference Data From Materials Project: {formula:MnCoSb,spaceGroup:F-43m,id:mp-5318} |
| RD_440180484285_000 | computation | Reference Data From Materials Project: {formula:Nb3FeS6,spaceGroup:P6_322,id:mp-22613} |
| RD_440196766493_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_440201160186_000 | computation | Reference Data From Materials Project: {formula:LiTiIr2,spaceGroup:Fm-3m,id:mp-864930} |
| RD_440205940685_000 | computation | Reference Data From Materials Project: {formula:La2Pr2O7,spaceGroup:Fd-3m,id:mp-755355} |
| RD_440255277521_000 | computation | Reference Data From Materials Project: {formula:Ca7Al3Si10N21,spaceGroup:P1,id:mp-705871} |
| RD_440264389715_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Imcm,id:mp-31770} |
| RD_440265517232_000 | computation | O in AFLOW crystal prototype A_hR2_166_c (beta-O2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_440269048089_000 | computation | Reference Data From Materials Project: {formula:Sm3SiAgS7,spaceGroup:P6_3,id:mp-867929} |
| RD_440269336360_000 | computation | Reference Data From Materials Project: {formula:Ta5AuS,spaceGroup:F-43m,id:mp-669370} |
| RD_440271586496_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_440273584164_000 | computation | Reference Data From Materials Project: {formula:Hg3AsS4Br,spaceGroup:P6_3mc,id:mp-555074} |
| RD_440281216100_000 | computation | Reference Data From Materials Project: {formula:Nb,spaceGroup:Fm-3m,id:mp-8636} |
| RD_440289459269_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_440300128519_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr2Co3O16,spaceGroup:Cm,id:mp-770505} |
| RD_440308082028_000 | computation | Reference Data From Materials Project: {formula:Ti2Sb(PO4)3,spaceGroup:R-3c,id:mp-773711} |
| RD_440313648381_000 | computation | Reference Data From Materials Project: {formula:Tl8Os8O27,spaceGroup:P-4m2,id:mp-757458} |
| RD_440313788338_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2B4AsO16,spaceGroup:Fd3,id:mp-770768} |
| RD_440334851664_000 | computation | Reference Data From Materials Project: {formula:MnCuP,spaceGroup:Pmnb,id:mp-20203} |
| RD_440386364567_000 | computation | Reference Data From Materials Project: {formula:Mn3CuN,spaceGroup:Pm-3m,id:mp-510380} |
| RD_440416708107_000 | computation | Reference Data From Materials Project: {formula:UIN,spaceGroup:P4/nmm,id:mp-27763} |
| RD_440424602212_000 | computation | Reference Data From Materials Project: {formula:Li2CdCl4,spaceGroup:Imma,id:mp-38008} |
| RD_440438419208_000 | computation | Reference Data From Materials Project: {formula:Li4TiCrO6,spaceGroup:C2/c,id:mp-771268} |
| RD_440442228731_000 | computation | OV in AFLOW crystal prototype A5B2_mP14_11_5e_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_440443767520_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_422,id:mp-761545} |
| RD_440448243182_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V3Fe3O16,spaceGroup:Cm,id:mp-776663} |
| RD_440462731747_000 | computation | Reference Data From Materials Project: {formula:Li4Ti11O24,spaceGroup:Cm,id:mp-767194} |
| RD_440473080115_000 | computation | Reference Data From Materials Project: {formula:TbMg2Cu9,spaceGroup:P6_3/mmc,id:mp-542933} |
| RD_440481987934_000 | computation | CuMg in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_440499054220_000 | computation | Reference Data From Materials Project: {formula:Na6Zn3As4H6O19,spaceGroup:P2_13,id:mp-758925} |
| RD_440507769322_000 | computation | Reference Data From Materials Project: {formula:YPb2,spaceGroup:Cmcm,id:mp-636614} |
| RD_440524349564_000 | computation | Reference Data From Materials Project: {formula:Mg7Si8(O11F)2,spaceGroup:Pnnm,id:mp-559177} |
| RD_440527537147_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_440533907813_000 | computation | Reference Data From Materials Project: {formula:CaZrO3,spaceGroup:Pm-3m,id:mp-542112} |
| RD_440538120369_000 | computation | Reference Data From Materials Project: {formula:Y3TlC,spaceGroup:Pm-3m,id:mp-9960} |
| RD_440548112340_000 | computation | Reference Data From Materials Project: {formula:Y2TeO6,spaceGroup:P2_12_12_1,id:mp-17066} |
| RD_440557828668_000 | computation | Reference Data From Materials Project: {formula:Hg(SbO3)2,spaceGroup:P-31m,id:mp-754065} |
| RD_440558299782_000 | computation | Reference Data From Materials Project: {formula:SrLiAlF6,spaceGroup:P2_1/c,id:mp-555591} |
| RD_440569704504_000 | computation | Reference Data From Materials Project: {formula:Li4Ni2C4SO16,spaceGroup:Fddd,id:mp-779839} |
| RD_440574653032_000 | computation | Reference Data From Materials Project: {formula:PrZnRh,spaceGroup:Pmnb,id:mp-607715} |
| RD_440590166430_000 | computation | Reference Data From Materials Project: {formula:LiVTeO5,spaceGroup:P2_12_12_1,id:mp-631247} |
| RD_440604360485_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_440613148725_000 | computation | OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_440628901442_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3TeO8,spaceGroup:R-3m,id:mp-763329} |
| RD_440646699512_000 | computation | Reference Data From Materials Project: {formula:FeO2F,spaceGroup:C2/c,id:mp-765315} |
| RD_440657830397_000 | computation | Reference Data From Materials Project: {formula:Nd4Te3N2,spaceGroup:Pnam,id:mp-570646} |
| RD_440665385839_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P2_1cn,id:mp-778917} |
| RD_440675506458_000 | computation | Reference Data From Materials Project: {formula:Tl16O15F17,spaceGroup:Cm,id:mp-758418} |
| RD_440680536807_000 | computation | Reference Data From Materials Project: {formula:Li2Ti4VO8,spaceGroup:C2/m,id:mp-768018} |
| RD_440694790975_000 | computation | Reference Data From Materials Project: {formula:SnP6(WO8)3,spaceGroup:R3,id:mp-772387} |
| RD_440728768616_000 | computation | OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_440742991615_000 | computation | Reference Data From Materials Project: {formula:Co2C2O7,spaceGroup:P2_1/c,id:mp-762895} |
| RD_440749174642_000 | computation | Reference Data From Materials Project: {formula:Ga2S5N5Cl7,spaceGroup:P2_1/c,id:mp-555282} |
| RD_440752264382_000 | computation | Reference Data From Materials Project: {formula:LiTi4O8,spaceGroup:R-3m,id:mp-752546} |
| RD_440766184165_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Y, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-9) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_440772498821_000 | computation | Reference Data From Materials Project: {formula:YbTlPd2,spaceGroup:Fm-3m,id:mp-865999} |
| RD_440793763834_000 | computation | Reference Data From Materials Project: {formula:Nd2CdIn,spaceGroup:Fm-3m,id:mp-866067} |
| RD_440810846449_000 | computation | Reference Data From Materials Project: {formula:Hf3P3Pd4,spaceGroup:Pmcn,id:mp-29811} |
| RD_440859734747_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:C2,id:mp-767121} |
| RD_440860911539_000 | computation | Reference Data From Materials Project: {formula:Lu2AgOs,spaceGroup:Fm-3m,id:mp-866147} |
| RD_440860979555_000 | computation | Reference Data From Materials Project: {formula:Bi(PO3)4,spaceGroup:P2_1,id:mp-504324} |
| RD_440872634673_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:P6_3mc,id:mp-771481} |
| RD_440885715866_000 | computation | Reference Data From Materials Project: {formula:Tm2Sb2O7,spaceGroup:P3_121,id:mp-777990} |
| RD_440937335608_000 | computation | SZn 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_440981050707_000 | computation | Reference Data From Materials Project: {formula:SrHfRe2,spaceGroup:F-43m,id:mp-631392} |
| RD_440983140515_000 | computation | Reference Data From Materials Project: {formula:ZrRu3C,spaceGroup:Pm-3m,id:mp-10706} |
| RD_440988943092_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2_1/c,id:mp-766737} |
