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_545177410410_000 | computation | Reference Data From Materials Project: {formula:ZnAgPS4,spaceGroup:P2_1cn,id:mp-558807} |
| RD_545182084400_000 | computation | Reference Data From Materials Project: {formula:LiSn3Sb(PO4)6,spaceGroup:R3,id:mp-867533} |
| RD_545197777703_000 | computation | Reference Data From Materials Project: {formula:V6O11F,spaceGroup:P1,id:mp-780538} |
| RD_545232148858_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-774270} |
| RD_545266019253_000 | computation | Reference Data From Materials Project: {formula:ErCo5,spaceGroup:P6/mmm,id:mp-2740} |
| RD_545270187361_000 | computation | Reference Data From Materials Project: {formula:Na4MnO4,spaceGroup:P-1,id:mp-853250} |
| RD_545270314243_000 | computation | Reference Data From Materials Project: {formula:Ba6Ti7(Sb3O14)3,spaceGroup:Cm,id:mp-773058} |
| RD_545291899562_000 | computation | Reference Data From Materials Project: {formula:Ba2Fe2Se2OF2,spaceGroup:I4/mmm,id:mp-561844} |
| RD_545294840906_000 | computation | Reference Data From Materials Project: {formula:LiNi6P7O24,spaceGroup:P2_1/m,id:mp-504371} |
| RD_545295994386_000 | computation | Reference Data From Materials Project: {formula:Na2NiH12(SO7)2,spaceGroup:P2_1/c,id:mp-542864} |
| RD_545301620042_000 | computation | Reference Data From Materials Project: {formula:KMgP(H6O5)2,spaceGroup:Pmn2_1,id:mp-721617} |
| RD_545304016568_000 | computation | Rb 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_545311774354_000 | computation | Reference Data From Materials Project: {formula:NaLaHg2,spaceGroup:Fm-3m,id:mp-865099} |
| RD_545313007721_000 | computation | Reference Data From Materials Project: {formula:Nb2V4Si5,spaceGroup:Imcb,id:mp-17210} |
| RD_545327985980_000 | computation | Reference Data From Materials Project: {formula:Er3(Si3Ru)4,spaceGroup:Cmce,id:mp-5354} |
| RD_545345262328_000 | computation | Reference Data From Materials Project: {formula:Li4CuF7,spaceGroup:F-43m,id:mp-759877} |
| RD_545351330822_000 | computation | Reference Data From Materials Project: {formula:Ti2Pd3,spaceGroup:Ccmm,id:mp-30840} |
| RD_545353929932_000 | computation | Reference Data From Materials Project: {formula:KCN,spaceGroup:Imm2,id:mp-35035} |
| RD_545368911391_000 | computation | Reference Data From Materials Project: {formula:SiPbO3,spaceGroup:P2/c,id:mp-21723} |
| RD_545371554630_000 | computation | MgSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_545373887441_000 | computation | Reference Data From Materials Project: {formula:Ba3P4,spaceGroup:F2dd,id:mp-14289} |
| RD_545374251224_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_275564477441_000 and ClusterEnergyAndForces_3atom_Si__TE_275564477441_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_545384850261_000 | computation | Reference Data From Materials Project: {formula:Li4TiNi3Sn2(PO4)6,spaceGroup:P1,id:mp-778249} |
| RD_545393469721_000 | computation | Reference Data From Materials Project: {formula:NaNd(SO4)2,spaceGroup:P-1,id:mp-6455} |
| RD_545413189322_000 | computation | Reference Data From Materials Project: {formula:DyHg3,spaceGroup:P6_3/mmc,id:mp-864994} |
| RD_545432579305_000 | computation | Reference Data From Materials Project: {formula:PuP3,spaceGroup:P6_3/mmc,id:mp-861511} |
| RD_545447885382_000 | computation | Reference Data From Materials Project: {formula:NbB,spaceGroup:Cmcm,id:mp-2580} |
| RD_545448815475_000 | computation | Reference Data From Materials Project: {formula:VH12C2S2(O2F)6,spaceGroup:C2/m,id:mp-744032} |
| RD_545480048779_000 | computation | Reference Data From Materials Project: {formula:Sc2GaTc,spaceGroup:Fm-3m,id:mp-862324} |
| RD_545486595961_000 | computation | Reference Data From Materials Project: {formula:HoB2Ru3,spaceGroup:P6/mmm,id:mp-2985} |
| RD_545489416156_000 | computation | Reference Data From Materials Project: {formula:PrTl3,spaceGroup:Pm-3m,id:mp-2026} |
| RD_545532426249_000 | computation | Reference Data From Materials Project: {formula:Sc2Si2Ru,spaceGroup:C2/m,id:mp-13583} |
| RD_545532550897_000 | computation | Reference Data From Materials Project: {formula:Mn5O8,spaceGroup:R-3m,id:mp-761290} |
| RD_545533365030_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P-1,id:mp-31830} |
| RD_545533822069_000 | computation | Reference Data From Materials Project: {formula:Ni5Ge2P3,spaceGroup:Pcab,id:mp-662818} |
| RD_545546845497_000 | computation | Reference Data From Materials Project: {formula:LiFeP3H8O13,spaceGroup:P-1,id:mp-779204} |
| RD_545564141343_000 | computation | Reference Data From Materials Project: {formula:CsYZnSe3,spaceGroup:Cmcm,id:mp-574620} |
| RD_545573974575_000 | computation | Reference Data From Materials Project: {formula:Nd4Se3O4,spaceGroup:Cm2m,id:mp-553278} |
| RD_545590691206_000 | computation | Reference Data From Materials Project: {formula:TbSb,spaceGroup:Fm-3m,id:mp-2724} |
| RD_545611618590_000 | computation | Reference Data From Materials Project: {formula:Li4NbFe(TeO6)2,spaceGroup:P1,id:mp-776914} |
| RD_545645341674_000 | computation | Reference Data From Materials Project: {formula:ZrS4(N2Cl3)2,spaceGroup:P-1,id:mp-559350} |
| RD_545653645181_000 | computation | Reference Data From Materials Project: {formula:La4Se3O4,spaceGroup:Cm2m,id:mp-4412} |
| RD_545660056860_000 | computation | MnNi 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_545711065296_000 | computation | SZn in AFLOW crystal prototype AB_hP56_156_10a9b9c_10a9b9c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_545721239434_000 | computation | Reference Data From Materials Project: {formula:AlN,spaceGroup:P6_3/mmc,id:mp-13178} |
| RD_545721907140_000 | computation | Reference Data From Materials Project: {formula:Lu(IO3)3,spaceGroup:P2_1/c,id:mp-572998} |
| RD_545745287603_000 | computation | Reference Data From Materials Project: {formula:H2WO5,spaceGroup:P2_1/c,id:mp-626865} |
| RD_545751381770_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:Pmcn,id:mp-644751} |
| RD_545756528095_000 | computation | Reference Data From Materials Project: {formula:Mg3Ru2,spaceGroup:P4_132,id:mp-625} |
| RD_545768672006_000 | computation | Reference Data From Materials Project: {formula:Th3Ge2,spaceGroup:P4/mbm,id:mp-314} |
| RD_545771229415_000 | computation | Reference Data From Materials Project: {formula:FeCo2Ge,spaceGroup:Fm-3m,id:mp-22300} |
| RD_545780329999_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrTe3,spaceGroup:P2_1/c,id:mp-29603} |
| RD_545783296536_000 | computation | Reference Data From Materials Project: {formula:Sb2TeSe2,spaceGroup:R-3m,id:mp-571550} |
| RD_545788658856_000 | computation | Reference Data From Materials Project: {formula:Li2Co2Si2O7,spaceGroup:C2cm,id:mp-763386} |
| RD_545807364279_000 | computation | Reference Data From Materials Project: {formula:Li6Si2O7,spaceGroup:P-42_1m,id:mp-27767} |
| RD_545808383287_000 | computation | Reference Data From Materials Project: {formula:Os6C19O20,spaceGroup:Pbnm,id:mp-648157} |
| RD_545813409141_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P6_3mc,id:mp-567503} |
| RD_545814148869_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_904093446630_000 and ClusterEnergyAndForces_4atom_Si__TE_904093446630_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_545825090970_000 | computation | Reference Data From Materials Project: {formula:Lu(AlGe)2,spaceGroup:P-3m1,id:mp-7158} |
| RD_545829854193_000 | computation | Reference Data From Materials Project: {formula:Co3C10O9,spaceGroup:P3_121,id:mp-647768} |
| RD_545857876599_000 | computation | Reference Data From Materials Project: {formula:BaHgS2,spaceGroup:Pm2_1b,id:mp-28007} |
| RD_545863395520_000 | computation | Reference Data From Materials Project: {formula:Sr3(PO4)2,spaceGroup:R-3m,id:mp-4632} |
| RD_545875754614_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571595} |
| RD_545894976393_000 | computation | Reference Data From Materials Project: {formula:NaGdCl4,spaceGroup:P-1,id:mp-28156} |
| RD_545916378531_000 | computation | Reference Data From Materials Project: {formula:Cs5Ti6AgSe27,spaceGroup:P31c,id:mp-16000} |
| RD_545916777640_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:P2_1/c,id:mp-777457} |
| RD_545935488404_000 | computation | Reference Data From Materials Project: {formula:Li2MnPO4F,spaceGroup:Pbcn,id:mp-762824} |
| RD_545938484853_000 | computation | Reference Data From Materials Project: {formula:ScBRh3,spaceGroup:Pm-3m,id:mp-569875} |
| RD_545946866451_000 | computation | Reference Data From Materials Project: {formula:TeOF2,spaceGroup:P2_1,id:mp-558387} |
| RD_545964121344_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu2Te(BrO3)2,spaceGroup:P2_1/c,id:mp-555814} |
| RD_545973878829_000 | computation | Reference Data From Materials Project: {formula:LiErS2,spaceGroup:I4_1/amd,id:mp-35591} |
| RD_545980119986_000 | computation | Reference Data From Materials Project: {formula:SrBiClO2,spaceGroup:Cmcm,id:mp-547244} |
| RD_545983208817_000 | computation | Reference Data From Materials Project: {formula:Nb3Te,spaceGroup:Pm-3n,id:mp-570751} |
| RD_545984520594_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5O12,spaceGroup:P1,id:mp-762417} |
| RD_545986246920_000 | computation | Reference Data From Materials Project: {formula:Na6Ti2O7,spaceGroup:C2/m,id:mp-778492} |
| RD_545996055458_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_546008936729_000 | computation | Reference Data From Materials Project: {formula:TbCd2,spaceGroup:P6/mmm,id:mp-30497} |
| RD_546018310659_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764590} |
| RD_546019078014_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P3m1,id:mp-567199} |
| RD_546021118976_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb2CoO9,spaceGroup:P-3m1,id:mp-600864} |
| RD_546023375585_000 | computation | Reference Data From Materials Project: {formula:Si(CuP2)4,spaceGroup:I4_1/a,id:mp-28995} |
| RD_546044186770_000 | computation | Reference Data From Materials Project: {formula:CsReBrCl3,spaceGroup:Cc2m,id:mp-568854} |
| RD_546051953810_000 | computation | Reference Data From Materials Project: {formula:Al2RuIr,spaceGroup:Fm-3m,id:mp-865989} |
| RD_546067416387_000 | computation | Reference Data From Materials Project: {formula:UCrS3,spaceGroup:Pbnm,id:mp-22063} |
| RD_546069102489_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:P2_1/c,id:mp-777488} |
| RD_546073336003_000 | computation | Reference Data From Materials Project: {formula:Os4C13SO13,spaceGroup:P-1,id:mp-649945} |
| RD_546091133485_000 | computation | Reference Data From Materials Project: {formula:Ti3SiC2,spaceGroup:P6_3/mmc,id:mp-5659} |
| RD_546100506000_000 | computation | Reference Data From Materials Project: {formula:MgPb2WO6,spaceGroup:Fm-3m,id:mp-25173} |
| RD_546100937458_000 | computation | Reference Data From Materials Project: {formula:Ba2GeO4,spaceGroup:Pbnm,id:mp-752410} |
| RD_546107409231_000 | computation | Reference Data From Materials Project: {formula:MgCr2O4,spaceGroup:Fd-3m,id:mp-19202} |
| RD_546128129103_000 | computation | Reference Data From Materials Project: {formula:La2B3Cl,spaceGroup:P-6,id:mp-569121} |
| RD_546167020939_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_835373098884_000 and ClusterEnergyAndForces_4atom_Si__TE_835373098884_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_546169093008_000 | computation | Reference Data From Materials Project: {formula:ScRe2,spaceGroup:P6_3/mmc,id:mp-11557} |
| RD_546172011254_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(O4F)2,spaceGroup:P-1,id:mp-792971} |
| RD_546208950494_000 | computation | Reference Data From Materials Project: {formula:Ba2BeS(OF)4,spaceGroup:P2_1,id:mp-679630} |
| RD_546209680140_000 | computation | Reference Data From Materials Project: {formula:FeP2HO7,spaceGroup:P2_1/c,id:mp-744577} |
| RD_546212956632_000 | computation | Reference Data From Materials Project: {formula:Co2TcO4,spaceGroup:Imma,id:mp-36069} |
| RD_546220147236_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC2,spaceGroup:P6_3/mmc,id:mp-3747} |
| RD_546233377075_000 | computation | Reference Data From Materials Project: {formula:Te2O3F2,spaceGroup:P-1,id:mp-29185} |
| RD_546252412214_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P31c,id:mp-540341} |
| RD_546261292237_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P321,id:mp-765003} |
| RD_546262716448_000 | computation | IK 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_546270058391_000 | computation | Reference Data From Materials Project: {formula:MgCd,spaceGroup:Pmmb,id:mp-11307} |
| RD_546279108684_000 | computation | Reference Data From Materials Project: {formula:Li4V5Co3O16,spaceGroup:Cm,id:mp-776751} |
| RD_546281660127_000 | computation | Reference Data From Materials Project: {formula:V2Si2O7,spaceGroup:Fd-3m,id:mp-769903} |
| RD_546286406257_000 | computation | Reference Data From Materials Project: {formula:K5Sb4,spaceGroup:C2/m,id:mp-30021} |
| RD_546316932086_000 | computation | Reference Data From Materials Project: {formula:Ti8Cu3S16,spaceGroup:C2/m,id:mp-676402} |
| RD_546350914506_000 | computation | Reference Data From Materials Project: {formula:NpP3,spaceGroup:P6_3/mmc,id:mp-864899} |
| RD_546369487162_000 | computation | Reference Data From Materials Project: {formula:Si2O5,spaceGroup:I2cm,id:mp-867933} |
| RD_546397666306_000 | computation | Reference Data From Materials Project: {formula:KFePO4F,spaceGroup:Pc2_1n,id:mp-19558} |
| RD_546398608073_000 | computation | Reference Data From Materials Project: {formula:TeF6,spaceGroup:Pcmn,id:mp-1875} |
| RD_546406750946_000 | computation | Reference Data From Materials Project: {formula:K2NiPb(NO2)6,spaceGroup:Fm3,id:mp-25103} |
| RD_546408184523_000 | computation | Reference Data From Materials Project: {formula:Sm3ReO8,spaceGroup:P2_1/c,id:mp-7423} |
| RD_546415103070_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-850374} |
| RD_546427677266_000 | computation | Reference Data From Materials Project: {formula:ScNiB4,spaceGroup:Pmcb,id:mp-21081} |
| RD_546445941702_000 | computation | Reference Data From Materials Project: {formula:Al2Cu,spaceGroup:P4/mmm,id:mp-12794} |
| RD_546452089652_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2NiO6,spaceGroup:C2/m,id:mp-772066} |
| RD_546467012114_000 | computation | Reference Data From Materials Project: {formula:HoHg3,spaceGroup:P6_3/mmc,id:mp-865259} |
| RD_546497448310_000 | computation | Reference Data From Materials Project: {formula:NaMn(HO)3,spaceGroup:P4_2bc,id:mp-762488} |
| RD_546498323322_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)3,spaceGroup:P-1,id:mp-585194} |
| RD_546527037940_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_546546594630_000 | computation | Reference Data From Materials Project: {formula:Hg3Cl4O,spaceGroup:P2_13,id:mp-23333} |
| RD_546547505792_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_434838324055_000 and ClusterEnergyAndForces_7atom_Si__TE_434838324055_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_546550120758_000 | computation | Reference Data From Materials Project: {formula:BeSe,spaceGroup:Fm-3m,id:mp-11335} |