| RD_440995334387_000 | computation | Reference Data From Materials Project: {formula:CeCl3,spaceGroup:P6_3/m,id:mp-582011} |
| RD_440999456705_000 | computation | Reference Data From Materials Project: {formula:Dy2TlCd,spaceGroup:Fm-3m,id:mp-866005} |
| RD_441019994163_000 | computation | Reference Data From Materials Project: {formula:Mn5Ge3,spaceGroup:P6_3/mcm,id:mp-617291} |
| RD_441042514979_000 | computation | AgO in AFLOW crystal prototype A2B_hP3_164_d_a (metal-nitride; N2Zr1, ICSD #262746). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_441053298467_000 | computation | Reference Data From Materials Project: {formula:As2Pb8O13,spaceGroup:C2/m,id:mp-31107} |
| RD_441057326731_000 | computation | Reference Data From Materials Project: {formula:K2VPO6,spaceGroup:P2_1/c,id:mp-565565} |
| RD_441083914140_000 | computation | Reference Data From Materials Project: {formula:Tm2V2O7,spaceGroup:Fd-3m,id:mp-19036} |
| RD_441090808820_000 | computation | Reference Data From Materials Project: {formula:LiNiSnO4,spaceGroup:Imcm,id:mp-771613} |
| RD_441099942310_000 | computation | Reference Data From Materials Project: {formula:ThZr2H7,spaceGroup:Fd-3m,id:mp-30085} |
| RD_441104083662_000 | computation | Reference Data From Materials Project: {formula:NdIn3,spaceGroup:Pm-3m,id:mp-21197} |
| RD_441127508296_000 | computation | Reference Data From Materials Project: {formula:H4CN2O,spaceGroup:P-42_1m,id:mp-23778} |
| RD_441130561132_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-849236} |
| RD_441143417092_000 | computation | Reference Data From Materials Project: {formula:BaAlF5,spaceGroup:P2_1,id:mp-555846} |
| RD_441149598421_000 | computation | Reference Data From Materials Project: {formula:PrZnPd,spaceGroup:P-62m,id:mp-12710} |
| RD_441157129291_000 | computation | Reference Data From Materials Project: {formula:CsNiF3,spaceGroup:R-3m,id:mp-620979} |
| RD_441190250512_000 | computation | Reference Data From Materials Project: {formula:Ca2MgAl2(SiO4)3,spaceGroup:P-1,id:mp-677029} |
| RD_441198192127_000 | computation | HW in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_441210044138_000 | computation | Reference Data From Materials Project: {formula:CoSi,spaceGroup:P2_13,id:mp-7577} |
| RD_441237383533_000 | computation | Reference Data From Materials Project: {formula:PbO,spaceGroup:Pbcm,id:mp-672237} |
| RD_441240873448_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:Imcm,id:mp-33432} |
| RD_441275795577_000 | computation | Reference Data From Materials Project: {formula:Ac,spaceGroup:Fm-3m,id:mp-10018} |
| RD_441283710655_000 | computation | Reference Data From Materials Project: {formula:Fe3PdN,spaceGroup:Pm-3m,id:mp-16334} |
| RD_441287461972_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:Cc,id:mp-761543} |
| RD_441287634413_000 | computation | Reference Data From Materials Project: {formula:Cs2IrCl6,spaceGroup:Fm-3m,id:mp-28651} |
| RD_441305594143_000 | computation | Reference Data From Materials Project: {formula:U(BRu)4,spaceGroup:I4_1/acd,id:mp-15355} |
| RD_441320340788_000 | computation | Reference Data From Materials Project: {formula:NbCrSi,spaceGroup:P-62m,id:mp-9916} |
| RD_441332669618_000 | computation | Reference Data From Materials Project: {formula:LiFe3P3O11,spaceGroup:P2_1/c,id:mp-763776} |
| RD_441344366713_000 | computation | Reference Data From Materials Project: {formula:Lu5NiPb3,spaceGroup:P6_3/mcm,id:mp-568942} |
| RD_441355139475_000 | computation | Reference Data From Materials Project: {formula:Li7V5O12,spaceGroup:P-1,id:mp-766239} |
| RD_441369324429_000 | computation | Reference Data From Materials Project: {formula:LiCoAsO4,spaceGroup:Pcmn,id:mp-24861} |
| RD_441376376398_000 | computation | CPd 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_441378763121_000 | computation | Reference Data From Materials Project: {formula:MoPRu,spaceGroup:Pmnb,id:mp-22451} |
| RD_441393492030_000 | computation | Reference Data From Materials Project: {formula:Sm2Te4O11,spaceGroup:C2/c,id:mp-3073} |
| RD_441397975101_000 | computation | Reference Data From Materials Project: {formula:NbO2F,spaceGroup:P2_12_12_1,id:mp-766094} |
| RD_441399933778_000 | computation | Reference Data From Materials Project: {formula:Ag3BO3,spaceGroup:R-3c,id:mp-561550} |
| RD_441400583034_000 | computation | Reference Data From Materials Project: {formula:HfTc2Sb,spaceGroup:Fm-3m,id:mp-865023} |
| RD_441411786773_000 | computation | Reference Data From Materials Project: {formula:LaOs2,spaceGroup:Fd-3m,id:mp-1768} |
| RD_441448931969_000 | computation | Reference Data From Materials Project: {formula:Zn3Ir,spaceGroup:I4/mmm,id:mp-865362} |
| RD_441477069024_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:P2_1/m,id:mp-570301} |
| RD_441477220051_000 | computation | Reference Data From Materials Project: {formula:TiFe2O5,spaceGroup:Cmc2_1,id:mp-763506} |
| RD_441478518876_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-763134} |
| RD_441482984663_000 | computation | Reference Data From Materials Project: {formula:Sr2PtAu,spaceGroup:Fm-3m,id:mp-862747} |
| RD_441485114032_000 | computation | FeP in AFLOW crystal prototype AB4_mP30_14_ae_6e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_441491844775_000 | computation | Reference Data From Materials Project: {formula:YZn,spaceGroup:Fm-3m,id:mp-179} |
| RD_441492542606_000 | computation | Reference Data From Materials Project: {formula:KCO3,spaceGroup:P2_1/c,id:mp-31302} |
| RD_441496532183_000 | computation | Reference Data From Materials Project: {formula:MgPd3,spaceGroup:I4/mmm,id:mp-12742} |
| RD_441507618249_000 | computation | Reference Data From Materials Project: {formula:TbP5O14,spaceGroup:P2_1/c,id:mp-30537} |
| RD_441521153049_000 | computation | Reference Data From Materials Project: {formula:BaErCuS3,spaceGroup:Cmcm,id:mp-14969} |
| RD_441527997058_000 | computation | Reference Data From Materials Project: {formula:Li6MnSiO6,spaceGroup:P2_13,id:mp-761566} |
| RD_441548582171_000 | computation | Reference Data From Materials Project: {formula:Zn2P2O7,spaceGroup:C2/c,id:mp-542331} |
| RD_441554516156_000 | computation | Reference Data From Materials Project: {formula:TiS,spaceGroup:P6_3/mmc,id:mp-545} |
| RD_441559036147_000 | computation | Reference Data From Materials Project: {formula:Sc2OsPd,spaceGroup:Fm-3m,id:mp-862365} |
| RD_441567990830_000 | computation | Reference Data From Materials Project: {formula:RuCl2O,spaceGroup:Immm,id:mp-29132} |
| RD_441572395704_000 | computation | Reference Data From Materials Project: {formula:TbInAg2,spaceGroup:Fm-3m,id:mp-22382} |
| RD_441583667891_000 | computation | Reference Data From Materials Project: {formula:EuTlPS4,spaceGroup:Pmcn,id:mp-657233} |
| RD_441634308206_000 | computation | Reference Data From Materials Project: {formula:Eu3Sb4S9,spaceGroup:Pmnb,id:mp-684111} |
| RD_441668740170_000 | computation | Reference Data From Materials Project: {formula:Er2ZnTc,spaceGroup:Fm-3m,id:mp-862914} |
| RD_441670159923_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P2_1/c,id:mp-705332} |
| RD_441673606651_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:C2/c,id:mp-763598} |
| RD_441684753555_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5(NiO6)2,spaceGroup:C2,id:mp-771555} |
| RD_441685365252_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_491193705466_000 and ClusterEnergyAndForces_4atom_Si__TE_491193705466_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_441685883755_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_441686766209_000 | computation | Reference Data From Materials Project: {formula:KV2CrO7,spaceGroup:P2/c,id:mp-567086} |
| RD_441691260238_000 | computation | Reference Data From Materials Project: {formula:CuCSN,spaceGroup:Pcab,id:mp-553972} |
| RD_441702729534_000 | computation | Reference Data From Materials Project: {formula:Nb3TeCl7,spaceGroup:P-3m1,id:mp-28938} |
| RD_441710861263_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_422,id:mp-758886} |
| RD_441715684174_000 | computation | Reference Data From Materials Project: {formula:Ba4Er3F17,spaceGroup:P1,id:mp-675681} |
| RD_441727851360_000 | computation | Reference Data From Materials Project: {formula:YbMnSi,spaceGroup:Pmnb,id:mp-21439} |
| RD_441757592080_000 | computation | Reference Data From Materials Project: {formula:Zr2Co4P3,spaceGroup:P-62m,id:mp-18133} |
| RD_441767385990_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3MnO8,spaceGroup:R-3m,id:mp-771102} |
| RD_441771594893_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_441783676670_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_441789777989_000 | computation | Reference Data From Materials Project: {formula:Ba2H6Ru,spaceGroup:Fm-3m,id:mp-697038} |
| RD_441803498873_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_441820681978_000 | computation | Reference Data From Materials Project: {formula:H13S2N3O8,spaceGroup:C2/c,id:mp-721299} |
| RD_441834197696_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)4,spaceGroup:C2/c,id:mp-32343} |
| RD_441835777113_000 | computation | Reference Data From Materials Project: {formula:TaAsPCl13,spaceGroup:Ccm2_1,id:mp-672248} |
| RD_441848206842_000 | computation | Reference Data From Materials Project: {formula:Nd2Si3Rh,spaceGroup:P6_3/mmc,id:mp-5082} |
| RD_441859151584_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:P6_3/mmc,id:mp-1589} |
| RD_441867925586_000 | computation | Reference Data From Materials Project: {formula:Si(Bi3O5)5,spaceGroup:R3,id:mp-686175} |
| RD_441912018911_000 | computation | Reference Data From Materials Project: {formula:Li2CuP6H20C2(N3O11)2,spaceGroup:P-1,id:mp-721086} |
| RD_441959198008_000 | computation | Reference Data From Materials Project: {formula:Ta2Mn4O9,spaceGroup:P1,id:mp-698762} |
| RD_441992080149_000 | computation | Reference Data From Materials Project: {formula:Ba2LuRuO6,spaceGroup:Fm-3m,id:mp-6145} |
| RD_441998622119_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_589813535375_000 and ClusterEnergyAndForces_5atom_Si__TE_589813535375_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_442036313069_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P1,id:mp-764757} |
| RD_442036737375_000 | computation | Reference Data From Materials Project: {formula:SrLaMnSbO6,spaceGroup:Pc,id:mp-743873} |
| RD_442048141069_000 | computation | Reference Data From Materials Project: {formula:Sr(BS2)2,spaceGroup:P2_1/c,id:mp-8947} |
| RD_442052775967_000 | computation | Reference Data From Materials Project: {formula:Er(AlGe)2,spaceGroup:P-3m1,id:mp-13069} |
| RD_442086367261_000 | computation | Reference Data From Materials Project: {formula:RbLiCl2,spaceGroup:Ccmm,id:mp-28243} |
| RD_442089733360_000 | computation | Reference Data From Materials Project: {formula:ZnH4(ClO3)2,spaceGroup:P2_1/c,id:mp-690650} |
| RD_442091567998_000 | computation | Reference Data From Materials Project: {formula:Li6VSb3(PO4)6,spaceGroup:P1,id:mp-761389} |
| RD_442101693072_000 | computation | Reference Data From Materials Project: {formula:Zn2PtO4,spaceGroup:Imcm,id:mp-35647} |
| RD_442123886890_000 | computation | Reference Data From Materials Project: {formula:Ho2(SeO3)3,spaceGroup:P6_3/m,id:mp-768920} |
| RD_442142912008_000 | computation | Reference Data From Materials Project: {formula:Zr6CI14,spaceGroup:Cmce,id:mp-28344} |
| RD_442152901929_000 | computation | Reference Data From Materials Project: {formula:SmSi3Rh5,spaceGroup:P6_3/m,id:mp-21780} |
| RD_442171357519_000 | computation | Reference Data From Materials Project: {formula:Ba3NiRu2O9,spaceGroup:P6_3/mmc,id:mp-25719} |
| RD_442174865197_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P2_1/m,id:mp-779024} |
| RD_442177913926_000 | computation | Reference Data From Materials Project: {formula:Pr4(GeS4)3,spaceGroup:R3c,id:mp-542269} |
| RD_442195891007_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_442197704945_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu3(ClO2)2,spaceGroup:I4/mmm,id:mp-23085} |
| RD_442204478912_000 | computation | Reference Data From Materials Project: {formula:Li5V2Cr2O8,spaceGroup:C2/m,id:mp-764149} |
| RD_442216213792_000 | computation | Reference Data From Materials Project: {formula:Yb(MnAs)2,spaceGroup:P-3m1,id:mp-9592} |
| RD_442234265091_000 | computation | Reference Data From Materials Project: {formula:YbBa2SbO6,spaceGroup:Fm-3m,id:mp-14294} |
| RD_442235697692_000 | computation | Reference Data From Materials Project: {formula:Sn2P3O10,spaceGroup:P2_1/m,id:mp-26944} |
| RD_442240451325_000 | computation | Reference Data From Materials Project: {formula:NbIr3,spaceGroup:Pm-3m,id:mp-1339} |
| RD_442251718812_000 | computation | Reference Data From Materials Project: {formula:ScSnPt2,spaceGroup:Fm-3m,id:mp-30844} |
| RD_442279053634_000 | computation | Reference Data From Materials Project: {formula:K3H8RhC4(ClO6)2,spaceGroup:C2/m,id:mp-753955} |
| RD_442296523744_000 | computation | Reference Data From Materials Project: {formula:SrN6,spaceGroup:Fddd,id:mp-2131} |
| RD_442314350622_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:F-43m,id:mp-2624} |
| RD_442316442784_000 | computation | Reference Data From Materials Project: {formula:UTe2,spaceGroup:Immm,id:mp-666} |
| RD_442320750382_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:P2_1,id:mp-673126} |
| RD_442338145538_000 | computation | Reference Data From Materials Project: {formula:LiAlGe,spaceGroup:F-43m,id:mp-5920} |
| RD_442351213491_000 | computation | Reference Data From Materials Project: {formula:TiGa2O5,spaceGroup:Cmcm,id:mp-760501} |
| RD_442369366866_000 | computation | ClK 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_442371538042_000 | computation | Reference Data From Materials Project: {formula:TiSbRu,spaceGroup:F-43m,id:mp-31458} |
| RD_442380320001_000 | computation | Reference Data From Materials Project: {formula:SrSc2O4,spaceGroup:Cmcm,id:mp-756354} |
| RD_442387855113_000 | computation | Reference Data From Materials Project: {formula:Sb2Pt,spaceGroup:Pa3,id:mp-562} |
| RD_442389513670_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:C2/c,id:mp-763508} |
| RD_442394193785_000 | computation | Reference Data From Materials Project: {formula:Gd(PO3)3,spaceGroup:C2/c,id:mp-579125} |
| RD_442406684262_000 | computation | Reference Data From Materials Project: {formula:Lu2Pt2O7,spaceGroup:Fd-3m,id:mp-753414} |
| RD_442408914273_000 | computation | Reference Data From Materials Project: {formula:Cr7Ni20Mo3,spaceGroup:P1,id:mp-768498} |
| RD_442410081094_000 | computation | Reference Data From Materials Project: {formula:Pr3SnC,spaceGroup:Pm-3m,id:mp-20543} |
| RD_442419303572_000 | computation | Reference Data From Materials Project: {formula:La7Ni3,spaceGroup:P6_3mc,id:mp-573855} |
| RD_442454048794_000 | computation | Reference Data From Materials Project: {formula:YInPd2,spaceGroup:Fm-3m,id:mp-568880} |
| RD_442458273906_000 | computation | Reference Data From Materials Project: {formula:Zr2O,spaceGroup:Pn-3m,id:mp-10735} |
| RD_442462573391_000 | computation | Reference Data From Materials Project: {formula:Fe9Cu9S16,spaceGroup:P-42m,id:mp-504587} |
| RD_442466338358_000 | computation | Reference Data From Materials Project: {formula:CsIO3,spaceGroup:Pm-3m,id:mp-613384} |
| RD_442474486429_000 | computation | Reference Data From Materials Project: {formula:Mg3WO6,spaceGroup:P2_1/c,id:mp-778733} |
| RD_442476257862_000 | computation | Reference Data From Materials Project: {formula:IF7,spaceGroup:P1,id:mp-685157} |