| RD_546555047990_000 | computation | Reference Data From Materials Project: {formula:ZrCu2Te3,spaceGroup:C2/m,id:mp-30019} |
| RD_546555831967_000 | computation | Reference Data From Materials Project: {formula:KCa5Mg5Al(SiO3)12,spaceGroup:C2,id:mp-534793} |
| RD_546570716247_000 | computation | Reference Data From Materials Project: {formula:DyMgZn2,spaceGroup:Fm-3m,id:mp-865142} |
| RD_546592026029_000 | computation | Reference Data From Materials Project: {formula:Co3NiO8,spaceGroup:R-3m,id:mp-765866} |
| RD_546607924525_000 | computation | Reference Data From Materials Project: {formula:SrO,spaceGroup:P6_3/mmc,id:mp-754282} |
| RD_546613347736_000 | computation | Reference Data From Materials Project: {formula:LiTiFe2O5,spaceGroup:P1,id:mp-762709} |
| RD_546619610458_000 | computation | Reference Data From Materials Project: {formula:K2SbPO6,spaceGroup:Pmnb,id:mp-560240} |
| RD_546632982768_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3O7,spaceGroup:P-1,id:mp-770534} |
| RD_546638574905_000 | computation | Reference Data From Materials Project: {formula:ZrH2,spaceGroup:Fm-3m,id:mp-24155} |
| RD_546642335347_000 | computation | Reference Data From Materials Project: {formula:CaCdSn,spaceGroup:P-62m,id:mp-568695} |
| RD_546680942031_000 | computation | Reference Data From Materials Project: {formula:NaPr9Si6(SO12)2,spaceGroup:Pc,id:mp-686572} |
| RD_546702247547_000 | computation | Reference Data From Materials Project: {formula:Li2Ca4Si4O13,spaceGroup:P-1,id:mp-556137} |
| RD_546717180193_000 | computation | Reference Data From Materials Project: {formula:NaAl6Fe3Si6B3H3O30F,spaceGroup:R3m,id:mp-863289} |
| RD_546747417763_000 | computation | Reference Data From Materials Project: {formula:K6Fe2O5,spaceGroup:Cm,id:mp-36915} |
| RD_546757797964_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_838141000753_000 and ClusterEnergyAndForces_4atom_Si__TE_838141000753_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_546762938982_000 | computation | Reference Data From Materials Project: {formula:SrIn4Pd,spaceGroup:Ccmm,id:mp-19991} |
| RD_546769390695_000 | computation | Reference Data From Materials Project: {formula:Li2PdO3,spaceGroup:P1,id:mp-532526} |
| RD_546793022947_000 | computation | CaZn in AFLOW crystal prototype A5B3_tI32_140_cl_ah (Cr5B3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_546797212345_000 | computation | Reference Data From Materials Project: {formula:Li3CuF6,spaceGroup:Pbcm,id:mp-759657} |
| RD_546811826470_000 | computation | AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce (gammaBrass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_546814344802_000 | computation | Reference Data From Materials Project: {formula:UAl2,spaceGroup:Fd-3m,id:mp-472} |
| RD_546839851740_000 | computation | Reference Data From Materials Project: {formula:H20C3(N2O5)2,spaceGroup:Fmm2,id:mp-766262} |
| RD_546853346614_000 | computation | Reference Data From Materials Project: {formula:CsZr6MnI14,spaceGroup:Cmce,id:mp-570192} |
| RD_546857499758_000 | computation | Reference Data From Materials Project: {formula:K2TeH6(O3F)2,spaceGroup:Pcab,id:mp-720815} |
| RD_546865463611_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_546871036088_000 | computation | Reference Data From Materials Project: {formula:Cd5P3ClO12,spaceGroup:P6_3/m,id:mp-23643} |
| RD_546873416836_000 | computation | Reference Data From Materials Project: {formula:KGePO5,spaceGroup:Pc2_1n,id:mp-14383} |
| RD_546873800705_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Ccmm,id:mp-568949} |
| RD_546884344220_000 | computation | Reference Data From Materials Project: {formula:Li3Cu(PO4)2,spaceGroup:P1,id:mp-504348} |
| RD_546887683553_000 | computation | Reference Data From Materials Project: {formula:Rb2GeF6,spaceGroup:P6_3mc,id:mp-13954} |
| RD_546895456559_000 | computation | Reference Data From Materials Project: {formula:K2NaCuF6,spaceGroup:Fm-3m,id:mp-13797} |
| RD_546901962689_000 | computation | Reference Data From Materials Project: {formula:Nb21S8,spaceGroup:I4/m,id:mp-31381} |
| RD_546909479911_000 | computation | Reference Data From Materials Project: {formula:Hf2MoIr,spaceGroup:Fm-3m,id:mp-864684} |
| RD_546922370968_000 | computation | Reference Data From Materials Project: {formula:Li2Co(PO3)4,spaceGroup:P2_1/c,id:mp-705277} |
| RD_546925281477_000 | computation | Reference Data From Materials Project: {formula:Be22Mo,spaceGroup:Fd-3m,id:mp-30440} |
| RD_546931475750_000 | computation | Reference Data From Materials Project: {formula:SmCu5,spaceGroup:P6/mmm,id:mp-227} |
| RD_546938728580_000 | computation | Reference Data From Materials Project: {formula:BaV2(P2O7)2,spaceGroup:P-1,id:mp-566356} |
| RD_546950970715_000 | computation | Reference Data From Materials Project: {formula:MnAlFe2,spaceGroup:Fm-3m,id:mp-31185} |
| RD_546956839160_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_546967735103_000 | computation | Reference Data From Materials Project: {formula:BaZnGe,spaceGroup:P6_3/mmc,id:mp-11818} |
| RD_546985291505_000 | computation | Reference Data From Materials Project: {formula:UF5,spaceGroup:I4/m,id:mp-1852} |
| RD_546993970957_000 | computation | Reference Data From Materials Project: {formula:In3AsSe3,spaceGroup:Pm2_1n,id:mp-675930} |
| RD_546996908699_000 | computation | Reference Data From Materials Project: {formula:CoGe,spaceGroup:P2_13,id:mp-10692} |
| RD_547017340639_000 | computation | Reference Data From Materials Project: {formula:LiMn(SiO3)2,spaceGroup:Pbca,id:mp-761776} |
| RD_547018132172_000 | computation | Reference Data From Materials Project: {formula:Rb3Mn2Br7,spaceGroup:I4/mmm,id:mp-28002} |
| RD_547020576335_000 | computation | Reference Data From Materials Project: {formula:CaPt3O4,spaceGroup:Pm-3n,id:mp-755647} |
| RD_547023635480_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:Pm-3m,id:mp-33032} |
| RD_547026588521_000 | computation | Reference Data From Materials Project: {formula:Li2GePd,spaceGroup:Fm-3m,id:mp-30080} |
| RD_547035871770_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P-1,id:mp-765882} |
| RD_547059770247_000 | computation | Reference Data From Materials Project: {formula:Ba3WN4,spaceGroup:P31c,id:mp-680210} |
| RD_547084358135_000 | computation | Reference Data From Materials Project: {formula:Cr3Pb5F19,spaceGroup:Cm,id:mp-653287} |
| RD_547085585768_000 | computation | Reference Data From Materials Project: {formula:Sm2Se5O13,spaceGroup:P2_1/c,id:mp-573109} |
| RD_547090372297_000 | computation | Reference Data From Materials Project: {formula:Li7V4O11F,spaceGroup:P1,id:mp-764844} |
| RD_547093738570_000 | computation | Reference Data From Materials Project: {formula:YbCa2F7,spaceGroup:P1,id:mp-677126} |
| RD_547098515422_000 | computation | Reference Data From Materials Project: {formula:K3P6N11,spaceGroup:P4_132,id:mp-14565} |
| RD_547102735947_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_13,id:mp-761409} |
| RD_547107959752_000 | computation | Reference Data From Materials Project: {formula:Sc2BeRu,spaceGroup:Fm-3m,id:mp-862553} |
| RD_547127498772_000 | computation | Reference Data From Materials Project: {formula:EuSnF7,spaceGroup:P2_1,id:mp-22499} |
| RD_547138698022_000 | computation | Reference Data From Materials Project: {formula:GaNi2,spaceGroup:P6_3/mmc,id:mp-570904} |
| RD_547149255806_000 | computation | Reference Data From Materials Project: {formula:PrAl3,spaceGroup:P6_3/mmc,id:mp-12553} |
| RD_547183841104_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_547193442113_000 | computation | Reference Data From Materials Project: {formula:Pr3In,spaceGroup:Pm-3m,id:mp-19764} |
| RD_547218087395_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_547235214531_000 | computation | Reference Data From Materials Project: {formula:Rb5(W4O15)2,spaceGroup:P-1,id:mp-690344} |
| RD_547251772370_000 | computation | Reference Data From Materials Project: {formula:ThP2O7,spaceGroup:Pa3,id:mp-5156} |
| RD_547264457365_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:P-1,id:mp-4429} |
| RD_547268450221_000 | computation | Reference Data From Materials Project: {formula:Fe3NiSn2(PO4)6,spaceGroup:R3,id:mp-776887} |
| RD_547269256769_000 | computation | Reference Data From Materials Project: {formula:Ba6YI15,spaceGroup:C2/c,id:mp-776782} |
| RD_547275029210_000 | computation | Reference Data From Materials Project: {formula:KBCF6,spaceGroup:P2_1/c,id:mp-559721} |
| RD_547278783105_000 | computation | Reference Data From Materials Project: {formula:InTe,spaceGroup:Fm-3m,id:mp-2597} |
| RD_547292330823_000 | computation | Reference Data From Materials Project: {formula:Ga3P3H6C2NO13,spaceGroup:P2_1/c,id:mp-721128} |
| RD_547329749750_000 | computation | Reference Data From Materials Project: {formula:MoPO5,spaceGroup:Pna2_1,id:mp-540534} |
| RD_547330722380_000 | computation | Reference Data From Materials Project: {formula:NaP(WO4)2,spaceGroup:P2_1/m,id:mp-565937} |
| RD_547345755010_000 | computation | Reference Data From Materials Project: {formula:HfCo2Sn,spaceGroup:Fm-3m,id:mp-20730} |
| RD_547347084062_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Si3(HO3)4,spaceGroup:P1,id:mp-677670} |
| RD_547351194751_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-850375} |
| RD_547351654900_000 | computation | Reference Data From Materials Project: {formula:K2Se2O5,spaceGroup:Pcab,id:mp-559568} |
| RD_547354354205_000 | computation | Reference Data From Materials Project: {formula:TlGaO2,spaceGroup:Fd-3m,id:mp-14222} |
| RD_547360112823_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P-1,id:mp-771544} |
| RD_547372482633_000 | computation | Reference Data From Materials Project: {formula:Rb6U2W4O21,spaceGroup:P-1,id:mp-645942} |
| RD_547378753881_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_547392278359_000 | computation | Reference Data From Materials Project: {formula:Ta2Cd2O7,spaceGroup:Fd-3m,id:mp-5548} |
| RD_547425204480_000 | computation | Reference Data From Materials Project: {formula:HgPd,spaceGroup:P2_13,id:mp-8675} |
| RD_547430011038_000 | computation | Reference Data From Materials Project: {formula:Sr4P2O,spaceGroup:I4/mmm,id:mp-8298} |
| RD_547431541872_000 | computation | Reference Data From Materials Project: {formula:Ti4O7,spaceGroup:P-1,id:mp-12205} |
| RD_547440078343_000 | computation | Reference Data From Materials Project: {formula:Co17Se20,spaceGroup:P-1,id:mp-685129} |
| RD_547447427604_000 | computation | Reference Data From Materials Project: {formula:KSb(PSe3)2,spaceGroup:P2_1,id:mp-7123} |
| RD_547453226814_000 | computation | Reference Data From Materials Project: {formula:TbPb3,spaceGroup:Pm-3m,id:mp-21156} |
| RD_547463730179_000 | computation | Reference Data From Materials Project: {formula:Ca2Ti6N2O11,spaceGroup:Cm,id:mp-776608} |
| RD_547467796593_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P2_12_12_1,id:mp-757838} |
| RD_547472229466_000 | computation | Reference Data From Materials Project: {formula:MgTi5O10,spaceGroup:P2_1/m,id:mp-766437} |
| RD_547476281941_000 | computation | Reference Data From Materials Project: {formula:Dy3(AgSn)4,spaceGroup:Immm,id:mp-22808} |
| RD_547510621839_000 | computation | Reference Data From Materials Project: {formula:Na5Y(MoO4)4,spaceGroup:I4_1/a,id:mp-19497} |
| RD_547516285423_000 | computation | Reference Data From Materials Project: {formula:Li2PrP2,spaceGroup:P-3m1,id:mp-7777} |
| RD_547520703359_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Cmcm,id:mp-778409} |
| RD_547539475773_000 | computation | Reference Data From Materials Project: {formula:Li(TiS2)3,spaceGroup:P-3m1,id:mp-19755} |
| RD_547564710860_000 | computation | Reference Data From Materials Project: {formula:Mn2O3,spaceGroup:Pbca,id:mp-565203} |
| RD_547570879087_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Al, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-134) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_547589469616_000 | computation | Reference Data From Materials Project: {formula:NaV5O8,spaceGroup:P4_332,id:mp-775626} |
| RD_547605431818_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:P6/mmm,id:mp-19858} |
| RD_547609052736_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6/mmm,id:mp-532105} |
| RD_547609478863_000 | computation | Reference Data From Materials Project: {formula:YCu(WO4)2,spaceGroup:P2/c,id:mp-505192} |
| RD_547617020649_000 | computation | Reference Data From Materials Project: {formula:GaAs2W,spaceGroup:F-43m,id:mp-631565} |
| RD_547630866185_000 | computation | FePd in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_547639064424_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_547641797668_000 | computation | Reference Data From Materials Project: {formula:YbCdAg2,spaceGroup:Fm-3m,id:mp-865739} |
| RD_547645708982_000 | computation | Reference Data From Materials Project: {formula:BaSi3SnO9,spaceGroup:P-6c2,id:mp-18502} |
| RD_547651671789_000 | computation | Reference Data From Materials Project: {formula:SbTePd,spaceGroup:P2_13,id:mp-10850} |
| RD_547665330456_000 | computation | Reference Data From Materials Project: {formula:CsCS(OF)3,spaceGroup:P2_1,id:mp-554592} |
| RD_547687025205_000 | computation | Reference Data From Materials Project: {formula:NaY(PO3)4,spaceGroup:P2_1/c,id:mp-555030} |
| RD_547724984681_000 | computation | Reference Data From Materials Project: {formula:ScBiO3,spaceGroup:Pm-3m,id:mp-550008} |
| RD_547734710077_000 | computation | Reference Data From Materials Project: {formula:Li3V4O11F,spaceGroup:P1,id:mp-853141} |
| RD_547751514305_000 | computation | Reference Data From Materials Project: {formula:TiCoSi,spaceGroup:Pmnb,id:mp-21306} |
| RD_547757348471_000 | computation | Reference Data From Materials Project: {formula:SnSe,spaceGroup:P4/nmm,id:mp-8936} |
| RD_547766995785_000 | computation | Reference Data From Materials Project: {formula:Ca3Hf2Fe2SiO12,spaceGroup:I4_1/acd,id:mp-743575} |
| RD_547777755936_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4SbO8,spaceGroup:C2/m,id:mp-771848} |
| RD_547787733412_000 | computation | Reference Data From Materials Project: {formula:Sr2GaSbO6,spaceGroup:Fm-3m,id:mp-6065} |
| RD_547787836769_000 | computation | Reference Data From Materials Project: {formula:Ba3Fe3Se7,spaceGroup:P6_3mc,id:mp-567429} |
| RD_547802150905_000 | computation | Reference Data From Materials Project: {formula:Ba2TaBiO6,spaceGroup:Fm-3m,id:mp-552200} |
| RD_547814041520_000 | computation | Reference Data From Materials Project: {formula:LiMgAs,spaceGroup:F-43m,id:mp-12558} |
| RD_547832304278_000 | computation | Reference Data From Materials Project: {formula:TaIr3,spaceGroup:Pm-3m,id:mp-265} |
| RD_547836570376_000 | computation | Reference Data From Materials Project: {formula:SiAg5ClO4,spaceGroup:P2_1/c,id:mp-647305} |
| RD_547836610342_000 | computation | Reference Data From Materials Project: {formula:CeSmO2,spaceGroup:I4_1/amd,id:mp-755070} |