| RD_442482371634_000 | computation | Reference Data From Materials Project: {formula:Pr2CdPd2,spaceGroup:P4/mbm,id:mp-12974} |
| RD_442485752209_000 | computation | Reference Data From Materials Project: {formula:SmSI,spaceGroup:R-3m,id:mp-541073} |
| RD_442489500295_000 | computation | Reference Data From Materials Project: {formula:K4PH5Se3O16,spaceGroup:P-1,id:mp-677734} |
| RD_442503109016_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pcmn,id:mp-25449} |
| RD_442504021699_000 | computation | Reference Data From Materials Project: {formula:NaHoGeO4,spaceGroup:Pcmn,id:mp-18334} |
| RD_442536573582_000 | computation | Reference Data From Materials Project: {formula:Li2V3WO8,spaceGroup:P6_3mc,id:mp-775204} |
| RD_442554992581_000 | computation | Reference Data From Materials Project: {formula:Y2C3,spaceGroup:I-43d,id:mp-1695} |
| RD_442560266261_000 | computation | Reference Data From Materials Project: {formula:TiS2,spaceGroup:R-3m,id:mp-558110} |
| RD_442588783424_000 | computation | Reference Data From Materials Project: {formula:Li3P2WO8,spaceGroup:P2_1/c,id:mp-763550} |
| RD_442619912890_000 | computation | Reference Data From Materials Project: {formula:MgZnAu2,spaceGroup:Fm-3m,id:mp-864922} |
| RD_442620740640_000 | computation | Reference Data From Materials Project: {formula:In(HO)3,spaceGroup:P1,id:mp-757982} |
| RD_442629361085_000 | computation | Reference Data From Materials Project: {formula:Zr3N2O3,spaceGroup:Cmc2_1,id:mp-754659} |
| RD_442659177417_000 | computation | Reference Data From Materials Project: {formula:Cr2H21I7(N2O)3,spaceGroup:Pnma,id:mp-765147} |
| RD_442671191038_000 | computation | Reference Data From Materials Project: {formula:HoPt2,spaceGroup:Fd-3m,id:mp-2579} |
| RD_442685699320_000 | computation | Reference Data From Materials Project: {formula:MgTaOs2,spaceGroup:Fm-3m,id:mp-866071} |
| RD_442691279376_000 | computation | Reference Data From Materials Project: {formula:ZnNi2Ge,spaceGroup:Fm-3m,id:mp-16358} |
| RD_442694150598_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:P2_13,id:mp-672234} |
| RD_442707006301_000 | computation | Reference Data From Materials Project: {formula:Ho2Mg,spaceGroup:Ccmm,id:mp-863701} |
| RD_442708185658_000 | computation | Reference Data From Materials Project: {formula:KPt2S3,spaceGroup:R-3m,id:mp-30533} |
| RD_442729542729_000 | computation | Reference Data From Materials Project: {formula:K5CuAs2,spaceGroup:P6_3/mmc,id:mp-14623} |
| RD_442743685534_000 | computation | Reference Data From Materials Project: {formula:PmZn3,spaceGroup:P6_3/mmc,id:mp-862732} |
| RD_442747939410_000 | computation | Reference Data From Materials Project: {formula:Na3GaS3,spaceGroup:P2_1/c,id:mp-561130} |
| RD_442759007164_000 | computation | Reference Data From Materials Project: {formula:Np(CoSi)2,spaceGroup:I4/mmm,id:mp-21130} |
| RD_442765955788_000 | computation | Reference Data From Materials Project: {formula:Tm2GeO5,spaceGroup:C2/c,id:mp-770409} |
| RD_442776991600_000 | computation | Reference Data From Materials Project: {formula:In14Ga3Pt2O8F15,spaceGroup:R-3,id:mp-40373} |
| RD_442782818571_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1/c,id:mp-31648} |
| RD_442785753835_000 | computation | Reference Data From Materials Project: {formula:MgH2,spaceGroup:Pcab,id:mp-568441} |
| RD_442805945072_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_442810098545_000 | computation | Reference Data From Materials Project: {formula:ScSnAu,spaceGroup:P6_3mc,id:mp-6919} |
| RD_442813504423_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:P2_1,id:mp-755835} |
| RD_442817275774_000 | computation | Reference Data From Materials Project: {formula:CaHgPb,spaceGroup:P6_3/mmc,id:mp-20879} |
| RD_442827927720_000 | computation | Reference Data From Materials Project: {formula:Na3As,spaceGroup:P6_3/mmc,id:mp-1136} |
| RD_442841981657_000 | computation | Reference Data From Materials Project: {formula:TaSbRu,spaceGroup:F-43m,id:mp-31454} |
| RD_442847516654_000 | computation | Reference Data From Materials Project: {formula:ScNiBi,spaceGroup:F-43m,id:mp-30459} |
| RD_442849610147_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)4,spaceGroup:P-1,id:mp-772304} |
| RD_442855190996_000 | computation | FeNb in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_442869135127_000 | computation | Reference Data From Materials Project: {formula:Dy(SiNi)2,spaceGroup:I4/mmm,id:mp-4692} |
| RD_442878979394_000 | computation | Reference Data From Materials Project: {formula:Ce5Al2Ru3,spaceGroup:I2_13,id:mp-865967} |
| RD_442880385043_000 | computation | Reference Data From Materials Project: {formula:Yb2BiAu,spaceGroup:Fm-3m,id:mp-865800} |
| RD_442881204251_000 | computation | Reference Data From Materials Project: {formula:Pm2GeAu,spaceGroup:Fm-3m,id:mp-863684} |
| RD_442882392699_000 | computation | Reference Data From Materials Project: {formula:AcSe3,spaceGroup:P6_3/mmc,id:mp-867800} |
| RD_442904986734_000 | computation | Reference Data From Materials Project: {formula:U5Ge4,spaceGroup:P6_3/mcm,id:mp-505302} |
| RD_442909106944_000 | computation | Reference Data From Materials Project: {formula:Zr(MoO4)2,spaceGroup:P-31c,id:mp-704604} |
| RD_442913270935_000 | computation | Reference Data From Materials Project: {formula:Fe3Cu2Sn(PO4)6,spaceGroup:R3,id:mp-775965} |
| RD_442926899501_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764540} |
| RD_442933475993_000 | computation | Reference Data From Materials Project: {formula:Ba2Co9O14,spaceGroup:R-3m,id:mp-510717} |
| RD_442937221556_000 | computation | OTi in AFLOW crystal prototype A2B_mP12_14_2e_e (Baddeleyite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_442959855117_000 | computation | Reference Data From Materials Project: {formula:EuRhO3,spaceGroup:Pbnm,id:mp-19801} |
| RD_442983754301_000 | computation | Reference Data From Materials Project: {formula:KCu(CN)2,spaceGroup:P2_1/c,id:mp-6802} |
| RD_442991687471_000 | computation | Reference Data From Materials Project: {formula:NbInPt,spaceGroup:F-43m,id:mp-961708} |
| RD_443008804763_000 | computation | Reference Data From Materials Project: {formula:Na5CuO4,spaceGroup:Pmmn,id:mp-754584} |
| RD_443014409401_000 | computation | Reference Data From Materials Project: {formula:Sr4Fe6O13,spaceGroup:I2cb,id:mp-652195} |
| RD_443015548381_000 | computation | Reference Data From Materials Project: {formula:NbCrGe,spaceGroup:P-62m,id:mp-21440} |
| RD_443024503411_000 | computation | Reference Data From Materials Project: {formula:Ti5Re24,spaceGroup:I-43m,id:mp-518} |
| RD_443036345542_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_1,id:mp-625850} |
| RD_443048576473_000 | computation | Reference Data From Materials Project: {formula:Ba(ZnAs)2,spaceGroup:I4/mmm,id:mp-570198} |
| RD_443057548619_000 | computation | Reference Data From Materials Project: {formula:TaBO4,spaceGroup:I4_1/amd,id:mp-4624} |
| RD_443085260429_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_752437842428_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_752437842428_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_443091727161_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-770120} |
| RD_443137579074_000 | computation | Reference Data From Materials Project: {formula:CaPd,spaceGroup:Pm-3m,id:mp-213} |
| RD_443141424117_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557346} |
| RD_443163926355_000 | computation | Reference Data From Materials Project: {formula:Er3SiCuS7,spaceGroup:P6_3,id:mp-558980} |
| RD_443172644956_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:R-3,id:mp-6814} |
| RD_443204866438_000 | computation | Reference Data From Materials Project: {formula:ErMgSn,spaceGroup:I4/mmm,id:mp-862993} |
| RD_443225286291_000 | computation | Reference Data From Materials Project: {formula:UGa3Ni,spaceGroup:I-4m2,id:mp-31428} |