| RD_547851748247_000 | computation | CoTi 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_547854556994_000 | computation | Reference Data From Materials Project: {formula:Mg(P2Rh3)2,spaceGroup:P-6m2,id:mp-10440} |
| RD_547861865807_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_547864672481_000 | computation | Reference Data From Materials Project: {formula:FeNi3,spaceGroup:Pm-3m,id:mp-1418} |
| RD_547865128011_000 | computation | Reference Data From Materials Project: {formula:W(ClO)2,spaceGroup:Pcm2_1,id:mp-32539} |
| RD_547874409444_000 | computation | Reference Data From Materials Project: {formula:Ga(MoSe2)4,spaceGroup:F-43m,id:mp-5584} |
| RD_547899050065_000 | computation | Reference Data From Materials Project: {formula:Zn4P6N12O,spaceGroup:I-43m,id:mp-557537} |
| RD_547899644965_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_547908077636_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:Pmnm,id:mp-764258} |
| RD_547911945404_000 | computation | Reference Data From Materials Project: {formula:TiOs,spaceGroup:Pm-3m,id:mp-291} |
| RD_547919757472_000 | computation | Reference Data From Materials Project: {formula:KMn6O12,spaceGroup:I4/m,id:mp-761493} |
| RD_547926628271_000 | computation | Reference Data From Materials Project: {formula:CeGeAu,spaceGroup:F-43m,id:mp-20275} |
| RD_547933033363_000 | computation | Reference Data From Materials Project: {formula:U3(PO9)2,spaceGroup:Pnma,id:mp-867294} |
| RD_547944868388_000 | computation | Reference Data From Materials Project: {formula:SrSm2O4,spaceGroup:Cmcm,id:mp-755420} |
| RD_547958006668_000 | computation | Reference Data From Materials Project: {formula:DyTl3,spaceGroup:Pm-3m,id:mp-2415} |
| RD_547962736510_000 | computation | Reference Data From Materials Project: {formula:RbCuC2,spaceGroup:P4/mmm,id:mp-5841} |
| RD_547973243615_000 | computation | Reference Data From Materials Project: {formula:Ta2Mn4O9,spaceGroup:P-3c1,id:mp-31905} |
| RD_548005852018_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-772299} |
| RD_548013585515_000 | computation | Reference Data From Materials Project: {formula:BaYI5,spaceGroup:C2/c,id:mp-754144} |
| RD_548018785781_000 | computation | Reference Data From Materials Project: {formula:Gd2Mo(SeO4)3,spaceGroup:P-1,id:mp-583574} |
| RD_548021586245_000 | computation | Reference Data From Materials Project: {formula:Hg3(TeBr)2,spaceGroup:I2_13,id:mp-27853} |
| RD_548074051768_000 | computation | Reference Data From Materials Project: {formula:CsSn,spaceGroup:P-43n,id:mp-571056} |
| RD_548079648240_000 | computation | Reference Data From Materials Project: {formula:NbF4,spaceGroup:I4/mmm,id:mp-1416} |
| RD_548101156334_000 | computation | Reference Data From Materials Project: {formula:Pu(SiPt)2,spaceGroup:P4/nmm,id:mp-867963} |
| RD_548102963419_000 | computation | Reference Data From Materials Project: {formula:CsVH12(C2O7)2,spaceGroup:C2,id:mp-743986} |
| RD_548102984054_000 | computation | Reference Data From Materials Project: {formula:Fe(AsO2)2,spaceGroup:P4_2/mbc,id:mp-769862} |
| RD_548106947819_000 | computation | Reference Data From Materials Project: {formula:CsAgCl3,spaceGroup:I4/mmm,id:mp-28610} |
| RD_548116206075_000 | computation | Reference Data From Materials Project: {formula:Mn3Mo3C,spaceGroup:Fd-3m,id:mp-15812} |
| RD_548125904506_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_122,id:mp-545719} |
| RD_548158015590_000 | computation | Reference Data From Materials Project: {formula:Cs2Ti(CuSe2)2,spaceGroup:P4_2/mcm,id:mp-10489} |
| RD_548172519092_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-850981} |
| RD_548195881069_000 | computation | Reference Data From Materials Project: {formula:BaCe2CoS5,spaceGroup:I4/mcm,id:mp-22288} |
| RD_548223117314_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_548249042563_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:C2,id:mp-850393} |
| RD_548292548344_000 | computation | Reference Data From Materials Project: {formula:CaFeF5,spaceGroup:P2_1/c,id:mp-557182} |
| RD_548294142294_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567402} |
| RD_548294230861_000 | computation | Reference Data From Materials Project: {formula:ZrP,spaceGroup:P6_3/mmc,id:mp-11345} |
| RD_548319053910_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Co3Ni3O16,spaceGroup:P1,id:mp-762164} |
| RD_548319768215_000 | computation | Reference Data From Materials Project: {formula:Ba2As6O11,spaceGroup:P1,id:mp-675757} |
| RD_548331385469_000 | computation | Reference Data From Materials Project: {formula:HoNi3,spaceGroup:R-3m,id:mp-2042} |
| RD_548335700795_000 | computation | ClRb 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_548347327739_000 | computation | Reference Data From Materials Project: {formula:LaP,spaceGroup:Fm-3m,id:mp-2384} |
| RD_548384628945_000 | computation | Reference Data From Materials Project: {formula:Be17Ru3,spaceGroup:Im3,id:mp-30443} |
| RD_548389430660_000 | computation | MnO in AFLOW crystal prototype AB2_mC18_12_ai_3i (metal-oxide; Mn1O2, ICSD #150462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_548411261721_000 | computation | Reference Data From Materials Project: {formula:Ce(Sn3Ru2)2,spaceGroup:I-42m,id:mp-20752} |
| RD_548419521523_000 | computation | Reference Data From Materials Project: {formula:PrZnPd,spaceGroup:P-62m,id:mp-12710} |
| RD_548448203623_000 | computation | Reference Data From Materials Project: {formula:PuPt5,spaceGroup:P6/mmm,id:mp-7751} |
| RD_548450991670_000 | computation | FeW in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_548451130787_000 | computation | Reference Data From Materials Project: {formula:Ni2W3N,spaceGroup:P4_132,id:mp-505341} |
| RD_548456243612_000 | computation | Reference Data From Materials Project: {formula:KTiPCO7,spaceGroup:P2_1,id:mp-772844} |
| RD_548479095744_000 | computation | Reference Data From Materials Project: {formula:NaCu4(AsO4)3,spaceGroup:C2/c,id:mp-542185} |
| RD_548495905273_000 | computation | Reference Data From Materials Project: {formula:CoAg(NO3)3,spaceGroup:P2_1/c,id:mp-645371} |
| RD_548496277671_000 | computation | Reference Data From Materials Project: {formula:TaP2NCl12,spaceGroup:C2/c,id:mp-669508} |
| RD_548496278513_000 | computation | Reference Data From Materials Project: {formula:K3B17,spaceGroup:I4/mmm,id:mp-684709} |
| RD_548538129177_000 | computation | Reference Data From Materials Project: {formula:CuHCO4,spaceGroup:P6_3/m,id:mp-769935} |
| RD_548543834085_000 | computation | Reference Data From Materials Project: {formula:CoH9(NO)6,spaceGroup:P2_12_12_1,id:mp-745118} |
| RD_548598832128_000 | computation | Reference Data From Materials Project: {formula:GdP2H9O11,spaceGroup:P2_1/c,id:mp-601302} |
| RD_548603434362_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P2_1,id:mp-635119} |
| RD_548615091173_000 | computation | Reference Data From Materials Project: {formula:EuCd,spaceGroup:Pm-3m,id:mp-580236} |
| RD_548623996133_000 | computation | Reference Data From Materials Project: {formula:Pr2Zr2O7,spaceGroup:Fd-3m,id:mp-559426} |
| RD_548625308078_000 | computation | Reference Data From Materials Project: {formula:ThAg2,spaceGroup:P6/mmm,id:mp-309} |
| RD_548633613479_000 | computation | Reference Data From Materials Project: {formula:K4BaU3O12,spaceGroup:Im-3m,id:mp-19965} |
| RD_548640036009_000 | computation | Reference Data From Materials Project: {formula:KSnO2,spaceGroup:P-1,id:mp-752538} |
| RD_548642555572_000 | computation | Reference Data From Materials Project: {formula:Cd(GaSe2)2,spaceGroup:I-4,id:mp-3772} |
| RD_548663700222_000 | computation | Reference Data From Materials Project: {formula:K2Cu3(MoO4)4,spaceGroup:P2_1/c,id:mp-704317} |
| RD_548681767961_000 | computation | Reference Data From Materials Project: {formula:Cu3Sn4PbO12,spaceGroup:Im3,id:mp-645435} |
| RD_548685022320_000 | computation | Reference Data From Materials Project: {formula:CaV2P2O9,spaceGroup:Pmcn,id:mp-25793} |
| RD_548710812732_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(SiO4)2,spaceGroup:P2_1,id:mp-762650} |
| RD_548721559156_000 | computation | Reference Data From Materials Project: {formula:Cr4AgBiO14,spaceGroup:I4,id:mp-24919} |
| RD_548737736037_000 | computation | Reference Data From Materials Project: {formula:VP2Pb2O9,spaceGroup:P2_1/c,id:mp-645799} |
| RD_548772862095_000 | computation | Reference Data From Materials Project: {formula:K3Nb3Ge2O13,spaceGroup:P-62m,id:mp-541626} |
| RD_548799587134_000 | computation | Reference Data From Materials Project: {formula:Ca3TiBe2Si2(As3O10)2,spaceGroup:P-3c1,id:mp-558370} |
| RD_548805917176_000 | computation | Reference Data From Materials Project: {formula:K5Na(Ti2Se9)3,spaceGroup:P31c,id:mp-569806} |
| RD_548809293113_000 | computation | Reference Data From Materials Project: {formula:TlSbSe2,spaceGroup:Cmmm,id:mp-19846} |
| RD_548816089453_000 | computation | Reference Data From Materials Project: {formula:Cr7Ni20Mo3,spaceGroup:P1,id:mp-768654} |
| RD_548818413547_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:C2/c,id:mp-853170} |
| RD_548834752061_000 | computation | Reference Data From Materials Project: {formula:Gd2Ti2O7,spaceGroup:Fd-3m,id:mp-5302} |
| RD_548837921842_000 | computation | Reference Data From Materials Project: {formula:Mg(AlCl4)2,spaceGroup:C2/c,id:mp-542463} |
| RD_548852431607_000 | computation | Reference Data From Materials Project: {formula:SbHO3,spaceGroup:I4_1/amd,id:mp-626182} |
| RD_548867593629_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-779313} |
| RD_548876452997_000 | computation | Reference Data From Materials Project: {formula:TbCuAs2,spaceGroup:P4/nmm,id:mp-7194} |
| RD_548933653155_000 | computation | Reference Data From Materials Project: {formula:Co2As,spaceGroup:P-62m,id:mp-18206} |
| RD_548935749893_000 | computation | Reference Data From Materials Project: {formula:AlPH8(CCl2)2,spaceGroup:P2_1/c,id:mp-569751} |
| RD_548940234973_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:Cm,id:mp-25542} |
| RD_548962510997_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P3_221,id:mp-763048} |
| RD_548971276967_000 | computation | Reference Data From Materials Project: {formula:BaHg2,spaceGroup:P6/mmm,id:mp-11267} |
| RD_548975582983_000 | computation | Reference Data From Materials Project: {formula:LiCo2O2F3,spaceGroup:Cmcm,id:mp-850987} |
| RD_548979437699_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_767342604587_000 and ClusterEnergyAndForces_6atom_Si__TE_767342604587_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_548984557515_000 | computation | Reference Data From Materials Project: {formula:Ho2TlAg,spaceGroup:Fm-3m,id:mp-861993} |
| RD_548990238168_000 | computation | Reference Data From Materials Project: {formula:LiNb3O8,spaceGroup:P2_1/c,id:mp-3368} |
| RD_548995236172_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571578} |
| RD_548997416037_000 | computation | Reference Data From Materials Project: {formula:Al5HO8,spaceGroup:P6_3mc,id:mp-696529} |
| RD_549009757580_000 | computation | Reference Data From Materials Project: {formula:Ta2BeO6,spaceGroup:Pnma,id:mp-772825} |
| RD_549024675885_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-761535} |
| RD_549052326233_000 | computation | Reference Data From Materials Project: {formula:LuOs2,spaceGroup:P6_3/mmc,id:mp-567590} |
| RD_549056811644_000 | computation | Reference Data From Materials Project: {formula:CuSe2,spaceGroup:Pa3,id:mp-2280} |
| RD_549077899607_000 | computation | Reference Data From Materials Project: {formula:MnAlCo2,spaceGroup:Fm-3m,id:mp-3623} |
| RD_549081337174_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_549106728004_000 | computation | Reference Data From Materials Project: {formula:Zr5Al3,spaceGroup:P6_3/mcm,id:mp-2044} |
| RD_549115310363_000 | computation | Reference Data From Materials Project: {formula:Li6V3Cr(PO4)6,spaceGroup:P1,id:mp-761800} |
| RD_549122023341_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-772688} |
| RD_549134192283_000 | computation | Reference Data From Materials Project: {formula:PuCo3,spaceGroup:R-3m,id:mp-22452} |
| RD_549170453013_000 | computation | Ge in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_549216312525_000 | computation | Reference Data From Materials Project: {formula:Rb2AgBr3,spaceGroup:Pmnb,id:mp-567714} |
| RD_549220595399_000 | computation | Reference Data From Materials Project: {formula:Ta2NbOs,spaceGroup:Fm-3m,id:mp-864639} |
| RD_549247991946_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:I4/mmm,id:mp-4853} |
| RD_549274880034_000 | computation | Reference Data From Materials Project: {formula:ScSnPd,spaceGroup:P-62c,id:mp-17092} |
| RD_549293393906_000 | computation | Reference Data From Materials Project: {formula:Li3Co(PO4)2,spaceGroup:P2_1,id:mp-31579} |
| RD_549313124588_000 | computation | Reference Data From Materials Project: {formula:Ba4Ti4O9,spaceGroup:C2/m,id:mp-530879} |
| RD_549315012941_000 | computation | Reference Data From Materials Project: {formula:LiMnV(P2O7)2,spaceGroup:P1,id:mp-766110} |
| RD_549353727857_000 | computation | Reference Data From Materials Project: {formula:Sm3Fe5O12,spaceGroup:Ia-3d,id:mp-19686} |
| RD_549354165044_000 | computation | Reference Data From Materials Project: {formula:Ca2La8Ti5Cr5O30,spaceGroup:P-1,id:mp-743953} |
| RD_549361345536_000 | computation | Reference Data From Materials Project: {formula:Ta6Be15Cu8,spaceGroup:Fm-3m,id:mp-30439} |
| RD_549376237577_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_549380983620_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2_1/c,id:mp-780539} |
| RD_549384587657_000 | computation | Reference Data From Materials Project: {formula:PbS,spaceGroup:Fm-3m,id:mp-21276} |
| RD_549406362265_000 | computation | Reference Data From Materials Project: {formula:Hf4N3,spaceGroup:I4/mmm,id:mp-32994} |
| RD_549443268088_000 | computation | Reference Data From Materials Project: {formula:DySi,spaceGroup:Pmcn,id:mp-1182} |
| RD_549453921726_000 | computation | Reference Data From Materials Project: {formula:Fe7C3,spaceGroup:Pnma,id:mp-21717} |
| RD_549466843698_000 | computation | Reference Data From Materials Project: {formula:CoTeMoO6,spaceGroup:P2_12_12,id:mp-560750} |
| RD_549477183348_000 | computation | Reference Data From Materials Project: {formula:Fe(CoO3)2,spaceGroup:Ccme,id:mp-765838} |
| RD_549490482677_000 | computation | Reference Data From Materials Project: {formula:CsTiH24(SO10)2,spaceGroup:Pa3,id:mp-699489} |
| RD_549527265100_000 | computation | Reference Data From Materials Project: {formula:ZnFeC5N6O,spaceGroup:R-3,id:mp-637295} |
| RD_549538131858_000 | computation | Reference Data From Materials Project: {formula:K2CO3,spaceGroup:C2/c,id:mp-554072} |
| RD_549545533687_000 | computation | Reference Data From Materials Project: {formula:Gd2CCl2,spaceGroup:P-3m1,id:mp-29394} |
| RD_549551199555_000 | computation | Reference Data From Materials Project: {formula:ZrTe,spaceGroup:P6_3/mmc,id:mp-1319} |
| RD_549565617491_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Cm,id:mp-705593} |
| RD_549576803485_000 | computation | Reference Data From Materials Project: {formula:W8O21,spaceGroup:Pmcb,id:mp-579377} |
| RD_549582452652_000 | computation | Reference Data From Materials Project: {formula:Li7Mn3(SiO6)2,spaceGroup:C2/m,id:mp-767011} |
| RD_549597015640_000 | computation | Reference Data From Materials Project: {formula:K23Na8(CdIn4)12,spaceGroup:P6/mmm,id:mp-633668} |
| RD_549605601580_000 | computation | Reference Data From Materials Project: {formula:K4TiO4,spaceGroup:P-1,id:mp-756510} |
| RD_549606743719_000 | computation | Reference Data From Materials Project: {formula:TiAuCl,spaceGroup:F-43m,id:mp-962077} |
| RD_549611188626_000 | computation | Reference Data From Materials Project: {formula:NaSiSbCO7,spaceGroup:P2_1,id:mp-772595} |
| RD_549624175598_000 | computation | Reference Data From Materials Project: {formula:TmBRh3,spaceGroup:Pm-3m,id:mp-5438} |
| RD_549649290360_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4/mmm,id:mp-600003} |
| RD_549718849583_000 | computation | Reference Data From Materials Project: {formula:La3AlVS7,spaceGroup:P6_3,id:mp-867967} |
| RD_549719317667_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-778776} |
| RD_549744404937_000 | computation | Reference Data From Materials Project: {formula:EuNi2B2C,spaceGroup:I4/mmm,id:mp-21064} |
| RD_549756323115_000 | computation | Reference Data From Materials Project: {formula:Ca(GaS2)2,spaceGroup:Fddd,id:mp-14423} |
| RD_549779661692_000 | computation | Reference Data From Materials Project: {formula:BaNi2(AsO4)2,spaceGroup:R-3,id:mp-19388} |
| RD_549784763823_000 | computation | Reference Data From Materials Project: {formula:LaTiO3,spaceGroup:Pm-3m,id:mp-8020} |
| RD_549786486864_000 | computation | Reference Data From Materials Project: {formula:Zr(WO4)2,spaceGroup:P2_12_12_1,id:mp-579356} |
| RD_549806964237_000 | computation | Reference Data From Materials Project: {formula:Li66Be24H35,spaceGroup:P1,id:mp-722623} |
| RD_549807168993_000 | computation | Reference Data From Materials Project: {formula:Mg2AgIr,spaceGroup:Fm-3m,id:mp-864976} |
| RD_549820636211_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P1,id:mp-31960} |
| RD_549859630013_000 | computation | Reference Data From Materials Project: {formula:TiHg6As4Cl7,spaceGroup:Pa3,id:mp-570995} |
| RD_549924346635_000 | computation | Reference Data From Materials Project: {formula:Cs2RbBiF6,spaceGroup:Fm-3m,id:mp-559695} |
| RD_549944878000_000 | computation | Reference Data From Materials Project: {formula:Mn2SnS4,spaceGroup:Cmmm,id:mp-21139} |
| RD_549948797011_000 | computation | Reference Data From Materials Project: {formula:LiGeRh2,spaceGroup:Fm-3m,id:mp-13322} |
| RD_549948885779_000 | computation | Reference Data From Materials Project: {formula:CdBr2,spaceGroup:P6_3mc,id:mp-27934} |
| RD_549957505665_000 | computation | Reference Data From Materials Project: {formula:BeSe,spaceGroup:F-43m,id:mp-1541} |
| RD_549958345115_000 | computation | Reference Data From Materials Project: {formula:CeAl3Ni2,spaceGroup:P6/mmm,id:mp-20338} |
| RD_549963682301_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pcnb,id:mp-10948} |
| RD_549963779384_000 | computation | Reference Data From Materials Project: {formula:Li6Co11(OF12)2,spaceGroup:P1,id:mp-764192} |
| RD_549978959043_000 | computation | Reference Data From Materials Project: {formula:LuNbRu2,spaceGroup:Fm-3m,id:mp-865255} |
| RD_549997497950_000 | computation | Reference Data From Materials Project: {formula:Cs2Zr(SiO3)3,spaceGroup:P6_3/m,id:mp-6694} |
| RD_550002333032_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_467157446530_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_467157446530_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_550010743351_000 | computation | Si in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_550018014898_000 | computation | Reference Data From Materials Project: {formula:In(HO)3,spaceGroup:R-3,id:mp-626411} |
| RD_550018634543_000 | computation | Reference Data From Materials Project: {formula:Li6CuS4,spaceGroup:Im2m,id:mp-867701} |
| RD_550093582118_000 | computation | Reference Data From Materials Project: {formula:Ti2MnRh,spaceGroup:Fm-3m,id:mp-866218} |
| RD_550100695616_000 | computation | HgSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_550116951026_000 | computation | OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_550121984962_000 | computation | Reference Data From Materials Project: {formula:Ba3SrNb2O9,spaceGroup:P6_3/mmc,id:mp-540794} |
| RD_550148017152_000 | computation | Reference Data From Materials Project: {formula:Cs3TlO3,spaceGroup:P2_1/c,id:mp-756122} |
| RD_550151877143_000 | computation | Reference Data From Materials Project: {formula:Ho2CdOs,spaceGroup:Fm-3m,id:mp-863652} |
| RD_550155278341_000 | computation | Reference Data From Materials Project: {formula:RbAl11O17,spaceGroup:P6_3/mmc,id:mp-766387} |
| RD_550161311416_000 | computation | Reference Data From Materials Project: {formula:CrH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-745047} |
| RD_550164193071_000 | computation | Reference Data From Materials Project: {formula:CuPt7,spaceGroup:Fm-3m,id:mp-12608} |
| RD_550166779534_000 | computation | Reference Data From Materials Project: {formula:SnSe,spaceGroup:Fm-3m,id:mp-2693} |
| RD_550172848290_000 | computation | Reference Data From Materials Project: {formula:VH2SeO5,spaceGroup:P-1,id:mp-743869} |
| RD_550175284655_000 | computation | Reference Data From Materials Project: {formula:SrAsPt,spaceGroup:P6_3/mmc,id:mp-8456} |
| RD_550211309115_000 | computation | Reference Data From Materials Project: {formula:SrFe12O19,spaceGroup:P6_3/mmc,id:mp-19538} |
| RD_550212369466_000 | computation | Reference Data From Materials Project: {formula:Li3Co4O4F3,spaceGroup:I4/mmm,id:mp-764028} |
| RD_550216349064_000 | computation | Reference Data From Materials Project: {formula:Y2In,spaceGroup:P6_3/mmc,id:mp-21294} |
| RD_550223647786_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:Pmmn,id:mp-18767} |
| RD_550225454662_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-763427} |
| RD_550230495001_000 | computation | Reference Data From Materials Project: {formula:Li5V5O9F,spaceGroup:P1,id:mp-765447} |
| RD_550230904737_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_173243681049_000 and ClusterEnergyAndForces_6atom_Si__TE_173243681049_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_550238151834_000 | computation | Reference Data From Materials Project: {formula:Sc3TlB,spaceGroup:Pm-3m,id:mp-10140} |
| RD_550252762150_000 | computation | Reference Data From Materials Project: {formula:Sr4Nb2O9,spaceGroup:P-3,id:mp-28940} |
| RD_550265918792_000 | computation | Reference Data From Materials Project: {formula:Ca(CeS2)2,spaceGroup:I-42d,id:mp-33560} |
| RD_550270024526_000 | computation | Reference Data From Materials Project: {formula:GdAlPd,spaceGroup:P-62m,id:mp-20058} |
| RD_550275621137_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_550296112081_000 | computation | Reference Data From Materials Project: {formula:TbNaO2,spaceGroup:I4_1/amd,id:mp-6964} |
| RD_550306923464_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe(CN)6,spaceGroup:P-31m,id:mp-567650} |
| RD_550309386484_000 | computation | Reference Data From Materials Project: {formula:ErAsPd,spaceGroup:Pmnb,id:mp-13271} |
| RD_550319321339_000 | computation | Reference Data From Materials Project: {formula:Na2MgInF7,spaceGroup:Pmcn,id:mp-10837} |
| RD_550335419325_000 | computation | Reference Data From Materials Project: {formula:ReSF4,spaceGroup:Pbc2_1,id:mp-560960} |
| RD_550349715887_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_409656752556_000 and ClusterEnergyAndForces_7atom_Si__TE_409656752556_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_550363123425_000 | computation | Reference Data From Materials Project: {formula:Na2CaPO4F,spaceGroup:Cm,id:mp-39260} |
| RD_550365233547_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_550374244273_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:P2_1/c,id:mp-863878} |
| RD_550380883946_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P1,id:mp-765077} |
| RD_550397861852_000 | computation | Reference Data From Materials Project: {formula:Li2SnAu,spaceGroup:F-43m,id:mp-30405} |
| RD_550405054935_000 | computation | Reference Data From Materials Project: {formula:FePt3,spaceGroup:Pm-3m,id:mp-649} |
| RD_550414418462_000 | computation | Reference Data From Materials Project: {formula:LiSn4(PO4)3,spaceGroup:Pnma,id:mp-757747} |
| RD_550418143145_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe3(TeO8)2,spaceGroup:Cm,id:mp-761586} |
| RD_550426970260_000 | computation | Reference Data From Materials Project: {formula:Rb2LiVS4,spaceGroup:Fddd,id:mp-558815} |
| RD_550433462513_000 | computation | Reference Data From Materials Project: {formula:BiI4,spaceGroup:Imma,id:mp-950217} |
| RD_550449889903_000 | computation | NiO 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_550465118266_000 | computation | Reference Data From Materials Project: {formula:AsS,spaceGroup:C2/c,id:mp-542846} |
| RD_550467988640_000 | computation | Reference Data From Materials Project: {formula:U6Ni,spaceGroup:I4/mcm,id:mp-636821} |
| RD_550486919971_000 | computation | Reference Data From Materials Project: {formula:K3Hg3S2Br5O6,spaceGroup:Pmcn,id:mp-561414} |
| RD_550487076287_000 | computation | Reference Data From Materials Project: {formula:Lu2PdPt,spaceGroup:Fm-3m,id:mp-865326} |
| RD_550494859866_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3O6,spaceGroup:Fddd,id:mp-762482} |
| RD_550498865715_000 | computation | Reference Data From Materials Project: {formula:BaTi2O5,spaceGroup:C2,id:mp-555966} |
| RD_550513088222_000 | computation | Reference Data From Materials Project: {formula:AlH15(NF)6,spaceGroup:P2_12_12_1,id:mp-541900} |
| RD_550524006429_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-778920} |
| RD_550529094316_000 | computation | AlTi in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_550547638740_000 | computation | Reference Data From Materials Project: {formula:Gd(HO)3,spaceGroup:P6_3/m,id:mp-24073} |
| RD_550559314722_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_550603884044_000 | computation | Reference Data From Materials Project: {formula:SrSnO3,spaceGroup:Imcm,id:mp-12866} |
| RD_550611905947_000 | computation | Reference Data From Materials Project: {formula:V5O9,spaceGroup:P-1,id:mp-558587} |
| RD_550619556746_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr2O6,spaceGroup:C2/m,id:mp-850919} |
| RD_550628568598_000 | computation | Reference Data From Materials Project: {formula:Mg(RhO2)2,spaceGroup:Fd-3m,id:mp-3319} |
| RD_550663856430_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_550665012347_000 | computation | Reference Data From Materials Project: {formula:CaHg2,spaceGroup:P6/mmm,id:mp-11287} |
| RD_550669027057_000 | computation | Reference Data From Materials Project: {formula:MoSe2,spaceGroup:P6_3/mmc,id:mp-1634} |
| RD_550693226595_000 | computation | Reference Data From Materials Project: {formula:Li3MnO4,spaceGroup:I-43m,id:mp-764778} |
| RD_550702008901_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_550703250659_000 | computation | Reference Data From Materials Project: {formula:TlCd(NO2)3,spaceGroup:Pm3,id:mp-22043} |
| RD_550704887535_000 | computation | Reference Data From Materials Project: {formula:CeFe5,spaceGroup:P6/mmm,id:mp-11317} |
| RD_550716845437_000 | computation | Reference Data From Materials Project: {formula:Nd2(SO4)3,spaceGroup:C2/c,id:mp-29265} |
| RD_550720217679_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr2Co(PO4)6,spaceGroup:P1,id:mp-771298} |
| RD_550739275346_000 | computation | Reference Data From Materials Project: {formula:SmTl(MoO4)2,spaceGroup:Pcnb,id:mp-19480} |
| RD_550752898984_000 | computation | Reference Data From Materials Project: {formula:U2Si4W3,spaceGroup:P2_1/c,id:mp-9278} |
| RD_550757556960_000 | computation | FeNb in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_550758759384_000 | computation | Reference Data From Materials Project: {formula:K(Mo2O3)2,spaceGroup:P4/mbm,id:mp-541402} |
| RD_550761908809_000 | computation | Reference Data From Materials Project: {formula:Rb2TaCuS4,spaceGroup:Fddd,id:mp-11923} |
| RD_550773789340_000 | computation | Reference Data From Materials Project: {formula:BaYMn2O5,spaceGroup:P4/mmm,id:mp-18850} |
| RD_550782171319_000 | computation | Reference Data From Materials Project: {formula:In2Br3,spaceGroup:P2_1,id:mp-685174} |
| RD_550786319173_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:Pc,id:mp-770338} |
| RD_550791695935_000 | computation | Reference Data From Materials Project: {formula:TbCs2KCl6,spaceGroup:Fm-3m,id:mp-580631} |
| RD_550801192405_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:P-1,id:mp-770076} |
| RD_550811776218_000 | computation | Reference Data From Materials Project: {formula:Li2UBr6,spaceGroup:P-31c,id:mp-675438} |
| RD_550839599903_000 | computation | Reference Data From Materials Project: {formula:Li3Zn3(Ge3O8)2,spaceGroup:P2_1,id:mp-772979} |
| RD_550853165673_000 | computation | Reference Data From Materials Project: {formula:PuCl2,spaceGroup:P4_2/mnm,id:mp-867358} |
| RD_550853627566_000 | computation | Reference Data From Materials Project: {formula:LiMoO2,spaceGroup:P2_1/c,id:mp-690493} |
| RD_550860630612_000 | computation | Reference Data From Materials Project: {formula:CuBi,spaceGroup:P6_3/mmc,id:mp-569792} |
| RD_550875493077_000 | computation | Reference Data From Materials Project: {formula:MnH4(BrO)2,spaceGroup:C2/m,id:mp-25047} |
| RD_550882224805_000 | computation | Reference Data From Materials Project: {formula:As3Pb5ClO9,spaceGroup:P6_3/m,id:mp-510724} |
| RD_550904095821_000 | computation | Reference Data From Materials Project: {formula:MnAu,spaceGroup:Pm-3m,id:mp-12674} |
| RD_550932820708_000 | computation | Reference Data From Materials Project: {formula:YSbPt,spaceGroup:F-43m,id:mp-4964} |
| RD_550958444569_000 | computation | Reference Data From Materials Project: {formula:CaCuAs,spaceGroup:P6_3/mmc,id:mp-4120} |
| RD_550959555224_000 | computation | Reference Data From Materials Project: {formula:RbTa(GeO3)3,spaceGroup:P-6c2,id:mp-540632} |
| RD_550973640703_000 | computation | Reference Data From Materials Project: {formula:HfO2,spaceGroup:P4_2/mnm,id:mp-776532} |
| RD_550976090421_000 | computation | Reference Data From Materials Project: {formula:Li6FeNi9O20,spaceGroup:P-1,id:mp-762842} |
| RD_551030985698_000 | computation | OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_551040925786_000 | computation | Reference Data From Materials Project: {formula:Fe3WC14(SO7)2,spaceGroup:C2/m,id:mp-650029} |
| RD_551081616687_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_369345599491_000 and ClusterEnergyAndForces_5atom_Si__TE_369345599491_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_551105782194_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:I4/mmm,id:mp-753371} |
| RD_551126807441_000 | computation | Reference Data From Materials Project: {formula:MnV4CuO12,spaceGroup:C2,id:mp-771461} |