| RD_443240763693_000 | computation | Reference Data From Materials Project: {formula:InAg(PS3)2,spaceGroup:P-31c,id:mp-22661} |
| RD_443311486144_000 | computation | Reference Data From Materials Project: {formula:Hg3AsSe4Br,spaceGroup:P6_3mc,id:mp-567949} |
| RD_443329141598_000 | computation | Reference Data From Materials Project: {formula:Sr(Ni2B)6,spaceGroup:R-3m,id:mp-16830} |
| RD_443339217798_000 | computation | Reference Data From Materials Project: {formula:Cu2PbO2,spaceGroup:C2/c,id:mp-29396} |
| RD_443348422911_000 | computation | Reference Data From Materials Project: {formula:Y5CuPb3,spaceGroup:P6_3/mcm,id:mp-646750} |
| RD_443352885621_000 | computation | Reference Data From Materials Project: {formula:K2PdSe10,spaceGroup:I-42d,id:mp-505138} |
| RD_443355574065_000 | computation | Reference Data From Materials Project: {formula:YbSe,spaceGroup:Fm-3m,id:mp-286} |
| RD_443359113666_000 | computation | Reference Data From Materials Project: {formula:VSb,spaceGroup:P6_3/mmc,id:mp-7821} |
| RD_443371751126_000 | computation | Reference Data From Materials Project: {formula:ScNiGe,spaceGroup:Pmnb,id:mp-7066} |
| RD_443406159512_000 | computation | Reference Data From Materials Project: {formula:SrVO3,spaceGroup:Pm-3m,id:mp-18717} |
| RD_443406952701_000 | computation | Reference Data From Materials Project: {formula:GdGa3,spaceGroup:P6_3/mmc,id:mp-865386} |
| RD_443428762340_000 | computation | Reference Data From Materials Project: {formula:K3Ta3Si2O13,spaceGroup:P-62m,id:mp-16855} |
| RD_443430819872_000 | computation | Reference Data From Materials Project: {formula:BaCl2,spaceGroup:Fm-3m,id:mp-568662} |
| RD_443431336928_000 | computation | Reference Data From Materials Project: {formula:Rb2MgO2,spaceGroup:Pbcn,id:mp-756372} |
| RD_443442174606_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:C2/c,id:mp-759289} |
| RD_443452528076_000 | computation | Reference Data From Materials Project: {formula:Li2MgIn,spaceGroup:Fm-3m,id:mp-12128} |
| RD_443463753028_000 | computation | Reference Data From Materials Project: {formula:SrIn2Rh,spaceGroup:Cmcm,id:mp-542537} |
| RD_443490079372_000 | computation | Reference Data From Materials Project: {formula:EuLiTl2,spaceGroup:Fm-3m,id:mp-865175} |
| RD_443490228217_000 | computation | Reference Data From Materials Project: {formula:Yb(SiRh)2,spaceGroup:I4/mmm,id:mp-10626} |
| RD_443493504611_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_443503624694_000 | computation | Reference Data From Materials Project: {formula:ErAs,spaceGroup:Fm-3m,id:mp-1688} |
| RD_443511126416_000 | computation | Reference Data From Materials Project: {formula:Li8Mn(O2F)2,spaceGroup:Ccm2_1,id:mp-763831} |
| RD_443527167578_000 | computation | Reference Data From Materials Project: {formula:Mo2AsH18C6NO12,spaceGroup:P2_1/c,id:mp-744843} |
| RD_443565406755_000 | computation | Reference Data From Materials Project: {formula:Ca(IO3)2,spaceGroup:P2_1/c,id:mp-27535} |
| RD_443617827244_000 | computation | Reference Data From Materials Project: {formula:Na6ZnO4,spaceGroup:P6_3mc,id:mp-7664} |
| RD_443639174092_000 | computation | Reference Data From Materials Project: {formula:PW5O17,spaceGroup:P2_12_12_1,id:mp-558307} |
| RD_443661230896_000 | computation | Reference Data From Materials Project: {formula:La5Si3,spaceGroup:I4/mcm,id:mp-10961} |
| RD_443667003647_000 | computation | Reference Data From Materials Project: {formula:ZnAg,spaceGroup:Pm-3m,id:mp-1912} |
| RD_443680446448_000 | computation | Reference Data From Materials Project: {formula:Zn13Co,spaceGroup:C2/m,id:mp-30568} |
| RD_443690299858_000 | computation | Reference Data From Materials Project: {formula:YNi2,spaceGroup:Fd-3m,id:mp-1019} |
| RD_443717196287_000 | computation | Reference Data From Materials Project: {formula:NdB2Ru3,spaceGroup:P6/mmm,id:mp-7099} |
| RD_443732020613_000 | computation | Reference Data From Materials Project: {formula:BeCrRu2,spaceGroup:Fm-3m,id:mp-867837} |
| RD_443742012420_000 | computation | Reference Data From Materials Project: {formula:Na5ReO6,spaceGroup:C2/m,id:mp-656662} |
| RD_443743245410_000 | computation | Reference Data From Materials Project: {formula:Rb2Mo3O10,spaceGroup:C2/c,id:mp-559198} |
| RD_443751774041_000 | computation | Reference Data From Materials Project: {formula:AgCl,spaceGroup:Ccmm,id:mp-570858} |
| RD_443766709014_000 | computation | Reference Data From Materials Project: {formula:Ba4Y2Cu4W2O17,spaceGroup:P1,id:mp-741593} |
| RD_443800310642_000 | computation | Reference Data From Materials Project: {formula:Li7Cr7P6(O8F)3,spaceGroup:P1,id:mp-763893} |
| RD_443800682553_000 | computation | Reference Data From Materials Project: {formula:Tb2La2O7,spaceGroup:Fd-3m,id:mp-755226} |
| RD_443804885956_000 | computation | Reference Data From Materials Project: {formula:Gd2Tl,spaceGroup:P6_3/mmc,id:mp-579628} |
| RD_443818368318_000 | computation | Reference Data From Materials Project: {formula:Cr3(P2O7)2,spaceGroup:P-1,id:mp-569271} |
| RD_443819258505_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770263} |
| RD_443833467688_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:P1,id:mp-779946} |
| RD_443849985085_000 | computation | Reference Data From Materials Project: {formula:Ni10SnP3,spaceGroup:P-3m1,id:mp-29885} |
| RD_443861995750_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Ccmm,id:mp-11228} |
| RD_443864207159_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)3,spaceGroup:C2/c,id:mp-32016} |
| RD_443885128651_000 | computation | Reference Data From Materials Project: {formula:KZnAs,spaceGroup:P6_3/mmc,id:mp-7421} |
| RD_443885617350_000 | computation | Reference Data From Materials Project: {formula:Mg2VBiO6,spaceGroup:Ccmm,id:mp-25139} |
| RD_443885675967_000 | computation | Reference Data From Materials Project: {formula:DyMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13225} |
| RD_443894077704_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_443897701447_000 | computation | CdTe 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_443900130187_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_443915858373_000 | computation | Reference Data From Materials Project: {formula:LuRh3,spaceGroup:Pm-3m,id:mp-865802} |
| RD_443922110492_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:Ia-3d,id:mp-540385} |
| RD_443950963242_000 | computation | Reference Data From Materials Project: {formula:K2CrO4,spaceGroup:P2_1/c,id:mp-775274} |
| RD_443983465997_000 | computation | Reference Data From Materials Project: {formula:BClF6,spaceGroup:P2_1/c,id:mp-23398} |
| RD_443992309804_000 | computation | Reference Data From Materials Project: {formula:Ba2NiMoO6,spaceGroup:Fm-3m,id:mp-561738} |
| RD_444000380555_000 | computation | Reference Data From Materials Project: {formula:Ge3Mo5C,spaceGroup:P6_3/mcm,id:mp-18021} |
| RD_444010081681_000 | computation | Reference Data From Materials Project: {formula:Ba3LuRu2O9,spaceGroup:P6_3/mmc,id:mp-555246} |
| RD_444037069839_000 | computation | Reference Data From Materials Project: {formula:Ni19Se20,spaceGroup:P-1,id:mp-685124} |
| RD_444053224687_000 | computation | Reference Data From Materials Project: {formula:LiHoIn2,spaceGroup:Fm-3m,id:mp-862676} |
| RD_444053345580_000 | computation | Reference Data From Materials Project: {formula:Li5FeO3F,spaceGroup:C2/m,id:mp-764644} |
| RD_444062182707_000 | computation | Reference Data From Materials Project: {formula:CsTiNb(O2F)2,spaceGroup:C2,id:mp-684745} |
| RD_444067767078_000 | computation | Reference Data From Materials Project: {formula:V3P4PbO17,spaceGroup:P2_12_12_1,id:mp-699581} |
| RD_444074274252_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:P2_1/c,id:mp-765584} |
| RD_444075891818_000 | computation | Reference Data From Materials Project: {formula:Re2H6PbC(NO5)2,spaceGroup:P2_1/c,id:mp-774283} |
| RD_444088290287_000 | computation | Reference Data From Materials Project: {formula:Lu3TlC,spaceGroup:Pm-3m,id:mp-10607} |
| RD_444099353671_000 | computation | Reference Data From Materials Project: {formula:NaNdTiO4,spaceGroup:P4/nmm,id:mp-20980} |
| RD_444107492915_000 | computation | Reference Data From Materials Project: {formula:K2SO4,spaceGroup:Pmnb,id:mp-4529} |
| RD_444108194322_000 | computation | LaO 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_444120031479_000 | computation | Reference Data From Materials Project: {formula:YbLi2Si,spaceGroup:Fm-3m,id:mp-866191} |
| RD_444131186811_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:R-3c,id:mp-568584} |
| RD_444132284712_000 | computation | Reference Data From Materials Project: {formula:K3BeF5,spaceGroup:I4/mcm,id:mp-17895} |
| RD_444141878637_000 | computation | Reference Data From Materials Project: {formula:CdGeO3,spaceGroup:Pbnm,id:mp-13003} |
| RD_444157076241_000 | computation | AlFe in AFLOW crystal prototype AB3_cF16_225_a_bc (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_444162051466_000 | computation | Reference Data From Materials Project: {formula:K2Ce(PO4)2,spaceGroup:I4_1/amd,id:mp-560528} |
| RD_444169990849_000 | computation | Reference Data From Materials Project: {formula:Cs2H4Pt,spaceGroup:P4_2/mnm,id:mp-643010} |
| RD_444174687004_000 | computation | Reference Data From Materials Project: {formula:SrCaSi,spaceGroup:Pmnb,id:mp-7084} |
| RD_444245404742_000 | computation | Reference Data From Materials Project: {formula:Li4FeOF4,spaceGroup:I4/m,id:mp-849664} |
| RD_444330833728_000 | computation | Reference Data From Materials Project: {formula:LiLa2HO3,spaceGroup:Immm,id:mp-24148} |
| RD_444333052887_000 | computation | Reference Data From Materials Project: {formula:ErMn2,spaceGroup:Fd-3m,id:mp-571090} |
| RD_444340271370_000 | computation | Reference Data From Materials Project: {formula:Na3GaS3,spaceGroup:P2_1/c,id:mp-18165} |
| RD_444345182007_000 | computation | Reference Data From Materials Project: {formula:NdOF,spaceGroup:F-43m,id:mp-35208} |
| RD_444362926419_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:Pnam,id:mp-775847} |
| RD_444373449900_000 | computation | Reference Data From Materials Project: {formula:U2N3,spaceGroup:Ia3,id:mp-22387} |
| RD_444374472654_000 | computation | Reference Data From Materials Project: {formula:BaDy2ZnO5,spaceGroup:Pmcn,id:mp-6643} |
| RD_444377796190_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:P2/m,id:mp-780685} |
| RD_444411820353_000 | computation | Reference Data From Materials Project: {formula:Rb2Ag4S3,spaceGroup:C2/m,id:mp-510240} |
| RD_444416720784_000 | computation | Reference Data From Materials Project: {formula:Li3Si3Ag2,spaceGroup:P4_2/nnm,id:mp-29165} |
| RD_444427269508_000 | computation | Reference Data From Materials Project: {formula:Ho2S3,spaceGroup:Pmcn,id:mp-8956} |
| RD_444437064395_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2CuO6,spaceGroup:C2/m,id:mp-773288} |
| RD_444445513277_000 | computation | Reference Data From Materials Project: {formula:Mg4As6Ir7,spaceGroup:Im-3m,id:mp-16544} |
| RD_444446476524_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_444452713874_000 | computation | Reference Data From Materials Project: {formula:Ta2Cd(P2O7)3,spaceGroup:Pbnm,id:mp-559692} |
| RD_444498172294_000 | computation | Reference Data From Materials Project: {formula:Sr(AlCl4)2,spaceGroup:I4_1/acd,id:mp-569869} |
| RD_444499979386_000 | computation | Reference Data From Materials Project: {formula:Er2AlSi2,spaceGroup:Immm,id:mp-10529} |
| RD_444506823144_000 | computation | Reference Data From Materials Project: {formula:TbInCu4,spaceGroup:F-43m,id:mp-22229} |
| RD_444537655534_000 | computation | Reference Data From Materials Project: {formula:Ce(MnGe)2,spaceGroup:I4/mmm,id:mp-21089} |
| RD_444557421117_000 | computation | Reference Data From Materials Project: {formula:RbMoPClO5,spaceGroup:P4/nmm,id:mp-566165} |
| RD_444561504833_000 | computation | Reference Data From Materials Project: {formula:Y6RuI10,spaceGroup:P-1,id:mp-28862} |
| RD_444566089286_000 | computation | Reference Data From Materials Project: {formula:NdCo4B,spaceGroup:P6/mmm,id:mp-3689} |
| RD_444612972342_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-782643} |
| RD_444667742751_000 | computation | Reference Data From Materials Project: {formula:LiTcO3,spaceGroup:Pm-3m,id:mp-862870} |
| RD_444675882510_000 | computation | MgSi in AFLOW crystal prototype A2B_hP6_194_ac_d (Ni2In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_444678480552_000 | computation | Reference Data From Materials Project: {formula:In(PO3)3,spaceGroup:Cc,id:mp-14535} |
| RD_444705350568_000 | computation | Reference Data From Materials Project: {formula:Cs(AsRh)2,spaceGroup:I4/mmm,id:mp-569012} |
| RD_444764543137_000 | computation | Reference Data From Materials Project: {formula:HfMoSe,spaceGroup:F-43m,id:mp-631294} |
| RD_444765068257_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2CoO6,spaceGroup:P-1,id:mp-779065} |
| RD_444833608391_000 | computation | Reference Data From Materials Project: {formula:HoNbRu2,spaceGroup:Fm-3m,id:mp-866112} |
| RD_444860802246_000 | computation | Reference Data From Materials Project: {formula:TbInCu2,spaceGroup:Fm-3m,id:mp-22685} |
| RD_444871275318_000 | computation | Reference Data From Materials Project: {formula:ScUTc2,spaceGroup:Fm-3m,id:mp-867858} |
| RD_444913319092_000 | computation | Reference Data From Materials Project: {formula:SmCuPb,spaceGroup:P6_3mc,id:mp-20637} |
| RD_444915021779_000 | computation | Reference Data From Materials Project: {formula:CaP,spaceGroup:P-62m,id:mp-1345} |
| RD_444930527748_000 | computation | Reference Data From Materials Project: {formula:DyAl,spaceGroup:Pmca,id:mp-433} |
| RD_444980026668_000 | computation | Reference Data From Materials Project: {formula:RbGa3,spaceGroup:I-4m2,id:mp-31493} |
| RD_444980832808_000 | computation | Reference Data From Materials Project: {formula:ErTaRu2,spaceGroup:Fm-3m,id:mp-863679} |
| RD_444984103056_000 | computation | Reference Data From Materials Project: {formula:K3Na(SeO4)2,spaceGroup:P-3m1,id:mp-8696} |
| RD_444986645613_000 | computation | Reference Data From Materials Project: {formula:PrBPt4,spaceGroup:P6/mmm,id:mp-13483} |
| RD_444999022301_000 | computation | Reference Data From Materials Project: {formula:Tl2CdGeTe4,spaceGroup:I-42m,id:mp-568890} |
| RD_445039167144_000 | computation | Reference Data From Materials Project: {formula:Li4SbTe2WO12,spaceGroup:P1,id:mp-765930} |
| RD_445082495516_000 | computation | Reference Data From Materials Project: {formula:LiMgN,spaceGroup:F-43m,id:mp-37906} |
| RD_445087415639_000 | computation | Reference Data From Materials Project: {formula:Sr5Sn3,spaceGroup:I4/mcm,id:mp-17720} |
| RD_445106716884_000 | computation | Reference Data From Materials Project: {formula:TlFeBr3,spaceGroup:Pmnb,id:mp-504821} |
| RD_445117712988_000 | computation | Reference Data From Materials Project: {formula:V3Pt,spaceGroup:Pm-3n,id:mp-2211} |
| RD_445130989499_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764547} |
| RD_445136318869_000 | computation | Reference Data From Materials Project: {formula:Sm2WO6,spaceGroup:P2_12_12_1,id:mp-770406} |
| RD_445156437213_000 | computation | Reference Data From Materials Project: {formula:CsRe3(O3F5)2,spaceGroup:P-1,id:mp-541867} |
| RD_445161911335_000 | computation | N in AFLOW crystal prototype A_hR16_167_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_445209327990_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:R-3c,id:mp-31652} |
| RD_445212944583_000 | computation | Reference Data From Materials Project: {formula:K3NdV2O8,spaceGroup:P2_1/m,id:mp-19584} |