| RD_551133439342_000 | computation | Reference Data From Materials Project: {formula:U3(Al3Ru)4,spaceGroup:P6_3/mmc,id:mp-568842} |
| RD_551135519251_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P2_1cn,id:mp-559689} |
| RD_551152322536_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:R-3m,id:mp-866951} |
| RD_551159883784_000 | computation | Reference Data From Materials Project: {formula:Mn2Cr3Co3O16,spaceGroup:Cm,id:mp-761802} |
| RD_551163455383_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761490} |
| RD_551164533770_000 | computation | Reference Data From Materials Project: {formula:Nb3Te4,spaceGroup:P6_3/m,id:mp-7564} |
| RD_551167514660_000 | computation | Reference Data From Materials Project: {formula:Ba6(NiO3)5,spaceGroup:R32,id:mp-562155} |
| RD_551182178964_000 | computation | Reference Data From Materials Project: {formula:Ti3MnCr(PO4)6,spaceGroup:R3,id:mp-772341} |
| RD_551211296890_000 | computation | Reference Data From Materials Project: {formula:TaTl3S4,spaceGroup:I-43m,id:mp-7562} |
| RD_551213711312_000 | computation | Reference Data From Materials Project: {formula:Sr2Si2CuO7,spaceGroup:P-42_1m,id:mp-15748} |
| RD_551233930168_000 | computation | Reference Data From Materials Project: {formula:MnAsRh,spaceGroup:P-62m,id:mp-567856} |
| RD_551249408372_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fddd,id:mp-555483} |
| RD_551259476775_000 | computation | Reference Data From Materials Project: {formula:Ca5MnSi9(Pb3O11)3,spaceGroup:P-6,id:mp-651786} |
| RD_551295205602_000 | computation | Reference Data From Materials Project: {formula:Li2CoNiO4,spaceGroup:I-4m2,id:mp-761608} |
| RD_551312864718_000 | computation | Reference Data From Materials Project: {formula:Ga2Au,spaceGroup:Fm-3m,id:mp-2776} |
| RD_551319447379_000 | computation | Reference Data From Materials Project: {formula:PmSbPd2,spaceGroup:Fm-3m,id:mp-862957} |
| RD_551321371585_000 | computation | Reference Data From Materials Project: {formula:PaMn2Al,spaceGroup:Fm-3m,id:mp-861991} |
| RD_551325895187_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3ClO12,spaceGroup:P-43n,id:mp-23656} |
| RD_551385430132_000 | computation | Reference Data From Materials Project: {formula:BaNbO3,spaceGroup:Pm-3m,id:mp-3020} |
| RD_551391411624_000 | computation | Reference Data From Materials Project: {formula:Mn4Al19,spaceGroup:Pm3,id:mp-30526} |
| RD_551406464285_000 | computation | Reference Data From Materials Project: {formula:Th2AuF11,spaceGroup:I4/mcm,id:mp-29890} |
| RD_551414562362_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:P6/mmm,id:mp-754417} |
| RD_551415412415_000 | computation | Reference Data From Materials Project: {formula:LiY2Pt,spaceGroup:Fm-3m,id:mp-867121} |
| RD_551421075557_000 | computation | Reference Data From Materials Project: {formula:Lu2AgAu,spaceGroup:Fm-3m,id:mp-865445} |
| RD_551438269413_000 | computation | Reference Data From Materials Project: {formula:Ac2SnHg,spaceGroup:Fm-3m,id:mp-864795} |
| RD_551443882592_000 | computation | Reference Data From Materials Project: {formula:BaGdCl5,spaceGroup:C2/c,id:mp-29538} |
| RD_551457901461_000 | computation | HMg in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_551460229932_000 | computation | Reference Data From Materials Project: {formula:CsSmO2,spaceGroup:P6_3/mmc,id:mp-7977} |
| RD_551505498047_000 | computation | Reference Data From Materials Project: {formula:Fe(NiO2)2,spaceGroup:Fd-3m,id:mp-640147} |
| RD_551553854202_000 | computation | Reference Data From Materials Project: {formula:Cr(Bi7O12)2,spaceGroup:P1,id:mp-698567} |
| RD_551562447372_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:P-1,id:mp-540363} |
| RD_551577074641_000 | computation | Reference Data From Materials Project: {formula:LiAgF3,spaceGroup:P6_122,id:mp-760151} |
| RD_551578315156_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761520} |
| RD_551591671709_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764749} |
| RD_551593336556_000 | computation | Reference Data From Materials Project: {formula:CrHSe3O8,spaceGroup:Pnma,id:mp-762136} |
| RD_551598723467_000 | computation | Reference Data From Materials Project: {formula:Lu2Cu2O5,spaceGroup:Pbn2_1,id:mp-15335} |
| RD_551606630220_000 | computation | Reference Data From Materials Project: {formula:Co3(PO4)4,spaceGroup:P2_1/c,id:mp-31554} |
| RD_551610713707_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:P1,id:mp-764045} |
| RD_551629950656_000 | computation | Reference Data From Materials Project: {formula:Ce2SeO2,spaceGroup:P-3m1,id:mp-754640} |
| RD_551638185137_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3(CoO8)2,spaceGroup:P1,id:mp-770518} |
| RD_551638697909_000 | computation | Reference Data From Materials Project: {formula:ErNi2B2C,spaceGroup:I4/mmm,id:mp-6098} |
| RD_551639834709_000 | computation | Reference Data From Materials Project: {formula:FeSe,spaceGroup:P6_3/mmc,id:mp-1090} |
| RD_551646406101_000 | computation | Reference Data From Materials Project: {formula:Sb3Rh,spaceGroup:Im3,id:mp-2395} |
| RD_551671704932_000 | computation | Reference Data From Materials Project: {formula:HgI2,spaceGroup:Ccm2_1,id:mp-23173} |
| RD_551675090573_000 | computation | Reference Data From Materials Project: {formula:Cd3P2,spaceGroup:Pn-3m,id:mp-21185} |
| RD_551707426926_000 | computation | Reference Data From Materials Project: {formula:Sc2BC2,spaceGroup:I4/mmm,id:mp-10343} |
| RD_551708787704_000 | computation | Reference Data From Materials Project: {formula:TmMg2,spaceGroup:P6_3/mmc,id:mp-2214} |
| RD_551710563073_000 | computation | Reference Data From Materials Project: {formula:Ti3In3Rh2,spaceGroup:P-62m,id:mp-11073} |
| RD_551721000825_000 | computation | Reference Data From Materials Project: {formula:Rb3LiZn2(MoO4)4,spaceGroup:I-42d,id:mp-743928} |
| RD_551725819513_000 | computation | Reference Data From Materials Project: {formula:TaVO5,spaceGroup:Pmcn,id:mp-32407} |
| RD_551756054144_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnSb)2,spaceGroup:P-3m1,id:mp-7431} |
| RD_551760609087_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:P-1,id:mp-697733} |
| RD_551788871807_000 | computation | Reference Data From Materials Project: {formula:Ca3ZrSi2O9,spaceGroup:P2_1/c,id:mp-15004} |
| RD_551811597870_000 | computation | Reference Data From Materials Project: {formula:KNa22C2S9ClO42,spaceGroup:P6_3/m,id:mp-23660} |
| RD_551837285970_000 | computation | Reference Data From Materials Project: {formula:Na9Fe10(SiO3)20,spaceGroup:P1,id:mp-775293} |
| RD_551837947246_000 | computation | Reference Data From Materials Project: {formula:GeWO4,spaceGroup:P2_1/c,id:mp-773397} |
| RD_551860547952_000 | computation | Reference Data From Materials Project: {formula:Li6Cr5(P2O7)4,spaceGroup:P-1,id:mp-762941} |
| RD_551866390028_000 | computation | Reference Data From Materials Project: {formula:Sr3LaBr9,spaceGroup:Pc,id:mp-771955} |
| RD_551898809796_000 | computation | Reference Data From Materials Project: {formula:CoH2SO5,spaceGroup:C2/c,id:mp-643547} |
| RD_551931178025_000 | computation | Reference Data From Materials Project: {formula:La17Mn17O54,spaceGroup:P1,id:mp-705870} |
| RD_551952749576_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571136} |
| RD_551954837143_000 | computation | Reference Data From Materials Project: {formula:La,spaceGroup:Im-3m,id:mp-10023} |
| RD_551966989583_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:Pc,id:mp-626073} |
| RD_551967257359_000 | computation | Reference Data From Materials Project: {formula:SrAs,spaceGroup:P-62m,id:mp-1049} |
| RD_551990889953_000 | computation | Reference Data From Materials Project: {formula:Dy2InAu2,spaceGroup:P4/mbm,id:mp-21866} |
| RD_552006357351_000 | computation | Reference Data From Materials Project: {formula:Li6CrFe3(PO4)6,spaceGroup:P1,id:mp-767788} |
| RD_552008696936_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3SbO8,spaceGroup:P31c,id:mp-763186} |
| RD_552012733184_000 | computation | Reference Data From Materials Project: {formula:GaCuTe2,spaceGroup:I4_1/amd,id:mp-676248} |
| RD_552014706975_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Cc,id:mp-762293} |
| RD_552033297645_000 | computation | Reference Data From Materials Project: {formula:V3Pt,spaceGroup:Pm-3n,id:mp-2211} |
| RD_552040258260_000 | computation | Reference Data From Materials Project: {formula:LaW9O28,spaceGroup:P6mm,id:mp-767645} |
| RD_552050415337_000 | computation | Reference Data From Materials Project: {formula:Nd3InC,spaceGroup:Pm-3m,id:mp-606671} |
| RD_552068159041_000 | computation | Reference Data From Materials Project: {formula:Sn(SeO3)2,spaceGroup:P2_1/c,id:mp-555682} |
| RD_552085175022_000 | computation | Reference Data From Materials Project: {formula:LuAsO4,spaceGroup:I4_1/amd,id:mp-7644} |
| RD_552088454786_000 | computation | Reference Data From Materials Project: {formula:AlRh,spaceGroup:Pm-3m,id:mp-364} |
| RD_552097058103_000 | computation | Reference Data From Materials Project: {formula:Pr2I5,spaceGroup:P2_1/m,id:mp-22854} |
| RD_552099176037_000 | computation | Reference Data From Materials Project: {formula:Ce2Te3,spaceGroup:I-42d,id:mp-32838} |
| RD_552124163507_000 | computation | Reference Data From Materials Project: {formula:TiFeO3,spaceGroup:R-3,id:mp-19417} |
| RD_552134540277_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_552139903597_000 | computation | Reference Data From Materials Project: {formula:AsBr5F6,spaceGroup:C2/c,id:mp-28647} |
| RD_552140182409_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P-1,id:mp-771366} |
| RD_552146138195_000 | computation | Reference Data From Materials Project: {formula:Na2Sn3Au,spaceGroup:P6_3/mmc,id:mp-570351} |
| RD_552146257165_000 | computation | Reference Data From Materials Project: {formula:Re2CuCl,spaceGroup:Fm-3m,id:mp-631418} |
| RD_552170455470_000 | computation | Reference Data From Materials Project: {formula:Ba5SrNd2Fe4O15,spaceGroup:Cc,id:mp-698854} |
| RD_552171944341_000 | computation | Reference Data From Materials Project: {formula:Li3V2CrO6,spaceGroup:C2/m,id:mp-771655} |
| RD_552194018960_000 | computation | Reference Data From Materials Project: {formula:H4NClO4,spaceGroup:Pna2_1,id:mp-698084} |
| RD_552236925649_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:P2_1/c,id:mp-759345} |
| RD_552276309733_000 | computation | Reference Data From Materials Project: {formula:In2CoS4,spaceGroup:Fd-3m,id:mp-21173} |
| RD_552278749589_000 | computation | Reference Data From Materials Project: {formula:BaP2(HO2)4,spaceGroup:Pccn,id:mp-706400} |
| RD_552283020217_000 | computation | Reference Data From Materials Project: {formula:CePt3,spaceGroup:Pm-3m,id:mp-11318} |
| RD_552287214108_000 | computation | Reference Data From Materials Project: {formula:Y2Mn2O7,spaceGroup:Fd-3m,id:mp-18831} |
| RD_552293970792_000 | computation | Reference Data From Materials Project: {formula:YbCdAu2,spaceGroup:Fm-3m,id:mp-865740} |
| RD_552299635222_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:P1,id:mp-626362} |
| RD_552334973544_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_552346486095_000 | computation | Reference Data From Materials Project: {formula:H16RhN5(Cl2O)3,spaceGroup:R32,id:mp-866658} |
| RD_552352457891_000 | computation | Reference Data From Materials Project: {formula:K2Ni2(SO4)3,spaceGroup:P2_13,id:mp-19577} |
| RD_552376641341_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2(HO)12,spaceGroup:Ia-3d,id:mp-744565} |
| RD_552390431768_000 | computation | Reference Data From Materials Project: {formula:Mn3GeIr,spaceGroup:P2_13,id:mp-22492} |
| RD_552394879766_000 | computation | Reference Data From Materials Project: {formula:YbAg2,spaceGroup:Imma,id:mp-568559} |
| RD_552399539439_000 | computation | Reference Data From Materials Project: {formula:Ce4GeS3,spaceGroup:I4/mmm,id:mp-675328} |
| RD_552427451470_000 | computation | Reference Data From Materials Project: {formula:Hf5Sb3,spaceGroup:Pnma,id:mp-17466} |
| RD_552449690324_000 | computation | Reference Data From Materials Project: {formula:HfCo2,spaceGroup:Fd-3m,id:mp-2337} |
| RD_552460770304_000 | computation | Reference Data From Materials Project: {formula:CeSiBO5,spaceGroup:P3_1,id:mp-22225} |
| RD_552463452985_000 | computation | Reference Data From Materials Project: {formula:Na10Be4Si4O17,spaceGroup:P-43m,id:mp-555606} |
| RD_552486461173_000 | computation | SeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_552511377678_000 | computation | Reference Data From Materials Project: {formula:Na3AsO4,spaceGroup:Pmn2_1,id:mp-756044} |
| RD_552515132995_000 | computation | Reference Data From Materials Project: {formula:In6Ge2PtO9,spaceGroup:Fm-3m,id:mp-22186} |
| RD_552547757071_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:R-3c,id:mp-3953} |
| RD_552549173983_000 | computation | HV in AFLOW crystal prototype AB2_mC6_12_a_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_552553595734_000 | computation | Reference Data From Materials Project: {formula:AgClO4,spaceGroup:F-43m,id:mp-551758} |
| RD_552557245950_000 | computation | Reference Data From Materials Project: {formula:Li2CrP2O7,spaceGroup:C2/c,id:mp-689934} |
| RD_552565843663_000 | computation | Reference Data From Materials Project: {formula:Zr3Pb(O2F3)2,spaceGroup:Fm-3m,id:mp-541097} |
| RD_552577591843_000 | computation | Reference Data From Materials Project: {formula:LiMgCr3(SO4)6,spaceGroup:P-1,id:mp-694995} |
| RD_552590728548_000 | computation | Reference Data From Materials Project: {formula:Sm,spaceGroup:R-3m,id:mp-86} |
| RD_552591073936_000 | computation | Reference Data From Materials Project: {formula:KC8,spaceGroup:Fddd,id:mp-28930} |
| RD_552607214973_000 | computation | Reference Data From Materials Project: {formula:CsAlBr4,spaceGroup:Pmcn,id:mp-29103} |
| RD_552607676298_000 | computation | Reference Data From Materials Project: {formula:Fe43O64,spaceGroup:C2,id:mp-705779} |
| RD_552639449730_000 | computation | Reference Data From Materials Project: {formula:Li4Cr7(PO4)6,spaceGroup:Cm,id:mp-778357} |
| RD_552641206284_000 | computation | Reference Data From Materials Project: {formula:VCr(P2O7)2,spaceGroup:P1,id:mp-767779} |
| RD_552643532643_000 | computation | Reference Data From Materials Project: {formula:Sm(FeO2)2,spaceGroup:R3m,id:mp-793791} |
| RD_552644047476_000 | computation | Reference Data From Materials Project: {formula:Li2CeGe,spaceGroup:P6_3/mmc,id:mp-30042} |
| RD_552649779718_000 | computation | Reference Data From Materials Project: {formula:TiGePd,spaceGroup:P-62m,id:mp-16740} |
| RD_552670413971_000 | computation | Reference Data From Materials Project: {formula:Bi3SbO7,spaceGroup:P-1,id:mp-30304} |
| RD_552685381040_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:Cm,id:mp-568752} |
| RD_552696524252_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Pbnm,id:mp-765034} |
| RD_552704090819_000 | computation | Reference Data From Materials Project: {formula:Cs4BiSbCl12,spaceGroup:I4_1/amd,id:mp-23583} |
| RD_552706227752_000 | computation | Reference Data From Materials Project: {formula:Tm2S3,spaceGroup:Pmcn,id:mp-974} |
| RD_552715308853_000 | computation | Reference Data From Materials Project: {formula:TiPb9O11,spaceGroup:P4,id:mp-674350} |
| RD_552719067027_000 | computation | Reference Data From Materials Project: {formula:Mn2V3O12,spaceGroup:P2_1/c,id:mp-850239} |
| RD_552736388197_000 | computation | Reference Data From Materials Project: {formula:Ti2MnIr,spaceGroup:Fm-3m,id:mp-865569} |
| RD_552740851513_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P1,id:mp-780687} |
| RD_552760311908_000 | computation | BrK 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_552782312831_000 | computation | Reference Data From Materials Project: {formula:Ba13Dy8Zn4Pt4O37,spaceGroup:I4/m,id:mp-555356} |
| RD_552790768702_000 | computation | Reference Data From Materials Project: {formula:Ca4Mg4Fe3H22,spaceGroup:P-43m,id:mp-644264} |
| RD_552794255226_000 | computation | Reference Data From Materials Project: {formula:In2Bi,spaceGroup:P6/mmm,id:mp-571172} |
| RD_552796980244_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_552807918362_000 | computation | Reference Data From Materials Project: {formula:CaSnRh2,spaceGroup:Fm-3m,id:mp-861935} |
| RD_552838752524_000 | computation | Reference Data From Materials Project: {formula:GdBO3,spaceGroup:P6_3/mmc,id:mp-633113} |
| RD_552840763226_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:P2_1/c,id:mp-674334} |
| RD_552842111839_000 | computation | Reference Data From Materials Project: {formula:K(ThSe3)2,spaceGroup:Immm,id:mp-9522} |
| RD_552857144564_000 | computation | Reference Data From Materials Project: {formula:V9O22,spaceGroup:P1,id:mp-777107} |
| RD_552873683639_000 | computation | Reference Data From Materials Project: {formula:TeBr2,spaceGroup:P4_2/mnm,id:mp-867355} |
| RD_552912727001_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H5C2NO10,spaceGroup:Cc,id:mp-723020} |
| RD_552913180343_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_620995722068_000 and ClusterEnergyAndForces_4atom_Si__TE_620995722068_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_552923991441_000 | computation | Reference Data From Materials Project: {formula:As2Os,spaceGroup:Pmnn,id:mp-2455} |
| RD_552943768247_000 | computation | Reference Data From Materials Project: {formula:Tb3Rb2AlF16,spaceGroup:P6_3/mmc,id:mp-559737} |
| RD_552963907105_000 | computation | Reference Data From Materials Project: {formula:NaSbCO2F3,spaceGroup:Cc,id:mp-554716} |
| RD_552965936961_000 | computation | Reference Data From Materials Project: {formula:Sm2MgAl,spaceGroup:Fm-3m,id:mp-867894} |
| RD_552997736758_000 | computation | Reference Data From Materials Project: {formula:TiCoSb,spaceGroup:F-43m,id:mp-5967} |
| RD_553021358746_000 | computation | Reference Data From Materials Project: {formula:LiMnH8(SO6)2,spaceGroup:P1,id:mp-850903} |
| RD_553039847607_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:P2_1/c,id:mp-849460} |
| RD_553058828758_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(GeO4)2,spaceGroup:P1,id:mp-777152} |
| RD_553062765460_000 | computation | Reference Data From Materials Project: {formula:Sr2Co(PO4)2,spaceGroup:P2_1/c,id:mp-630852} |
| RD_553073546660_000 | computation | Reference Data From Materials Project: {formula:Sr3GeO,spaceGroup:Pnam,id:mp-30950} |
| RD_553077950664_000 | computation | Reference Data From Materials Project: {formula:TbAlNi,spaceGroup:P-62m,id:mp-11538} |
| RD_553087419921_000 | computation | Reference Data From Materials Project: {formula:MgPt3,spaceGroup:Pm-3m,id:mp-30777} |
| RD_553115196769_000 | computation | Reference Data From Materials Project: {formula:Sr2LuRuO6,spaceGroup:P2_1/c,id:mp-20687} |
| RD_553134586484_000 | computation | Reference Data From Materials Project: {formula:AsPO4,spaceGroup:Pmcn,id:mp-8140} |
| RD_553136810123_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P1,id:mp-851257} |
| RD_553140509779_000 | computation | Reference Data From Materials Project: {formula:Rb2Sn(GeO3)3,spaceGroup:P-3c1,id:mp-680061} |
| RD_553155826236_000 | computation | Reference Data From Materials Project: {formula:Li4Co5Sb3O16,spaceGroup:Cm,id:mp-771118} |
| RD_553161605673_000 | computation | Reference Data From Materials Project: {formula:PuRu2,spaceGroup:Fd-3m,id:mp-11556} |
| RD_553173749436_000 | computation | Reference Data From Materials Project: {formula:La3SiPd5,spaceGroup:Imcm,id:mp-571217} |
| RD_553196512416_000 | computation | Reference Data From Materials Project: {formula:LiCuO2,spaceGroup:P1,id:mp-753845} |
| RD_553209690636_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:Cmcm,id:mp-32425} |
| RD_553215519411_000 | computation | Reference Data From Materials Project: {formula:In2Au,spaceGroup:Fm-3m,id:mp-22154} |
| RD_553227347613_000 | computation | AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_553245280758_000 | computation | Reference Data From Materials Project: {formula:Pr2ZnIr,spaceGroup:Fm-3m,id:mp-861508} |
| RD_553261484744_000 | computation | Reference Data From Materials Project: {formula:Li24Ti7Cr5O36,spaceGroup:P1,id:mp-771286} |
| RD_553272514503_000 | computation | Reference Data From Materials Project: {formula:Ni3(BiS)2,spaceGroup:C2/m,id:mp-553994} |
| RD_553293776917_000 | computation | Reference Data From Materials Project: {formula:PmGa3,spaceGroup:P6_3/mmc,id:mp-863682} |
| RD_553318147350_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3OF7,spaceGroup:Cc,id:mp-764593} |
| RD_553334935024_000 | computation | Reference Data From Materials Project: {formula:GdCd2,spaceGroup:P6/mmm,id:mp-20965} |
| RD_553343684903_000 | computation | Reference Data From Materials Project: {formula:Sc2CuAu,spaceGroup:Fm-3m,id:mp-867756} |
| RD_553346228169_000 | computation | Reference Data From Materials Project: {formula:Ba14Na11Li5N6,spaceGroup:F-43m,id:mp-645700} |
| RD_553353666971_000 | computation | Cr 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_553369124843_000 | computation | Reference Data From Materials Project: {formula:LaP2,spaceGroup:Cc,id:mp-2804} |
| RD_553369362864_000 | computation | Reference Data From Materials Project: {formula:RbCrF5,spaceGroup:Pmc2_1,id:mp-645979} |
| RD_553371210351_000 | computation | Reference Data From Materials Project: {formula:P6N7Cl9,spaceGroup:C2/c,id:mp-650015} |
| RD_553385480930_000 | computation | Reference Data From Materials Project: {formula:Fe(RhS2)2,spaceGroup:Fd-3m,id:mp-10754} |
| RD_553393432649_000 | computation | Reference Data From Materials Project: {formula:LiMn2O3F,spaceGroup:Cc,id:mp-767636} |
| RD_553396373063_000 | computation | Reference Data From Materials Project: {formula:Y4CdRu,spaceGroup:F-43m,id:mp-568156} |
| RD_553399396904_000 | computation | Reference Data From Materials Project: {formula:Nb5(PPd)4,spaceGroup:I4/m,id:mp-10388} |
| RD_553407454240_000 | computation | Reference Data From Materials Project: {formula:LiVSiO5,spaceGroup:Cmme,id:mp-763247} |
| RD_553416448674_000 | computation | Reference Data From Materials Project: {formula:Ba5As3ClO12,spaceGroup:P6_3/m,id:mp-556761} |
| RD_553427996197_000 | computation | Reference Data From Materials Project: {formula:TmCoC2,spaceGroup:C2mm,id:mp-13502} |
| RD_553455893404_000 | computation | Reference Data From Materials Project: {formula:NiBiB,spaceGroup:F-43m,id:mp-631538} |
| RD_553461107929_000 | computation | Reference Data From Materials Project: {formula:GdBO3,spaceGroup:P6_3/mmc,id:mp-561949} |
| RD_553480743244_000 | computation | Reference Data From Materials Project: {formula:Ca6FeN5,spaceGroup:P6_3/mcm,id:mp-16916} |
| RD_553519162556_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_553521440711_000 | computation | Reference Data From Materials Project: {formula:LiAlO2,spaceGroup:R-3m,id:mp-8001} |
| RD_553527358831_000 | computation | Reference Data From Materials Project: {formula:SrZrS3,spaceGroup:Pbnm,id:mp-5193} |
| RD_553550455184_000 | computation | Reference Data From Materials Project: {formula:K2SbAu,spaceGroup:Cmcm,id:mp-867335} |
| RD_553565398589_000 | computation | Reference Data From Materials Project: {formula:Li35(RuO4)12,spaceGroup:C2,id:mp-757535} |
| RD_553588048314_000 | computation | Reference Data From Materials Project: {formula:Na3SbTe3,spaceGroup:P2_13,id:mp-9191} |
| RD_553591759690_000 | computation | Reference Data From Materials Project: {formula:BeH8(NF2)2,spaceGroup:Pnam,id:mp-695866} |
| RD_553619946995_000 | computation | Reference Data From Materials Project: {formula:Pr5Ge4,spaceGroup:Pnam,id:mp-1908} |
| RD_553656531176_000 | computation | Reference Data From Materials Project: {formula:CrSb,spaceGroup:P6_3/mmc,id:mp-1641} |
| RD_553663012719_000 | computation | Reference Data From Materials Project: {formula:Mn3Co2Te3O16,spaceGroup:Cm,id:mp-774178} |
| RD_553693431584_000 | computation | Reference Data From Materials Project: {formula:Nd12Co6Sn,spaceGroup:Im3,id:mp-510232} |
| RD_553701286958_000 | computation | Reference Data From Materials Project: {formula:Ag3SeNO3,spaceGroup:R3c,id:mp-6476} |
| RD_553716185936_000 | computation | Reference Data From Materials Project: {formula:Rb2Sn2O3,spaceGroup:R-3m,id:mp-7863} |
| RD_553751869920_000 | computation | Reference Data From Materials Project: {formula:CrP3(HO5)2,spaceGroup:P2_1/c,id:mp-605503} |
| RD_553757954175_000 | computation | Reference Data From Materials Project: {formula:Cs2Na2IrO4,spaceGroup:C2/m,id:mp-616507} |
| RD_553769577984_000 | computation | Reference Data From Materials Project: {formula:UB4,spaceGroup:P4/mbm,id:mp-619} |
| RD_553772081951_000 | computation | Reference Data From Materials Project: {formula:CaTaAlO5,spaceGroup:P2_1/c,id:mp-561473} |
| RD_553794749009_000 | computation | Reference Data From Materials Project: {formula:NiBi,spaceGroup:P6_3/mmc,id:mp-22861} |
| RD_553816917487_000 | computation | Reference Data From Materials Project: {formula:In7Pt3,spaceGroup:Im-3m,id:mp-22075} |
| RD_553817859006_000 | computation | Reference Data From Materials Project: {formula:Li2MnPHO5,spaceGroup:P2_1/c,id:mp-782645} |
| RD_553818785461_000 | computation | Reference Data From Materials Project: {formula:Y6CoBi2,spaceGroup:P-62m,id:mp-30921} |
| RD_553822907705_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2VNi3(PO4)6,spaceGroup:P1,id:mp-770417} |
| RD_553837194677_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_553838743648_000 | computation | Reference Data From Materials Project: {formula:Li6MnFe5(BO3)6,spaceGroup:Pm,id:mp-779859} |
| RD_553855407379_000 | computation | Reference Data From Materials Project: {formula:NaC64,spaceGroup:P6_3/mmc,id:mp-571003} |
| RD_553856333445_000 | computation | Reference Data From Materials Project: {formula:LiVFe(P2O7)2,spaceGroup:P1,id:mp-765179} |
| RD_553857865760_000 | computation | Reference Data From Materials Project: {formula:LaInNi2,spaceGroup:Pmmb,id:mp-21207} |
| RD_553868173658_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:Pn2n,id:mp-675324} |
| RD_553870867684_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-765085} |
| RD_553875896662_000 | computation | Reference Data From Materials Project: {formula:CaAl9Ni,spaceGroup:P6_3/mmc,id:mp-3479} |
| RD_553880422787_000 | computation | Reference Data From Materials Project: {formula:Bi12PO20,spaceGroup:I23,id:mp-757798} |
| RD_553885960569_000 | computation | Reference Data From Materials Project: {formula:TeHO3,spaceGroup:Pc,id:mp-625657} |
| RD_553893784096_000 | computation | Reference Data From Materials Project: {formula:Ba3In(BO3)3,spaceGroup:R-3,id:mp-866313} |
| RD_553915370667_000 | computation | Reference Data From Materials Project: {formula:NbFe2,spaceGroup:P6_3/mmc,id:mp-568901} |
| RD_553932036235_000 | computation | Reference Data From Materials Project: {formula:Cs2PdI6,spaceGroup:Fm-3m,id:mp-569066} |
| RD_553941905064_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1,id:mp-25561} |
| RD_553955403162_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(P2O7)4,spaceGroup:P2_1,id:mp-780005} |
| RD_553961015925_000 | computation | Reference Data From Materials Project: {formula:SCl2O,spaceGroup:P2_1/c,id:mp-28406} |
| RD_553963585151_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_553964590109_000 | computation | Reference Data From Materials Project: {formula:Gd5AgS8,spaceGroup:I-4,id:mp-676156} |
| RD_554014803706_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Imcb,id:mp-763191} |
| RD_554057165304_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:Pc,id:mp-626225} |
| RD_554085610619_000 | computation | Reference Data From Materials Project: {formula:K3IO,spaceGroup:Pm-3m,id:mp-28171} |
| RD_554088781588_000 | computation | Reference Data From Materials Project: {formula:MgBe2B,spaceGroup:F-43m,id:mp-631564} |
| RD_554089282136_000 | computation | Reference Data From Materials Project: {formula:SbPOF8,spaceGroup:P2_1/c,id:mp-560310} |
| RD_554097002271_000 | computation | Reference Data From Materials Project: {formula:BaCuCO3F2,spaceGroup:Pbcm,id:mp-556030} |
| RD_554104379116_000 | computation | Reference Data From Materials Project: {formula:SrCrSn(PO4)3,spaceGroup:R-3,id:mp-565195} |
| RD_554108247741_000 | computation | Reference Data From Materials Project: {formula:Ac2HgGe,spaceGroup:Fm-3m,id:mp-861872} |
| RD_554117871822_000 | computation | Reference Data From Materials Project: {formula:Pr3InN,spaceGroup:Pm-3m,id:mp-20990} |
| RD_554122539327_000 | computation | Reference Data From Materials Project: {formula:MnCoSb,spaceGroup:Fm-3m,id:mp-570203} |
| RD_554126813276_000 | computation | Reference Data From Materials Project: {formula:Er3Pd2,spaceGroup:P4/mbm,id:mp-12545} |
| RD_554147461501_000 | computation | Reference Data From Materials Project: {formula:Cu4SnS4,spaceGroup:Pcmn,id:mp-504536} |
| RD_554147988715_000 | computation | Reference Data From Materials Project: {formula:AgH8C4N8F,spaceGroup:P-1,id:mp-759408} |
| RD_554154817169_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-43m,id:mp-600096} |
| RD_554164897253_000 | computation | Reference Data From Materials Project: {formula:CoPH6O6F,spaceGroup:P-1,id:mp-743618} |
| RD_554179273640_000 | computation | Reference Data From Materials Project: {formula:U(NiP)2,spaceGroup:I4/mmm,id:mp-22639} |
| RD_554190860607_000 | computation | NbNi in AFLOW crystal prototype AB3_tI8_139_a_bd (fcc derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_554201616118_000 | computation | Reference Data From Materials Project: {formula:Li2Si4Cu2O11,spaceGroup:P-1,id:mp-766023} |
| RD_554210506732_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_554214567950_000 | computation | Reference Data From Materials Project: {formula:As3Rh,spaceGroup:Im3,id:mp-8182} |
| RD_554224597301_000 | computation | Reference Data From Materials Project: {formula:LiSi2BO6,spaceGroup:P2_1,id:mp-556531} |
| RD_554230663256_000 | computation | Reference Data From Materials Project: {formula:Sm3(GaNi3)2,spaceGroup:Im-3m,id:mp-504614} |
| RD_554232724402_000 | computation | Reference Data From Materials Project: {formula:Tb3(MnGe)4,spaceGroup:Immm,id:mp-613839} |