| RD_445212973407_000 | computation | Reference Data From Materials Project: {formula:CaTeO4,spaceGroup:Pnca,id:mp-12221} |
| RD_445252714665_000 | computation | Reference Data From Materials Project: {formula:Hf5CoAs3,spaceGroup:Pmcn,id:mp-505333} |
| RD_445260877894_000 | computation | Reference Data From Materials Project: {formula:Mn2VGa,spaceGroup:Fm-3m,id:mp-21235} |
| RD_445267341578_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763476} |
| RD_445270491110_000 | computation | Reference Data From Materials Project: {formula:Na2TiF6,spaceGroup:P-3m1,id:mp-18075} |
| RD_445273826535_000 | computation | Reference Data From Materials Project: {formula:VFe(PO4)2,spaceGroup:R3,id:mp-773926} |
| RD_445277236630_000 | computation | Reference Data From Materials Project: {formula:Y(FeO2)2,spaceGroup:C2/m,id:mp-566634} |
| RD_445277690927_000 | computation | Reference Data From Materials Project: {formula:RbLiH12Se3N4,spaceGroup:C2/c,id:mp-866716} |
| RD_445278440825_000 | computation | Reference Data From Materials Project: {formula:ZnCrH15N5Cl4F,spaceGroup:Ccm2_1,id:mp-744625} |
| RD_445306831359_000 | computation | Reference Data From Materials Project: {formula:DyMgAu2,spaceGroup:Fm-3m,id:mp-867762} |
| RD_445333341188_000 | computation | Reference Data From Materials Project: {formula:TlPd3,spaceGroup:Pm-3m,id:mp-569785} |
| RD_445333491169_000 | computation | Reference Data From Materials Project: {formula:YAgTe2,spaceGroup:P-42_1m,id:mp-12903} |
| RD_445352079255_000 | computation | Reference Data From Materials Project: {formula:KPr(PO3)4,spaceGroup:C2/c,id:mp-541601} |
| RD_445353988748_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-778654} |
| RD_445357253352_000 | computation | Reference Data From Materials Project: {formula:Gd13Ge6O31F,spaceGroup:R3,id:mp-651087} |
| RD_445381468944_000 | computation | Reference Data From Materials Project: {formula:CdSeO4,spaceGroup:Cmcm,id:mp-761036} |
| RD_445392836240_000 | computation | Reference Data From Materials Project: {formula:NbGaNi2,spaceGroup:Fm-3m,id:mp-3539} |
| RD_445423466031_000 | computation | Reference Data From Materials Project: {formula:YbZnAu2,spaceGroup:Fm-3m,id:mp-865431} |
| RD_445432961387_000 | computation | Reference Data From Materials Project: {formula:KLiH4S2(NO3)2,spaceGroup:P2_1,id:mp-699460} |
| RD_445433990826_000 | computation | AlTi 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_445449211331_000 | computation | Reference Data From Materials Project: {formula:Dy2TiO5,spaceGroup:P1,id:mp-674521} |
| RD_445450096348_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:Fd-3m,id:mp-851027} |
| RD_445453249007_000 | computation | Reference Data From Materials Project: {formula:Li3BN2,spaceGroup:P4_2/mnm,id:mp-8926} |
| RD_445460775215_000 | computation | Reference Data From Materials Project: {formula:NiH18C4S6(N2O)4,spaceGroup:P2_12_12_1,id:mp-744395} |
| RD_445465392677_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pbn2_1,id:mp-543100} |
| RD_445470831234_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2OF4,spaceGroup:P1,id:mp-763797} |
| RD_445472218920_000 | computation | Reference Data From Materials Project: {formula:LiCo3(P3O10)2,spaceGroup:C222_1,id:mp-31568} |
| RD_445490553155_000 | computation | Reference Data From Materials Project: {formula:Y2(SeO4)3,spaceGroup:C2/c,id:mp-769207} |
| RD_445493425256_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556989} |
| RD_445527615847_000 | computation | Reference Data From Materials Project: {formula:LiPd,spaceGroup:Pm-3m,id:mp-2743} |
| RD_445531323708_000 | computation | Reference Data From Materials Project: {formula:HgH10C3Br3N,spaceGroup:P2_1/c,id:mp-571511} |
| RD_445535635920_000 | computation | Reference Data From Materials Project: {formula:Ta2Sn2O7,spaceGroup:Fd-3m,id:mp-3593} |
| RD_445541085819_000 | computation | Reference Data From Materials Project: {formula:Sr3(BO3)2,spaceGroup:R-3c,id:mp-16432} |
| RD_445542028773_000 | computation | Reference Data From Materials Project: {formula:PdO,spaceGroup:Pm-3m,id:mp-603251} |
| RD_445590815241_000 | computation | Reference Data From Materials Project: {formula:Eu5P3ClO12,spaceGroup:P6_3/m,id:mp-647532} |
| RD_445616936489_000 | computation | Reference Data From Materials Project: {formula:Ba3CaSb2O9,spaceGroup:C2/c,id:mp-554817} |
| RD_445631539200_000 | computation | Reference Data From Materials Project: {formula:YPO4,spaceGroup:I4_1/amd,id:mp-5132} |
| RD_445640178079_000 | computation | Reference Data From Materials Project: {formula:Mg2SiCu3,spaceGroup:P6_3/mmc,id:mp-10746} |
| RD_445641996613_000 | computation | Reference Data From Materials Project: {formula:CdNi,spaceGroup:Fd-3m,id:mp-11310} |
| RD_445665973584_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_445667131845_000 | computation | Reference Data From Materials Project: {formula:W3O8,spaceGroup:Cm,id:mp-715557} |
| RD_445677939670_000 | computation | Reference Data From Materials Project: {formula:Ba4Y(CuO3)3,spaceGroup:Pm-3n,id:mp-643409} |
| RD_445689669519_000 | computation | Reference Data From Materials Project: {formula:Ho4C5,spaceGroup:Pmcb,id:mp-15238} |
| RD_445698486001_000 | computation | Reference Data From Materials Project: {formula:Ba2YI7,spaceGroup:P2_1/c,id:mp-768295} |
| RD_445726149170_000 | computation | Reference Data From Materials Project: {formula:LiSbRh2,spaceGroup:Fm-3m,id:mp-861667} |
| RD_445741575010_000 | computation | Reference Data From Materials Project: {formula:Cs4Cu3F10,spaceGroup:C2/m,id:mp-505031} |
| RD_445780170199_000 | computation | Reference Data From Materials Project: {formula:Al2B2Ru3,spaceGroup:Cmmm,id:mp-29674} |
| RD_445780820531_000 | computation | Reference Data From Materials Project: {formula:Li3Ni5O8,spaceGroup:R-3m,id:mp-771980} |
| RD_445782519503_000 | computation | Reference Data From Materials Project: {formula:TbInCo2,spaceGroup:Pmmb,id:mp-20346} |
| RD_445797701107_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_325667251984_000 and ClusterEnergyAndForces_7atom_Si__TE_325667251984_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_445812995008_000 | computation | Reference Data From Materials Project: {formula:H5CSN2ClO4,spaceGroup:P-1,id:mp-707816} |
| RD_445813633899_000 | computation | Reference Data From Materials Project: {formula:Sm3Ge5,spaceGroup:Fd2d,id:mp-580126} |
| RD_445846715939_000 | computation | Reference Data From Materials Project: {formula:KSn2F5,spaceGroup:P1,id:mp-686016} |
| RD_445869813603_000 | computation | OSi in AFLOW crystal prototype A2B_oC24_20_abc_c (Orthorhombic Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_445873327732_000 | computation | Reference Data From Materials Project: {formula:LiNiCSO7,spaceGroup:P2_1,id:mp-770369} |
| RD_445897985359_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_445901118096_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_445904679090_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:Fm-3m,id:mp-114} |
| RD_445908982364_000 | computation | Reference Data From Materials Project: {formula:Ba2NaNb5O15,spaceGroup:P4bm,id:mp-15983} |
| RD_445909243207_000 | computation | Reference Data From Materials Project: {formula:Sm2Se3,spaceGroup:I-42d,id:mp-32594} |
| RD_445941748367_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_445971990141_000 | computation | Reference Data From Materials Project: {formula:LaGeOs,spaceGroup:F-43m,id:mp-631288} |
| RD_445982042471_000 | computation | Reference Data From Materials Project: {formula:Cs2MgFe(CN)6,spaceGroup:Fm-3m,id:mp-7331} |
| RD_446013511238_000 | computation | Reference Data From Materials Project: {formula:Nb5O12F,spaceGroup:Pbmm,id:mp-759636} |
| RD_446026922181_000 | computation | Reference Data From Materials Project: {formula:Li7FeO5F,spaceGroup:P1,id:mp-765002} |
| RD_446034211869_000 | computation | Reference Data From Materials Project: {formula:InGaO3,spaceGroup:P6_3/mmc,id:mp-8098} |
| RD_446044212100_000 | computation | Reference Data From Materials Project: {formula:ZrCoSb,spaceGroup:F-43m,id:mp-22377} |
| RD_446098332447_000 | computation | Reference Data From Materials Project: {formula:Ba3Dy2(PS4)4,spaceGroup:Pbna,id:mp-560798} |
| RD_446105556013_000 | computation | Reference Data From Materials Project: {formula:TaBi3O7,spaceGroup:Cm,id:mp-37030} |
| RD_446106904106_000 | computation | Reference Data From Materials Project: {formula:Ba2Ge2Se5,spaceGroup:Pcmn,id:mp-18335} |
| RD_446107834695_000 | computation | Reference Data From Materials Project: {formula:NdMg2Ni9,spaceGroup:R-3m,id:mp-568207} |
| RD_446118928102_000 | computation | Reference Data From Materials Project: {formula:Li2V5O12,spaceGroup:Pbcn,id:mp-776871} |
| RD_446122677301_000 | computation | Reference Data From Materials Project: {formula:Re2P2O11,spaceGroup:Pmcn,id:mp-647218} |
| RD_446123740352_000 | computation | Reference Data From Materials Project: {formula:Yb4MgPd,spaceGroup:F-43m,id:mp-866208} |
| RD_446135932577_000 | computation | Reference Data From Materials Project: {formula:LaI3,spaceGroup:Cmcm,id:mp-27979} |
| RD_446151736056_000 | computation | Reference Data From Materials Project: {formula:NaFe11O17,spaceGroup:P1,id:mp-850021} |
| RD_446166666756_000 | computation | Reference Data From Materials Project: {formula:Na2Pd(NO3)4,spaceGroup:P2_1/c,id:mp-560120} |
| RD_446169547840_000 | computation | Reference Data From Materials Project: {formula:Li5MnCr3O8,spaceGroup:R-3m,id:mp-765000} |
| RD_446192952293_000 | computation | Reference Data From Materials Project: {formula:TlTe,spaceGroup:I4/mcm,id:mp-16223} |
| RD_446193742651_000 | computation | Reference Data From Materials Project: {formula:LiMnV(PO4)3,spaceGroup:P1,id:mp-770057} |
| RD_446202628602_000 | computation | Reference Data From Materials Project: {formula:CoB4O7,spaceGroup:Pbca,id:mp-31520} |
| RD_446204877818_000 | computation | Reference Data From Materials Project: {formula:Li3SbS3,spaceGroup:P2_1/c,id:mp-768194} |
| RD_446209986452_000 | computation | Reference Data From Materials Project: {formula:RbMnP,spaceGroup:P4/nmm,id:mp-21413} |
| RD_446225186413_000 | computation | Reference Data From Materials Project: {formula:KSn2Cl5,spaceGroup:I4/mcm,id:mp-23539} |
| RD_446226497387_000 | computation | Reference Data From Materials Project: {formula:MnBiPO5,spaceGroup:P2_1/c,id:mp-569868} |
| RD_446248753685_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)3,spaceGroup:P2_12_12_1,id:mp-763513} |
| RD_446260352112_000 | computation | Reference Data From Materials Project: {formula:Na2Ti7O15,spaceGroup:P-1,id:mp-759786} |
| RD_446273050255_000 | computation | Reference Data From Materials Project: {formula:S4(BrN)3,spaceGroup:P2_1/c,id:mp-27378} |
| RD_446277608473_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2V3Ni3O16,spaceGroup:Cm,id:mp-777087} |
| RD_446284568862_000 | computation | Reference Data From Materials Project: {formula:Rb2IrF6,spaceGroup:P-3m1,id:mp-554337} |
| RD_446305571393_000 | computation | Reference Data From Materials Project: {formula:ErInNi,spaceGroup:P-62m,id:mp-31427} |
| RD_446334213488_000 | computation | Reference Data From Materials Project: {formula:MnTcOs,spaceGroup:F-43m,id:mp-631280} |
| RD_446346573358_000 | computation | Ba 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_446347547387_000 | computation | Reference Data From Materials Project: {formula:Ca(NdS2)2,spaceGroup:I-42d,id:mp-35876} |
| RD_446361251579_000 | computation | Reference Data From Materials Project: {formula:Ca4In3Au10,spaceGroup:Cmce,id:mp-645719} |
| RD_446372800292_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:P1,id:mp-779917} |
| RD_446406406985_000 | computation | Reference Data From Materials Project: {formula:SrHo2O4,spaceGroup:Pmnb,id:mp-559385} |
| RD_446430037761_000 | computation | Reference Data From Materials Project: {formula:Li4V(PO4)2,spaceGroup:P2_1/c,id:mp-761335} |
| RD_446436944487_000 | computation | Reference Data From Materials Project: {formula:V5(P3O11)2,spaceGroup:P2_1/c,id:mp-767351} |
| RD_446447107011_000 | computation | Reference Data From Materials Project: {formula:Ca16HN8,spaceGroup:Pmn2_1,id:mp-675153} |
| RD_446447962008_000 | computation | TeZn in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_446456691277_000 | computation | Reference Data From Materials Project: {formula:Gd2Cu(SeO3)4,spaceGroup:P2_1/c,id:mp-17465} |
| RD_446460320415_000 | computation | Reference Data From Materials Project: {formula:KH3O2,spaceGroup:P2_1/c,id:mp-28263} |
| RD_446484619687_000 | computation | Reference Data From Materials Project: {formula:K2Li3CrO4,spaceGroup:P2_1/c,id:mp-767808} |
| RD_446488706866_000 | computation | Reference Data From Materials Project: {formula:Sc,spaceGroup:P6_3/mmc,id:mp-67} |
| RD_446512712194_000 | computation | Te in AFLOW crystal prototype A_hP3_152_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_446513833305_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3FeO8,spaceGroup:P2/m,id:mp-769755} |
| RD_446520310702_000 | computation | Reference Data From Materials Project: {formula:Yb3Ba4F17,spaceGroup:P1,id:mp-676767} |
| RD_446570211950_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-625320} |
| RD_446571717297_000 | computation | Reference Data From Materials Project: {formula:NaMg4(AsO4)3,spaceGroup:I-42d,id:mp-17771} |
| RD_446579151366_000 | computation | Reference Data From Materials Project: {formula:Ba2U2O3,spaceGroup:Pm,id:mp-675410} |
| RD_446582746369_000 | computation | Reference Data From Materials Project: {formula:UO3,spaceGroup:P-3m1,id:mp-8134} |
| RD_446609679498_000 | computation | Reference Data From Materials Project: {formula:SnHg2(SBr)2,spaceGroup:P2_1/c,id:mp-643460} |
| RD_446625442061_000 | computation | Reference Data From Materials Project: {formula:Fe3Pt,spaceGroup:Pm-3m,id:mp-1649} |
| RD_446627189194_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:C2/c,id:mp-767940} |
| RD_446627678229_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_446639169180_000 | computation | Reference Data From Materials Project: {formula:Nd3SiAgSe7,spaceGroup:P6_3,id:mp-17827} |
| RD_446639903113_000 | computation | Reference Data From Materials Project: {formula:Nd2NiO4,spaceGroup:P4_2/ncm,id:mp-541246} |
| RD_446646459126_000 | computation | Reference Data From Materials Project: {formula:LaCuSn,spaceGroup:P6_3/mmc,id:mp-20024} |
| RD_446649431223_000 | computation | Reference Data From Materials Project: {formula:DyHg2,spaceGroup:P6/mmm,id:mp-11367} |
| RD_446650773957_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:Pca2_1,id:mp-761406} |
| RD_446663324096_000 | computation | Reference Data From Materials Project: {formula:Li5V4(PO4)6,spaceGroup:Pc,id:mp-853263} |
| RD_446664739884_000 | computation | Reference Data From Materials Project: {formula:ZnH14C2(N2Cl)4,spaceGroup:P2_1/c,id:mp-603910} |
| RD_446665793470_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(CoO2)4,spaceGroup:C2/m,id:mp-769795} |
| RD_446668593021_000 | computation | Reference Data From Materials Project: {formula:LiGeIr2,spaceGroup:Fm-3m,id:mp-861882} |
| RD_446697401831_000 | computation | Reference Data From Materials Project: {formula:TbNa2O3,spaceGroup:C2/c,id:mp-34492} |
| RD_446703260040_000 | computation | Reference Data From Materials Project: {formula:CdIn2O4,spaceGroup:Fd-3m,id:mp-19803} |
| RD_446703277141_000 | computation | Reference Data From Materials Project: {formula:Li2V2SiGeO10,spaceGroup:Pm,id:mp-771932} |
| RD_446707681234_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NiO8,spaceGroup:P6_3mc,id:mp-775519} |