| RD_554238412977_000 | computation | Reference Data From Materials Project: {formula:Pm2CuGe,spaceGroup:Fm-3m,id:mp-863664} |
| RD_554240923230_000 | computation | Reference Data From Materials Project: {formula:K,spaceGroup:Fm-3m,id:mp-10157} |
| RD_554254824252_000 | computation | Reference Data From Materials Project: {formula:NbInS2,spaceGroup:P-6m2,id:mp-20621} |
| RD_554265571619_000 | computation | Reference Data From Materials Project: {formula:GdNi2,spaceGroup:Fd-3m,id:mp-543019} |
| RD_554279470198_000 | computation | Reference Data From Materials Project: {formula:LiHfPt2,spaceGroup:Fm-3m,id:mp-867834} |
| RD_554306505958_000 | computation | Reference Data From Materials Project: {formula:Fe4H14O13,spaceGroup:P1,id:mp-626851} |
| RD_554322710992_000 | computation | Reference Data From Materials Project: {formula:UCu5Sn,spaceGroup:P6_3/mmc,id:mp-542750} |
| RD_554325615422_000 | computation | Reference Data From Materials Project: {formula:Al11InO17,spaceGroup:P6_3/mmc,id:mp-766248} |
| RD_554329219495_000 | computation | Reference Data From Materials Project: {formula:H8Pt(NCl3)2,spaceGroup:Fm-3m,id:mp-24227} |
| RD_554329555603_000 | computation | Reference Data From Materials Project: {formula:PrNbO4,spaceGroup:C2/c,id:mp-4709} |
| RD_554341836419_000 | computation | Reference Data From Materials Project: {formula:BaSrI4,spaceGroup:P2_1/c,id:mp-752575} |
| RD_554342850238_000 | computation | Reference Data From Materials Project: {formula:SIO3F,spaceGroup:P2_12_12_1,id:mp-23598} |
| RD_554355327662_000 | computation | Reference Data From Materials Project: {formula:Li2Ti4Ni(PO5)4,spaceGroup:P-1,id:mp-743567} |
| RD_554357526945_000 | computation | Reference Data From Materials Project: {formula:Rb3PS4,spaceGroup:Pbnm,id:mp-16863} |
| RD_554363430676_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P1,id:mp-765777} |
| RD_554381092796_000 | computation | Reference Data From Materials Project: {formula:Tm2AgOs,spaceGroup:Fm-3m,id:mp-865279} |
| RD_554431466366_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)3,spaceGroup:Cc,id:mp-540456} |
| RD_554439679055_000 | computation | Reference Data From Materials Project: {formula:CdSbS2Cl,spaceGroup:Pmnb,id:mp-557049} |
| RD_554456037071_000 | computation | Reference Data From Materials Project: {formula:CuH8C2NCl3,spaceGroup:P-1,id:mp-698414} |
| RD_554474428807_000 | computation | Reference Data From Materials Project: {formula:HfNi3,spaceGroup:P6_3/mmc,id:mp-12174} |
| RD_554476783641_000 | computation | Reference Data From Materials Project: {formula:Li3Cu(NiO2)4,spaceGroup:C2/m,id:mp-772355} |
| RD_554486353954_000 | computation | Reference Data From Materials Project: {formula:La2C2Cl,spaceGroup:C2/c,id:mp-567694} |
| RD_554511972882_000 | computation | BO in AFLOW crystal prototype A6B_hR14_166_2h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_554513712212_000 | computation | Reference Data From Materials Project: {formula:NaOsSe2,spaceGroup:F-43m,id:mp-631344} |
| RD_554519751347_000 | computation | Reference Data From Materials Project: {formula:Er3GaO6,spaceGroup:Ccm2_1,id:mp-31115} |
| RD_554530592961_000 | computation | Reference Data From Materials Project: {formula:Nb3Ga,spaceGroup:Pm-3n,id:mp-2670} |
| RD_554540459220_000 | computation | OSi in AFLOW crystal prototype A2B_cF24_227_c_a (Ideal beta-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_554551679008_000 | computation | Reference Data From Materials Project: {formula:Sm2O3,spaceGroup:P-3m1,id:mp-10733} |
| RD_554562371604_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Pm,id:mp-779856} |
| RD_554573924745_000 | computation | Reference Data From Materials Project: {formula:Mg2Tl2(MoO4)3,spaceGroup:P2_13,id:mp-19704} |
| RD_554589071383_000 | computation | MnSi in AFLOW crystal prototype A4B7_tP44_116_ach2i_e3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_554592861077_000 | computation | Reference Data From Materials Project: {formula:K2Li3GaO4,spaceGroup:P2_1/c,id:mp-17774} |
| RD_554623230466_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P2_1/c,id:mp-767166} |
| RD_554635981789_000 | computation | Reference Data From Materials Project: {formula:Mn7(PbO5)3,spaceGroup:Ccmm,id:mp-649813} |
| RD_554649716020_000 | computation | Reference Data From Materials Project: {formula:LiSnAu2,spaceGroup:Fm-3m,id:mp-865710} |
| RD_554650322830_000 | computation | Reference Data From Materials Project: {formula:PtSe2,spaceGroup:P-3m1,id:mp-1115} |
| RD_554654748451_000 | computation | CuZr in AFLOW crystal prototype A10B7_oC68_64_f2g_adef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_554671527484_000 | computation | AlU in AFLOW crystal prototype A4B_oI20_74_aeh_e (Al4U). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_554686331302_000 | computation | Reference Data From Materials Project: {formula:ZnAg2P2O7,spaceGroup:P4_2/mnm,id:mp-16102} |
| RD_554688683117_000 | computation | Reference Data From Materials Project: {formula:Li3MnAl2O6,spaceGroup:P2_1/c,id:mp-770686} |
| RD_554697956603_000 | computation | Reference Data From Materials Project: {formula:YRh2,spaceGroup:Fd-3m,id:mp-921} |
| RD_554731115745_000 | computation | Reference Data From Materials Project: {formula:Ho2Ge2O7,spaceGroup:P4_12_12,id:mp-560082} |
| RD_554734412781_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770146} |
| RD_554737037820_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:P6_3/mmc,id:mp-20372} |
| RD_554781699389_000 | computation | Reference Data From Materials Project: {formula:HfSn,spaceGroup:P2_13,id:mp-21328} |
| RD_554792803953_000 | computation | Reference Data From Materials Project: {formula:DyHg3,spaceGroup:P6_3/mmc,id:mp-864994} |
| RD_554797957871_000 | computation | Reference Data From Materials Project: {formula:Zn(InSe2)2,spaceGroup:I-42m,id:mp-34169} |
| RD_554799784862_000 | computation | Reference Data From Materials Project: {formula:Sr3U11O36,spaceGroup:Pnmm,id:mp-667349} |
| RD_554827380717_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_101833347278_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_101833347278_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_554829182927_000 | computation | Reference Data From Materials Project: {formula:AlTlSe2,spaceGroup:I4/mcm,id:mp-9579} |
| RD_554831922667_000 | computation | Reference Data From Materials Project: {formula:La(SiIr)2,spaceGroup:P4/nmm,id:mp-10152} |
| RD_554836925814_000 | computation | Reference Data From Materials Project: {formula:LiZrSc,spaceGroup:F-43m,id:mp-631338} |
| RD_554837091242_000 | computation | Reference Data From Materials Project: {formula:K2OsCl6,spaceGroup:Fm-3m,id:mp-23533} |
| RD_554846739595_000 | computation | Reference Data From Materials Project: {formula:K2In3CuSe6,spaceGroup:C2/c,id:mp-21713} |
| RD_554854182108_000 | computation | Reference Data From Materials Project: {formula:Pu2HgSb,spaceGroup:Fm-3m,id:mp-867325} |
| RD_554859377724_000 | computation | Reference Data From Materials Project: {formula:YbBa4(CuO3)3,spaceGroup:Pm-3n,id:mp-653337} |
| RD_554867706468_000 | computation | Reference Data From Materials Project: {formula:Na2PtC2,spaceGroup:P-3m1,id:mp-4366} |
| RD_554901764468_000 | computation | Reference Data From Materials Project: {formula:YbCeS3,spaceGroup:Pmnb,id:mp-684004} |
| RD_554906816993_000 | computation | CaZn in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_554908622482_000 | computation | Reference Data From Materials Project: {formula:Rb2CuBr3,spaceGroup:Pmnb,id:mp-569531} |
| RD_554910328444_000 | computation | Reference Data From Materials Project: {formula:Tm3FeSi3,spaceGroup:C2/m,id:mp-12838} |
| RD_554917773309_000 | computation | Reference Data From Materials Project: {formula:K2Cd3H10S4O21,spaceGroup:P2_1/c,id:mp-699496} |
| RD_554919417590_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Ia3,id:mp-24} |
| RD_554923788270_000 | computation | Reference Data From Materials Project: {formula:Bi14WO24,spaceGroup:P1,id:mp-705713} |
| RD_554984607916_000 | computation | Reference Data From Materials Project: {formula:AlAsO4,spaceGroup:P3_121,id:mp-5189} |
| RD_554990106745_000 | computation | Reference Data From Materials Project: {formula:Fe7(PO5)4,spaceGroup:P-1,id:mp-690584} |
| RD_554990739588_000 | computation | Reference Data From Materials Project: {formula:Li3BiO3,spaceGroup:I4_1,id:mp-778604} |
| RD_555004821780_000 | computation | Reference Data From Materials Project: {formula:LiYTl2,spaceGroup:Fm-3m,id:mp-867807} |
| RD_555021265199_000 | computation | Reference Data From Materials Project: {formula:ZrNiBi,spaceGroup:F-43m,id:mp-31452} |
| RD_555035832639_000 | computation | Reference Data From Materials Project: {formula:FeTe2BrO5,spaceGroup:P2_1/c,id:mp-566807} |
| RD_555056494401_000 | computation | Reference Data From Materials Project: {formula:NbHO3,spaceGroup:P1,id:mp-626528} |
| RD_555089093294_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(PO4)2,spaceGroup:P1,id:mp-779472} |
| RD_555110809726_000 | computation | Reference Data From Materials Project: {formula:AlTlBr4,spaceGroup:P2/c,id:mp-567878} |
| RD_555111609674_000 | computation | Reference Data From Materials Project: {formula:Hg3(SeBr)2,spaceGroup:C2/m,id:mp-31075} |
| RD_555202792820_000 | computation | Reference Data From Materials Project: {formula:HoSi2,spaceGroup:P6/mmm,id:mp-1752} |
| RD_555207801160_000 | computation | Reference Data From Materials Project: {formula:Ca3(InNi2)4,spaceGroup:P6_3mc,id:mp-21677} |
| RD_555216058283_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5VO12,spaceGroup:C2/m,id:mp-771445} |
| RD_555226118067_000 | computation | Reference Data From Materials Project: {formula:SmH5(SeO4)2,spaceGroup:P2_12_12_1,id:mp-733508} |
| RD_555226265800_000 | computation | Reference Data From Materials Project: {formula:Pt3PbC,spaceGroup:Pm-3m,id:mp-20097} |
| RD_555228222178_000 | computation | Reference Data From Materials Project: {formula:TaTiRu2,spaceGroup:Fm-3m,id:mp-861908} |
| RD_555254122325_000 | computation | Reference Data From Materials Project: {formula:Ba3Si3N5ClO,spaceGroup:Cc,id:mp-677613} |
| RD_555257563098_000 | computation | Reference Data From Materials Project: {formula:Hf5Sn4,spaceGroup:P6_3/mcm,id:mp-510691} |
| RD_555275744339_000 | computation | Reference Data From Materials Project: {formula:Sb2(SO4)3,spaceGroup:P2_1/c,id:mp-768457} |
| RD_555307994926_000 | computation | Reference Data From Materials Project: {formula:Tb(SiCu)2,spaceGroup:I4/mmm,id:mp-3456} |
| RD_555308774626_000 | computation | Reference Data From Materials Project: {formula:CaAg2Sn,spaceGroup:Fm-3m,id:mp-865729} |
| RD_555309442051_000 | computation | Reference Data From Materials Project: {formula:LiH20C8BrO4,spaceGroup:C2/c,id:mp-738609} |
| RD_555314543661_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_555386189242_000 | computation | Reference Data From Materials Project: {formula:CrH12N3(OF2)3,spaceGroup:P-1,id:mp-745188} |
| RD_555406903951_000 | computation | Reference Data From Materials Project: {formula:Fe2P3C8N3(ClO2)4,spaceGroup:P2_1,id:mp-705041} |
| RD_555409437760_000 | computation | Reference Data From Materials Project: {formula:Nb2P4O15,spaceGroup:P-1,id:mp-556760} |
| RD_555420012606_000 | computation | Reference Data From Materials Project: {formula:LiFeSbO4,spaceGroup:Imma,id:mp-776869} |
| RD_555446218211_000 | computation | MoPt in AFLOW crystal prototype AB2_oI6_71_a_e (MoPt2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_555492252284_000 | computation | Reference Data From Materials Project: {formula:Mn13Si2SbO24,spaceGroup:P31m,id:mp-578820} |
| RD_555501613172_000 | computation | Reference Data From Materials Project: {formula:PaSe3,spaceGroup:P6_3/mmc,id:mp-862867} |
| RD_555511497587_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_555516755660_000 | computation | Reference Data From Materials Project: {formula:NbCoTe2,spaceGroup:P2_1/c,id:mp-571471} |
| RD_555534327190_000 | computation | Reference Data From Materials Project: {formula:KCaNd(PO4)2,spaceGroup:P6_4,id:mp-676934} |
| RD_555560354170_000 | computation | Reference Data From Materials Project: {formula:K3PO4,spaceGroup:Pcmn,id:mp-557753} |
| RD_555562693069_000 | computation | Reference Data From Materials Project: {formula:LaIn2Rh,spaceGroup:Cmcm,id:mp-21002} |
| RD_555565722489_000 | computation | Reference Data From Materials Project: {formula:TlPS3,spaceGroup:Immm,id:mp-8249} |
| RD_555594221587_000 | computation | Reference Data From Materials Project: {formula:K3Sc(MoO4)3,spaceGroup:Pbcm,id:mp-567044} |
| RD_555595829483_000 | computation | Reference Data From Materials Project: {formula:Bi12PbO19,spaceGroup:R3,id:mp-757785} |
| RD_555611579078_000 | computation | Reference Data From Materials Project: {formula:MgPd2,spaceGroup:Pmnb,id:mp-12741} |
| RD_555632100111_000 | computation | Reference Data From Materials Project: {formula:La5Ti5O17,spaceGroup:P2_1/c,id:mp-558371} |
| RD_555642358383_000 | computation | Reference Data From Materials Project: {formula:UGeSe,spaceGroup:I4/mmm,id:mp-3579} |
| RD_555649778719_000 | computation | Reference Data From Materials Project: {formula:BiO2,spaceGroup:Fm-3m,id:mp-32548} |
| RD_555657747059_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_555661373163_000 | computation | Reference Data From Materials Project: {formula:LiFe2F7,spaceGroup:P2_1/m,id:mp-777447} |
| RD_555662966548_000 | computation | Reference Data From Materials Project: {formula:Cs3Np(Cl2O)2,spaceGroup:C2/c,id:mp-23636} |
| RD_555677022801_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-851266} |
| RD_555725044395_000 | computation | Reference Data From Materials Project: {formula:CsTeAu,spaceGroup:Pmmb,id:mp-573755} |
| RD_555729720431_000 | computation | Reference Data From Materials Project: {formula:Cu3SbSe3,spaceGroup:Pbnm,id:mp-29476} |
| RD_555737546427_000 | computation | Reference Data From Materials Project: {formula:Li5Ni5O9F,spaceGroup:P1,id:mp-764733} |
| RD_555745520945_000 | computation | Reference Data From Materials Project: {formula:Ga41N11O45,spaceGroup:Cm,id:mp-530841} |
| RD_555753826037_000 | computation | Reference Data From Materials Project: {formula:ZrRe2,spaceGroup:P6_3/mmc,id:mp-12109} |
| RD_555755116830_000 | computation | Reference Data From Materials Project: {formula:LiP2WO7,spaceGroup:P2_1,id:mp-763566} |
| RD_555767659664_000 | computation | Reference Data From Materials Project: {formula:MoSeCl7O,spaceGroup:P-1,id:mp-573045} |
| RD_555772515148_000 | computation | Reference Data From Materials Project: {formula:LiZnP,spaceGroup:F-43m,id:mp-10182} |
| RD_555775072848_000 | computation | Reference Data From Materials Project: {formula:U3Fe2Si7,spaceGroup:Cmmm,id:mp-27609} |
| RD_555823705152_000 | computation | Reference Data From Materials Project: {formula:GdCo9Si4,spaceGroup:I4/mcm,id:mp-601400} |
| RD_555824741294_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmce,id:mp-667376} |
| RD_555854232457_000 | computation | Reference Data From Materials Project: {formula:CsMn2V2ClO7,spaceGroup:P2cm,id:mp-566592} |
| RD_555855751479_000 | computation | Reference Data From Materials Project: {formula:NiSe,spaceGroup:P4/nmm,id:mp-571033} |
| RD_555864748547_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_555867087716_000 | computation | Reference Data From Materials Project: {formula:Ce(SiOs)2,spaceGroup:I4/mmm,id:mp-4767} |
| RD_555868990657_000 | computation | Reference Data From Materials Project: {formula:Ba3La7Ti3Cr7O30,spaceGroup:P1,id:mp-697840} |
| RD_555870621757_000 | computation | Reference Data From Materials Project: {formula:Cu10Sb3,spaceGroup:P6_3/m,id:mp-2004} |
| RD_555880640101_000 | computation | Reference Data From Materials Project: {formula:LaZn11,spaceGroup:I4_1/amd,id:mp-571191} |
| RD_555884859221_000 | computation | Reference Data From Materials Project: {formula:YbNaCO3F2,spaceGroup:Pnma,id:mp-555433} |
| RD_555886072786_000 | computation | Reference Data From Materials Project: {formula:Na5Al3H14,spaceGroup:P4/mnc,id:mp-24822} |
| RD_555889307786_000 | computation | Reference Data From Materials Project: {formula:LiCuF2,spaceGroup:P2_1/c,id:mp-752831} |
| RD_555890366066_000 | computation | Reference Data From Materials Project: {formula:Y9U5O28,spaceGroup:P-1,id:mp-762369} |
| RD_555893244414_000 | computation | Reference Data From Materials Project: {formula:KLiS,spaceGroup:P4/nmm,id:mp-8430} |
| RD_555898463076_000 | computation | Reference Data From Materials Project: {formula:La3Pt3O11,spaceGroup:Pn3,id:mp-768523} |
| RD_555901624592_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (metal-carbide; C1Cr3, ICSD #617486). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_555944864764_000 | computation | Reference Data From Materials Project: {formula:HPd,spaceGroup:Fm-3m,id:mp-24289} |
| RD_555971266529_000 | computation | Reference Data From Materials Project: {formula:Sm2TmS4,spaceGroup:I-42d,id:mp-36150} |
| RD_555986501600_000 | computation | Reference Data From Materials Project: {formula:Mg2Tl,spaceGroup:P-62m,id:mp-567244} |
| RD_555994902869_000 | computation | Reference Data From Materials Project: {formula:Eu(GeIr)2,spaceGroup:I4/mmm,id:mp-570058} |
| RD_555998071536_000 | computation | Reference Data From Materials Project: {formula:PmRh2Pb,spaceGroup:Fm-3m,id:mp-862958} |
| RD_556010284860_000 | computation | Reference Data From Materials Project: {formula:Ba(MnAs)2,spaceGroup:I4/mmm,id:mp-15608} |
| RD_556010960524_000 | computation | Reference Data From Materials Project: {formula:CaAlH5,spaceGroup:P2_12_12_1,id:mp-583071} |
| RD_556035980304_000 | computation | Reference Data From Materials Project: {formula:K2BaCdSb2,spaceGroup:Pmc2_1,id:mp-867340} |
| RD_556057529133_000 | computation | Reference Data From Materials Project: {formula:Co2CuS4,spaceGroup:Fd-3m,id:mp-3925} |
| RD_556072043118_000 | computation | Reference Data From Materials Project: {formula:BaB2F8,spaceGroup:C2/m,id:mp-558430} |
| RD_556083987346_000 | computation | Reference Data From Materials Project: {formula:PuAs,spaceGroup:Fm-3m,id:mp-2548} |
| RD_556149848986_000 | computation | Reference Data From Materials Project: {formula:Li4NbFe3Cu2(PO4)6,spaceGroup:P1,id:mp-777855} |
| RD_556203284401_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4F,spaceGroup:P1,id:mp-776411} |
| RD_556208386175_000 | computation | Reference Data From Materials Project: {formula:Ba2UFeO6,spaceGroup:Fm-3m,id:mp-540827} |
| RD_556222305968_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_556224446653_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-781955} |
| RD_556266284575_000 | computation | Reference Data From Materials Project: {formula:LuP,spaceGroup:Fm-3m,id:mp-10192} |
| RD_556274972322_000 | computation | Reference Data From Materials Project: {formula:Nb5Te4,spaceGroup:I4/m,id:mp-30797} |
| RD_556277222275_000 | computation | Reference Data From Materials Project: {formula:YbPrZn2,spaceGroup:Fm-3m,id:mp-865997} |
| RD_556277391485_000 | computation | Reference Data From Materials Project: {formula:LaZn2,spaceGroup:Imma,id:mp-567258} |
| RD_556291651645_000 | computation | Reference Data From Materials Project: {formula:KAu(NO3)4,spaceGroup:P2_1/c,id:mp-555085} |
| RD_556294706550_000 | computation | Reference Data From Materials Project: {formula:Lu7(NiTe)2,spaceGroup:Imm2,id:mp-11752} |
| RD_556300917355_000 | computation | Reference Data From Materials Project: {formula:CsI,spaceGroup:Fm-3m,id:mp-614603} |
| RD_556327505509_000 | computation | Reference Data From Materials Project: {formula:Zr3Cd3AgF20,spaceGroup:P6_3/m,id:mp-555315} |
| RD_556334248602_000 | computation | Reference Data From Materials Project: {formula:Th(CrGe)2,spaceGroup:I4/mmm,id:mp-3447} |
| RD_556365021828_000 | computation | Reference Data From Materials Project: {formula:K2MnV2O7,spaceGroup:P-42_1m,id:mp-19646} |
| RD_556369085328_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_556393919142_000 | computation | Reference Data From Materials Project: {formula:YNiBi,spaceGroup:F-43m,id:mp-30460} |
| RD_556397596950_000 | computation | Reference Data From Materials Project: {formula:Ti3Hg,spaceGroup:Pm-3m,id:mp-2560} |
| RD_556407579008_000 | computation | Reference Data From Materials Project: {formula:NaTiS2,spaceGroup:P-3m1,id:mp-752947} |
| RD_556409858093_000 | computation | Reference Data From Materials Project: {formula:AcAgAu2,spaceGroup:Fm-3m,id:mp-862972} |
| RD_556423300837_000 | computation | CaMg in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_556431395910_000 | computation | Reference Data From Materials Project: {formula:LaBiO3,spaceGroup:R-3,id:mp-755003} |
| RD_556433957211_000 | computation | Reference Data From Materials Project: {formula:Ce2BiO2,spaceGroup:I4/mmm,id:mp-23003} |
| RD_556433993919_000 | computation | Reference Data From Materials Project: {formula:TiCo,spaceGroup:Pm-3m,id:mp-823} |
| RD_556452996441_000 | computation | Reference Data From Materials Project: {formula:V(HgO2)2,spaceGroup:P2_1/c,id:mp-505328} |
| RD_556469150660_000 | computation | Reference Data From Materials Project: {formula:BeSiNi2,spaceGroup:Fm-3m,id:mp-865792} |
| RD_556473703701_000 | computation | AlCu 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_556488270133_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:Pnam,id:mp-777665} |
| RD_556490264643_000 | computation | Reference Data From Materials Project: {formula:La2(GeO3)3,spaceGroup:P-1,id:mp-703350} |
| RD_556495817505_000 | computation | Reference Data From Materials Project: {formula:BaNd2CoO5,spaceGroup:Immm,id:mp-19118} |
| RD_556505916359_000 | computation | Reference Data From Materials Project: {formula:Fe6O11F,spaceGroup:C2mm,id:mp-780209} |
| RD_556552055922_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_556580287638_000 | computation | Reference Data From Materials Project: {formula:CoH2SeO4,spaceGroup:P2_1/c,id:mp-761477} |
| RD_556582771835_000 | computation | Reference Data From Materials Project: {formula:YHg2,spaceGroup:P6/mmm,id:mp-30725} |
| RD_556583359525_000 | computation | Reference Data From Materials Project: {formula:Na6TeP6(H2O5)6,spaceGroup:P6_3/m,id:mp-707787} |
| RD_556595184115_000 | computation | Reference Data From Materials Project: {formula:Co6O5F7,spaceGroup:P1,id:mp-764023} |
| RD_556615402116_000 | computation | Reference Data From Materials Project: {formula:CS2N,spaceGroup:P2_1/c,id:mp-30054} |
| RD_556628857126_000 | computation | Reference Data From Materials Project: {formula:Nb(PO3)4,spaceGroup:Pbcn,id:mp-26550} |
| RD_556643019855_000 | computation | Reference Data From Materials Project: {formula:CrIr3,spaceGroup:Pm-3m,id:mp-12083} |
| RD_556645204166_000 | computation | Reference Data From Materials Project: {formula:Nd3InN,spaceGroup:Pm-3m,id:mp-21022} |
| RD_556667949777_000 | computation | Reference Data From Materials Project: {formula:Ti3O,spaceGroup:P312,id:mp-557812} |
| RD_556670721864_000 | computation | Reference Data From Materials Project: {formula:Tl3(FeS2)2,spaceGroup:Pnma,id:mp-541140} |
| RD_556682447970_000 | computation | Reference Data From Materials Project: {formula:Be3Rh,spaceGroup:P6_3/mmc,id:mp-864894} |
| RD_556772844151_000 | computation | Reference Data From Materials Project: {formula:Dy2TeO6,spaceGroup:P4_2/mnm,id:mp-755591} |
| RD_556776745408_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P3_121,id:mp-769764} |
| RD_556777181925_000 | computation | Reference Data From Materials Project: {formula:SnAs,spaceGroup:Fm-3m,id:mp-2182} |
| RD_556783108729_000 | computation | Reference Data From Materials Project: {formula:Bi2PbSe4,spaceGroup:R-3m,id:mp-675543} |
| RD_556796984612_000 | computation | Reference Data From Materials Project: {formula:LiNbO2,spaceGroup:P6_3/mmc,id:mp-3924} |
| RD_556798050181_000 | computation | Reference Data From Materials Project: {formula:Mo17O47,spaceGroup:P2cb,id:mp-557234} |
| RD_556800950736_000 | computation | K in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_556807539733_000 | computation | Reference Data From Materials Project: {formula:SrNiO3,spaceGroup:Pm-3m,id:mp-762506} |
| RD_556814130427_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Sn3(SbO8)2,spaceGroup:Cm,id:mp-849600} |
| RD_556836747040_000 | computation | Reference Data From Materials Project: {formula:Mn3PtN,spaceGroup:Pm-3m,id:mp-7070} |
| RD_556839699780_000 | computation | Reference Data From Materials Project: {formula:KLiMnPCO7,spaceGroup:P2_1,id:mp-764256} |
| RD_556850726619_000 | computation | Reference Data From Materials Project: {formula:Er5BiAu2,spaceGroup:I4/mcm,id:mp-568686} |
| RD_556857416941_000 | computation | Sr 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_556865828252_000 | computation | Reference Data From Materials Project: {formula:Li2NdIn,spaceGroup:Fm-3m,id:mp-866181} |
| RD_556866168973_000 | computation | Reference Data From Materials Project: {formula:Na8BeAl4Si7(ClO12)2,spaceGroup:P-4,id:mp-42583} |
| RD_556867694029_000 | computation | Reference Data From Materials Project: {formula:Sr4TiAs4,spaceGroup:P-43n,id:mp-15501} |
| RD_556869268559_000 | computation | Reference Data From Materials Project: {formula:CaFeClO2,spaceGroup:P1,id:mp-611630} |
| RD_556876161822_000 | computation | Reference Data From Materials Project: {formula:TmLuMg2,spaceGroup:Fm-3m,id:mp-865210} |
| RD_556876398704_000 | computation | Reference Data From Materials Project: {formula:Na6MgO4,spaceGroup:P6_3mc,id:mp-753816} |
| RD_556893408029_000 | computation | Reference Data From Materials Project: {formula:VH10SO10,spaceGroup:Pmn2_1,id:mp-745132} |
| RD_556897040933_000 | computation | Reference Data From Materials Project: {formula:GaCu3,spaceGroup:P6_3/mmc,id:mp-865798} |
| RD_556897238475_000 | computation | Reference Data From Materials Project: {formula:LiBi2PO6,spaceGroup:P2_1/c,id:mp-759653} |
| RD_556900637195_000 | computation | Reference Data From Materials Project: {formula:NaAg(NO2)2,spaceGroup:Fdd2,id:mp-558460} |
| RD_556911614630_000 | computation | Reference Data From Materials Project: {formula:Sr7SiB3NO13,spaceGroup:P6_3,id:mp-720338} |
| RD_556921913877_000 | computation | Reference Data From Materials Project: {formula:ScSbPt,spaceGroup:F-43m,id:mp-7173} |
| RD_556927714091_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P2nn,id:mp-557362} |
| RD_556957437174_000 | computation | Reference Data From Materials Project: {formula:Li2SbPt,spaceGroup:F-43m,id:mp-3158} |
| RD_556964798008_000 | computation | Reference Data From Materials Project: {formula:BaAg2,spaceGroup:P6/mmm,id:mp-1241} |
| RD_556985921739_000 | computation | Reference Data From Materials Project: {formula:DyAg,spaceGroup:Pm-3m,id:mp-2167} |
| RD_556990079933_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_556990595588_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-770672} |
| RD_557010048301_000 | computation | Reference Data From Materials Project: {formula:NaCuO2,spaceGroup:Cmc2_1,id:mp-754718} |
| RD_557030389392_000 | computation | Reference Data From Materials Project: {formula:NbTeI3,spaceGroup:P2/c,id:mp-540924} |
| RD_557050332926_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-850396} |
| RD_557056377742_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_557075978505_000 | computation | Reference Data From Materials Project: {formula:NdGaO3,spaceGroup:Pm-3m,id:mp-9834} |
| RD_557088790103_000 | computation | Reference Data From Materials Project: {formula:Ba2LiOsO6,spaceGroup:Fm-3m,id:mp-10584} |
| RD_557114652292_000 | computation | Reference Data From Materials Project: {formula:La8Al4I7,spaceGroup:P-1,id:mp-646295} |
| RD_557125791750_000 | computation | Reference Data From Materials Project: {formula:Na2Se,spaceGroup:Fm-3m,id:mp-1266} |
| RD_557125814496_000 | computation | Reference Data From Materials Project: {formula:Yb3PbO,spaceGroup:Pm-3m,id:mp-11652} |
| RD_557132806020_000 | computation | OSi in AFLOW crystal prototype A2B_tP48_126_fik_k. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_557150743178_000 | computation | Reference Data From Materials Project: {formula:LiCrAsCO7,spaceGroup:P2_1,id:mp-770129} |
| RD_557153409116_000 | computation | Reference Data From Materials Project: {formula:NdMnAsO,spaceGroup:P4/nmm,id:mp-25016} |
| RD_557181004364_000 | computation | Reference Data From Materials Project: {formula:LiSc2Tc,spaceGroup:Fm-3m,id:mp-865936} |
| RD_557199866751_000 | computation | Reference Data From Materials Project: {formula:LuI3,spaceGroup:P6_3/mmc,id:mp-865521} |
| RD_557202972521_000 | computation | Reference Data From Materials Project: {formula:PrPH5CO7,spaceGroup:P-1,id:mp-555094} |
| RD_557229474628_000 | computation | Reference Data From Materials Project: {formula:Na2NiO3,spaceGroup:C2/m,id:mp-849359} |
| RD_557230083507_000 | computation | Reference Data From Materials Project: {formula:CSeN,spaceGroup:P2_12_12_1,id:mp-638137} |
| RD_557235240387_000 | computation | Reference Data From Materials Project: {formula:KBa7Al15Si17O64,spaceGroup:P1,id:mp-706815} |
| RD_557242963654_000 | computation | Reference Data From Materials Project: {formula:Y2V2O7,spaceGroup:Fd-3m,id:mp-642787} |
| RD_557243264116_000 | computation | Reference Data From Materials Project: {formula:CaMoO3,spaceGroup:Pbnm,id:mp-19012} |
| RD_557244003046_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680113} |
| RD_557249174914_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Cmcm,id:mp-781060} |
| RD_557252471241_000 | computation | CaSi in AFLOW crystal prototype AB2_tI12_141_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_557253703788_000 | computation | Reference Data From Materials Project: {formula:Ca9In(PO4)7,spaceGroup:R3c,id:mp-555661} |
| RD_557254925396_000 | computation | C in AFLOW crystal prototype A_oI120_71_lmn6o. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_557263190800_000 | computation | Reference Data From Materials Project: {formula:Li2CuP2O7,spaceGroup:P-1,id:mp-758486} |
| RD_557275128816_000 | computation | Reference Data From Materials Project: {formula:HfO2,spaceGroup:Pc2_1b,id:mp-685097} |
| RD_557289342468_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |