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_942805221546_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3O8,spaceGroup:P1,id:mp-773314} |
| RD_942817650792_000 | computation | Reference Data From Materials Project: {formula:Ba2SnSe3F2,spaceGroup:Pnam,id:mp-17805} |
| RD_942819428777_000 | computation | Reference Data From Materials Project: {formula:Si2Ge3P6O25,spaceGroup:P-31c,id:mp-555982} |
| RD_942832585694_000 | computation | Reference Data From Materials Project: {formula:K2Mo2P2O11,spaceGroup:Pcan,id:mp-566035} |
| RD_942836113565_000 | computation | Reference Data From Materials Project: {formula:Ag(BCl)6,spaceGroup:Pa3,id:mp-567334} |
| RD_942869631180_000 | computation | Reference Data From Materials Project: {formula:Sr10Cu5Bi10O29,spaceGroup:P1,id:mp-667638} |
| RD_942886714130_000 | computation | Reference Data From Materials Project: {formula:KLiNiO2,spaceGroup:C2/m,id:mp-776912} |
| RD_942908654688_000 | computation | Reference Data From Materials Project: {formula:Ge2N2O,spaceGroup:Cmc2_1,id:mp-867745} |
| RD_942926324946_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P4/mnc,id:mp-778392} |
| RD_942938571145_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CoO8,spaceGroup:R3m,id:mp-761669} |
| RD_942949800289_000 | computation | Reference Data From Materials Project: {formula:Ge2As2O7,spaceGroup:P-1,id:mp-768524} |
| RD_942950630629_000 | computation | Reference Data From Materials Project: {formula:SrAl2SiN2O3,spaceGroup:P2_12_12_1,id:mp-554390} |
| RD_942958152174_000 | computation | Reference Data From Materials Project: {formula:Ac2ZnGe,spaceGroup:Fm-3m,id:mp-866018} |
| RD_942958600227_000 | computation | Reference Data From Materials Project: {formula:YbNaAu2,spaceGroup:Fm-3m,id:mp-865849} |
| RD_942963109799_000 | computation | Reference Data From Materials Project: {formula:MgCdAg2,spaceGroup:Fm-3m,id:mp-30727} |
| RD_942974455830_000 | computation | Reference Data From Materials Project: {formula:InCoSi2,spaceGroup:Fm-3m,id:mp-631694} |
| RD_942975214562_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_942976474190_000 | computation | Reference Data From Materials Project: {formula:Ba6NaCu3Te14,spaceGroup:P6_3/mcm,id:mp-569168} |
| RD_942983753207_000 | computation | Reference Data From Materials Project: {formula:La2NiO4,spaceGroup:Ccme,id:mp-25090} |
| RD_943007104648_000 | computation | Reference Data From Materials Project: {formula:LiHS,spaceGroup:Cc2m,id:mp-644271} |
| RD_943026085274_000 | computation | Reference Data From Materials Project: {formula:Ce(AsPd)2,spaceGroup:I4/mmm,id:mp-567375} |
| RD_943031605209_000 | computation | Reference Data From Materials Project: {formula:Y3FeB7,spaceGroup:Cmcm,id:mp-14542} |
| RD_943046832409_000 | computation | Reference Data From Materials Project: {formula:LaF3,spaceGroup:P-3c1,id:mp-905} |
| RD_943050770988_000 | computation | Reference Data From Materials Project: {formula:RbSi2H18C6N,spaceGroup:P2_1/c,id:mp-567899} |
| RD_943051841469_000 | computation | FeSi in AFLOW crystal prototype AB2_tP3_123_a_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_943055860991_000 | computation | Reference Data From Materials Project: {formula:Ba(GaS2)2,spaceGroup:Pa3,id:mp-849286} |
| RD_943064338545_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3CuO8,spaceGroup:R-3m,id:mp-771398} |
| RD_943086778031_000 | computation | Ba in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_943095011764_000 | computation | Reference Data From Materials Project: {formula:Na2Ti3O7,spaceGroup:P2_1/m,id:mp-3488} |
| RD_943110060975_000 | computation | Reference Data From Materials Project: {formula:Fe3RhN,spaceGroup:Pm-3m,id:mp-580234} |
| RD_943116118116_000 | computation | Reference Data From Materials Project: {formula:V3O7,spaceGroup:P31c,id:mp-764115} |
| RD_943134226334_000 | computation | Reference Data From Materials Project: {formula:Ca10Al6Si13N30,spaceGroup:P1,id:mp-695592} |
| RD_943135241428_000 | computation | Reference Data From Materials Project: {formula:Sc3In,spaceGroup:Pm-3m,id:mp-570428} |
| RD_943151537789_000 | computation | Reference Data From Materials Project: {formula:NaBi2AuO5,spaceGroup:P4/mbm,id:mp-557498} |
| RD_943156358249_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_943163525222_000 | computation | Reference Data From Materials Project: {formula:Er2Se3,spaceGroup:Fddd,id:mp-209} |
| RD_943174119578_000 | computation | Reference Data From Materials Project: {formula:MoSBr,spaceGroup:F-43m,id:mp-554769} |
| RD_943189983068_000 | computation | Reference Data From Materials Project: {formula:NaZnPO4,spaceGroup:P2_1/c,id:mp-14648} |
| RD_943201283576_000 | computation | Reference Data From Materials Project: {formula:Ti3PO2,spaceGroup:P-3m1,id:mp-15800} |
| RD_943207721724_000 | computation | Reference Data From Materials Project: {formula:Ag7(PbO3)3,spaceGroup:P-1,id:mp-531125} |
| RD_943213157202_000 | computation | Reference Data From Materials Project: {formula:Yb2Cu4As3,spaceGroup:P-62m,id:mp-16668} |
| RD_943217043107_000 | computation | Reference Data From Materials Project: {formula:CsK2,spaceGroup:P6_3/mmc,id:mp-30577} |
| RD_943253463763_000 | computation | Reference Data From Materials Project: {formula:Sc3TlC,spaceGroup:Pm-3m,id:mp-4230} |
| RD_943257187844_000 | computation | Reference Data From Materials Project: {formula:CePb3,spaceGroup:Pm-3m,id:mp-20225} |
| RD_943258620946_000 | computation | Reference Data From Materials Project: {formula:Nb2O5,spaceGroup:P2,id:mp-581967} |
| RD_943271183323_000 | computation | Reference Data From Materials Project: {formula:K2O,spaceGroup:Fm-3m,id:mp-971} |
| RD_943284061018_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-540416} |
| RD_943315863900_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/nnc,id:mp-557017} |
| RD_943320607230_000 | computation | Reference Data From Materials Project: {formula:Na3Sb5F18,spaceGroup:P2_1/c,id:mp-28286} |
| RD_943340998199_000 | computation | OSi in AFLOW crystal prototype A2B_hP36_181_fhij_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_943351497210_000 | computation | Reference Data From Materials Project: {formula:USeO5,spaceGroup:P2_1/m,id:mp-27723} |
| RD_943360473447_000 | computation | Reference Data From Materials Project: {formula:ZnFeO3,spaceGroup:R-3,id:mp-769905} |
| RD_943372237722_000 | computation | Reference Data From Materials Project: {formula:Mg3Tl,spaceGroup:P6_3/mmc,id:mp-864938} |
| RD_943372555898_000 | computation | Reference Data From Materials Project: {formula:Zn11Ni2,spaceGroup:I-43m,id:mp-11532} |
| RD_943372760535_000 | computation | Reference Data From Materials Project: {formula:Cd3P2,spaceGroup:P4_2/nmc,id:mp-2441} |
| RD_943372787382_000 | computation | Reference Data From Materials Project: {formula:K3Ge4Au,spaceGroup:Pnmm,id:mp-17112} |
| RD_943375633282_000 | computation | Rh 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_943383440925_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:P3_221,id:mp-567313} |
| RD_943395808653_000 | computation | Reference Data From Materials Project: {formula:Na2TiZn2SiO7,spaceGroup:Pcab,id:mp-13810} |
| RD_943427098212_000 | computation | Reference Data From Materials Project: {formula:LaInRh,spaceGroup:P-62m,id:mp-568539} |
| RD_943430278899_000 | computation | Reference Data From Materials Project: {formula:Pr3S4,spaceGroup:I-43d,id:mp-1449} |
| RD_943447478828_000 | computation | Reference Data From Materials Project: {formula:HoBi,spaceGroup:Fm-3m,id:mp-22866} |
| RD_943466937544_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:P-43m,id:mp-551736} |
| RD_943471489883_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:C2/c,id:mp-32466} |
| RD_943482789972_000 | computation | Reference Data From Materials Project: {formula:K3Zr4Ag2F23,spaceGroup:P2_1/c,id:mp-560729} |
| RD_943496041283_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTlCu2O7,spaceGroup:P4/mmm,id:mp-632802} |
| RD_943516815480_000 | computation | Reference Data From Materials Project: {formula:Ca3PbO,spaceGroup:Pm-3m,id:mp-20273} |
| RD_943518788126_000 | computation | Reference Data From Materials Project: {formula:K2WO8,spaceGroup:R-3c,id:mp-505403} |
| RD_943534088026_000 | computation | Reference Data From Materials Project: {formula:Hf3Ni7,spaceGroup:P-1,id:mp-27166} |
| RD_943537268778_000 | computation | Reference Data From Materials Project: {formula:Zr3Sn,spaceGroup:Pm-3n,id:mp-30876} |
| RD_943538861430_000 | computation | Reference Data From Materials Project: {formula:KBaFe2(PO4)3,spaceGroup:P2_13,id:mp-743573} |
| RD_943541350864_000 | computation | Reference Data From Materials Project: {formula:Ca(SiNi)2,spaceGroup:I4/mmm,id:mp-5292} |
| RD_943546836087_000 | computation | Reference Data From Materials Project: {formula:K3Cu2(BiS2)5,spaceGroup:Pmnn,id:mp-556522} |
| RD_943564476714_000 | computation | Reference Data From Materials Project: {formula:Li2BiO3,spaceGroup:Pnna,id:mp-768970} |
| RD_943601867665_000 | computation | Reference Data From Materials Project: {formula:Ce2CuGe6,spaceGroup:Cm2m,id:mp-5684} |
| RD_943611717140_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P-3,id:mp-763559} |
| RD_943618143439_000 | computation | Bi in AFLOW crystal prototype A_mP4_11_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_943623825476_000 | computation | Reference Data From Materials Project: {formula:Gd(FeGe)2,spaceGroup:I4/mmm,id:mp-637965} |
| RD_943633472696_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Mn4VO18,spaceGroup:Pbam,id:mp-767926} |
| RD_943653550398_000 | computation | Reference Data From Materials Project: {formula:Zr3Pb(O2F3)2,spaceGroup:Fm-3m,id:mp-541097} |
| RD_943656604587_000 | computation | Reference Data From Materials Project: {formula:TiGaRu2,spaceGroup:Fm-3m,id:mp-865448} |
| RD_943656846335_000 | computation | Reference Data From Materials Project: {formula:Tl6Si2O7,spaceGroup:P-3,id:mp-27228} |
| RD_943667356214_000 | computation | Reference Data From Materials Project: {formula:SbS8Cl3,spaceGroup:P-1,id:mp-28064} |
| RD_943674879960_000 | computation | Reference Data From Materials Project: {formula:La2(MoO4)3,spaceGroup:C2/c,id:mp-578938} |
| RD_943685253393_000 | computation | Reference Data From Materials Project: {formula:KBH4,spaceGroup:Pmcn,id:mp-24814} |
| RD_943686514262_000 | computation | Reference Data From Materials Project: {formula:Ba5P5I3,spaceGroup:C2/m,id:mp-30221} |
| RD_943707864259_000 | computation | Reference Data From Materials Project: {formula:Gd3CuSnSe7,spaceGroup:P6_3,id:mp-568811} |
| RD_943739110202_000 | computation | Reference Data From Materials Project: {formula:NiSb,spaceGroup:P6_3/mmc,id:mp-810} |
| RD_943750726373_000 | computation | Reference Data From Materials Project: {formula:Na2CaH10C2O11,spaceGroup:C2/c,id:mp-24229} |
| RD_943758530075_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-780910} |
| RD_943760129150_000 | computation | Reference Data From Materials Project: {formula:HgSeO3,spaceGroup:Pbnm,id:mp-9228} |
| RD_943769330283_000 | computation | Reference Data From Materials Project: {formula:CuH10(CO4)2,spaceGroup:P2_1/c,id:mp-558144} |
| RD_943777561359_000 | computation | Reference Data From Materials Project: {formula:PmInAu2,spaceGroup:Fm-3m,id:mp-862917} |
| RD_943797852816_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_203929388524_000 and ClusterEnergyAndForces_7atom_Si__TE_203929388524_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_943803289161_000 | computation | Reference Data From Materials Project: {formula:TaS2,spaceGroup:R-3m,id:mp-555037} |
| RD_943846093561_000 | computation | Reference Data From Materials Project: {formula:ErN,spaceGroup:Fm-3m,id:mp-19830} |
| RD_943858796826_000 | computation | Reference Data From Materials Project: {formula:Ce4Si2S3O7,spaceGroup:I4_1/amd,id:mp-561726} |
| RD_943859327056_000 | computation | INa 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_943859936115_000 | computation | Reference Data From Materials Project: {formula:Fe5O3F7,spaceGroup:P1,id:mp-779811} |
| RD_943872958307_000 | computation | Reference Data From Materials Project: {formula:SmSnPt,spaceGroup:P-62m,id:mp-21007} |
| RD_943875498101_000 | computation | Reference Data From Materials Project: {formula:Tl(WO3)3,spaceGroup:P6mm,id:mp-767458} |
| RD_943875983534_000 | computation | Reference Data From Materials Project: {formula:LaCl,spaceGroup:R-3m,id:mp-27929} |
| RD_943878637476_000 | computation | Reference Data From Materials Project: {formula:K4Fe2O5,spaceGroup:P2_1/c,id:mp-566574} |
| RD_943880685978_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3Sb5O16,spaceGroup:Cm,id:mp-774248} |
| RD_943907369812_000 | computation | Reference Data From Materials Project: {formula:CaGaBiB2O7,spaceGroup:P-42_1m,id:mp-698605} |
| RD_943927152587_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn,spaceGroup:Pm-3m,id:mp-11522} |
| RD_943950214895_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:C2/m,id:mp-779214} |
| RD_943962064825_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:P2_13,id:mp-7189} |
| RD_943978216366_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:P3m1,id:mp-699325} |
| RD_943983823427_000 | computation | Reference Data From Materials Project: {formula:Li2Ti7Nb6O30,spaceGroup:P3,id:mp-772993} |
| RD_943993512833_000 | computation | Reference Data From Materials Project: {formula:Li4Cr5FeO12,spaceGroup:C2/m,id:mp-770975} |
| RD_944006888395_000 | computation | Reference Data From Materials Project: {formula:K2NbS7,spaceGroup:P2_1/c,id:mp-574909} |
| RD_944020553740_000 | computation | Reference Data From Materials Project: {formula:Pr3InO,spaceGroup:Pm-3m,id:mp-21135} |
| RD_944031446853_000 | computation | Reference Data From Materials Project: {formula:Ga7Ni3,spaceGroup:Im-3m,id:mp-16852} |
| RD_944034864661_000 | computation | Reference Data From Materials Project: {formula:Si2H2O3,spaceGroup:P1,id:mp-627141} |
| RD_944043215063_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2Co5O12,spaceGroup:C2,id:mp-770965} |
| RD_944051070437_000 | computation | Reference Data From Materials Project: {formula:Li3V3(BO5)2,spaceGroup:P1,id:mp-770487} |
| RD_944070695243_000 | computation | Reference Data From Materials Project: {formula:EuNi5,spaceGroup:P6/mmm,id:mp-22311} |
| RD_944074778059_000 | computation | Reference Data From Materials Project: {formula:KAuSe5,spaceGroup:Icma,id:mp-3257} |
| RD_944095126172_000 | computation | Reference Data From Materials Project: {formula:Ba2Zr6BCl17,spaceGroup:I4/m,id:mp-568105} |
| RD_944103560518_000 | computation | Reference Data From Materials Project: {formula:NaAlTe2,spaceGroup:I4/mcm,id:mp-10163} |
| RD_944131751174_000 | computation | Reference Data From Materials Project: {formula:NaV6O11,spaceGroup:P6_3mc,id:mp-25156} |
| RD_944137513835_000 | computation | Reference Data From Materials Project: {formula:LuAl4Ni,spaceGroup:Ccmm,id:mp-16509} |
| RD_944146289652_000 | computation | Reference Data From Materials Project: {formula:UGaTc2,spaceGroup:Fm-3m,id:mp-865421} |
| RD_944162612774_000 | computation | Reference Data From Materials Project: {formula:FeHgC4(SN)4,spaceGroup:I-4,id:mp-541913} |
| RD_944170966038_000 | computation | Reference Data From Materials Project: {formula:Nd2Pt2O7,spaceGroup:Fd-3m,id:mp-9765} |
| RD_944209461380_000 | computation | Reference Data From Materials Project: {formula:Sc7V9O24,spaceGroup:P1,id:mp-863908} |
| RD_944232948222_000 | computation | Reference Data From Materials Project: {formula:NaEr(PS3)2,spaceGroup:P-1,id:mp-12384} |
| RD_944235990246_000 | computation | Reference Data From Materials Project: {formula:Sr3CdIrO6,spaceGroup:R-3c,id:mp-15269} |
| RD_944275505847_000 | computation | Reference Data From Materials Project: {formula:HoBPd3,spaceGroup:Pm-3m,id:mp-3693} |
| RD_944280179648_000 | computation | Reference Data From Materials Project: {formula:Li3FeO3,spaceGroup:P2_1/c,id:mp-770885} |
| RD_944298458225_000 | computation | Reference Data From Materials Project: {formula:HoSnPt,spaceGroup:P-62m,id:mp-30733} |
| RD_944327113401_000 | computation | Reference Data From Materials Project: {formula:SrCu(TeO3)2,spaceGroup:P4_132,id:mp-557970} |
| RD_944380561103_000 | computation | Reference Data From Materials Project: {formula:In2Ir,spaceGroup:Fddd,id:mp-22812} |
| RD_944401888696_000 | computation | Reference Data From Materials Project: {formula:YbVO3,spaceGroup:Pbnm,id:mp-703673} |
| RD_944413418037_000 | computation | Reference Data From Materials Project: {formula:Li3LaO3,spaceGroup:P-31c,id:mp-780226} |
| RD_944435618322_000 | computation | Reference Data From Materials Project: {formula:Li2PrP2,spaceGroup:P-3m1,id:mp-7777} |
| RD_944445469078_000 | computation | Reference Data From Materials Project: {formula:Li5MnV3O8,spaceGroup:P4_332,id:mp-764142} |
| RD_944450044881_000 | computation | Reference Data From Materials Project: {formula:CaGd2O4,spaceGroup:Fd-3m,id:mp-752679} |
| RD_944464074618_000 | computation | Reference Data From Materials Project: {formula:SbH5(Cl3O)2,spaceGroup:C2,id:mp-757924} |
| RD_944464494872_000 | computation | Reference Data From Materials Project: {formula:DyGaCo,spaceGroup:Pmcn,id:mp-605252} |
| RD_944467350641_000 | computation | Reference Data From Materials Project: {formula:Tm2IrOs,spaceGroup:Fm-3m,id:mp-865343} |
| RD_944470675911_000 | computation | Reference Data From Materials Project: {formula:YGaI,spaceGroup:P-3m1,id:mp-571210} |
| RD_944471449122_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_944476754126_000 | computation | Reference Data From Materials Project: {formula:CsLi2BS3,spaceGroup:Pmcn,id:mp-559238} |
| RD_944487253024_000 | computation | Reference Data From Materials Project: {formula:RbPHO3F,spaceGroup:P2_1/c,id:mp-774810} |
| RD_944490182386_000 | computation | Reference Data From Materials Project: {formula:UAl3Ni2,spaceGroup:P6/mmm,id:mp-2903} |
| RD_944497273104_000 | computation | Reference Data From Materials Project: {formula:K4UC3O11,spaceGroup:C2/c,id:mp-6194} |
| RD_944499312712_000 | computation | Reference Data From Materials Project: {formula:AlP2H5O9,spaceGroup:P2_1/c,id:mp-721876} |
| RD_944500321748_000 | computation | Reference Data From Materials Project: {formula:HoMnSi,spaceGroup:Pmnb,id:mp-20380} |
| RD_944500975284_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_804444722273_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_804444722273_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_944505463824_000 | computation | Reference Data From Materials Project: {formula:Cs2WO4,spaceGroup:C2/m,id:mp-761354} |
| RD_944508030765_000 | computation | Reference Data From Materials Project: {formula:Cs2CuPb(NO2)6,spaceGroup:Fm3,id:mp-19732} |
| RD_944508266727_000 | computation | MnNi 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_944527027134_000 | computation | Reference Data From Materials Project: {formula:Te3WO12,spaceGroup:P-1,id:mp-773515} |
| RD_944572241669_000 | computation | Reference Data From Materials Project: {formula:Nd2SiO5,spaceGroup:P2_1/c,id:mp-560132} |
| RD_944599628491_000 | computation | Reference Data From Materials Project: {formula:MnAlOs2,spaceGroup:Fm-3m,id:mp-864951} |
| RD_944649438587_000 | computation | Reference Data From Materials Project: {formula:Nd10Si10N17ClO9,spaceGroup:P1,id:mp-686617} |
| RD_944656219256_000 | computation | Reference Data From Materials Project: {formula:H8Se(NO2)2,spaceGroup:C2/m,id:mp-23745} |
| RD_944675362602_000 | computation | B in AFLOW crystal prototype A_hR12_166_2h (alpha-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_944676481828_000 | computation | Reference Data From Materials Project: {formula:LaSc3(BO3)4,spaceGroup:Cc,id:mp-554815} |
| RD_944691516907_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_944696726201_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P-1,id:mp-763062} |
| RD_944700115260_000 | computation | Reference Data From Materials Project: {formula:InGaS3,spaceGroup:Ccm2_1,id:mp-19885} |
| RD_944704558984_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-770188} |
| RD_944713142334_000 | computation | Reference Data From Materials Project: {formula:LiEr2Tc,spaceGroup:Fm-3m,id:mp-867139} |
| RD_944729205336_000 | computation | Reference Data From Materials Project: {formula:CrHg6As4Br7,spaceGroup:Pa3,id:mp-567329} |
| RD_944734623891_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-779398} |
| RD_944736768917_000 | computation | Reference Data From Materials Project: {formula:Hg2SeO3,spaceGroup:Imcb,id:mp-557637} |
| RD_944746566412_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:F-43m,id:mp-2172} |
| RD_944751714304_000 | computation | Reference Data From Materials Project: {formula:SrLa2O4,spaceGroup:Cmcm,id:mp-752533} |
| RD_944751792178_000 | computation | Reference Data From Materials Project: {formula:NaAcHg2,spaceGroup:Fm-3m,id:mp-864806} |
| RD_944752581098_000 | computation | Reference Data From Materials Project: {formula:DyCdPd2,spaceGroup:Fm-3m,id:mp-867276} |
| RD_944755978715_000 | computation | Reference Data From Materials Project: {formula:MgAlPd2,spaceGroup:Fm-3m,id:mp-865152} |
| RD_944774697262_000 | computation | Reference Data From Materials Project: {formula:LiVO2,spaceGroup:Imma,id:mp-775331} |
| RD_944791544230_000 | computation | Reference Data From Materials Project: {formula:CoH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-542659} |
| RD_944804054121_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:Cm2m,id:mp-765691} |
| RD_944833462919_000 | computation | Reference Data From Materials Project: {formula:KCr4O8,spaceGroup:I4/m,id:mp-18881} |
| RD_944833504638_000 | computation | Reference Data From Materials Project: {formula:Li3CuF4,spaceGroup:P6_3/mmc,id:mp-758689} |
| RD_944849863178_000 | computation | Reference Data From Materials Project: {formula:CsUCuSe3,spaceGroup:Cmcm,id:mp-7151} |
| RD_944850470469_000 | computation | Reference Data From Materials Project: {formula:Cu3PS4,spaceGroup:P2_1nm,id:mp-3934} |
| RD_944878428257_000 | computation | Reference Data From Materials Project: {formula:ErTaOs2,spaceGroup:Fm-3m,id:mp-866299} |
| RD_944880456979_000 | computation | Reference Data From Materials Project: {formula:Nd5Ge3,spaceGroup:P6_3/mcm,id:mp-1465} |
| RD_944883610620_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO3)4,spaceGroup:C2/c,id:mp-540260} |
| RD_944888953637_000 | computation | Reference Data From Materials Project: {formula:KTiCl3,spaceGroup:P6_3,id:mp-568270} |
| RD_944916291831_000 | computation | Reference Data From Materials Project: {formula:ReSn2Se,spaceGroup:F-43m,id:mp-631375} |
| RD_944919851837_000 | computation | Reference Data From Materials Project: {formula:Na2SiO3,spaceGroup:Ccm2_1,id:mp-4533} |
| RD_944922263484_000 | computation | Reference Data From Materials Project: {formula:TbInAu2,spaceGroup:Fm-3m,id:mp-567210} |
| RD_944943458498_000 | computation | Reference Data From Materials Project: {formula:Li2O2,spaceGroup:P6_3/mmc,id:mp-841} |
| RD_944947010824_000 | computation | Reference Data From Materials Project: {formula:Mg2ZnB2Ir5,spaceGroup:P4/mbm,id:mp-865031} |
| RD_944949938043_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_944965616129_000 | computation | HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_944982228774_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_525015522969_000 and ClusterEnergyAndForces_6atom_Si__TE_525015522969_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_945002079526_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu3O,spaceGroup:Fd-3m,id:mp-21457} |
| RD_945003367455_000 | computation | Reference Data From Materials Project: {formula:Na2PdO3,spaceGroup:C2,id:mp-685478} |
| RD_945023196627_000 | computation | Reference Data From Materials Project: {formula:TmNi,spaceGroup:Pmcn,id:mp-11525} |
| RD_945032825299_000 | computation | Reference Data From Materials Project: {formula:Cs3VH8(Cl3O2)2,spaceGroup:Immm,id:mp-644672} |
| RD_945041182267_000 | computation | Sn 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_945079752231_000 | computation | Reference Data From Materials Project: {formula:BaNaP,spaceGroup:P-62m,id:mp-9732} |
| RD_945086363034_000 | computation | Reference Data From Materials Project: {formula:SrZn11,spaceGroup:I4_1/amd,id:mp-18026} |
| RD_945101069875_000 | computation | Reference Data From Materials Project: {formula:TbAl2,spaceGroup:Fd-3m,id:mp-756} |
| RD_945101922281_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:C2,id:mp-31935} |
| RD_945111935994_000 | computation | Se 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_945132023569_000 | computation | Reference Data From Materials Project: {formula:Mo,spaceGroup:Im-3m,id:mp-129} |
| RD_945135787554_000 | computation | Reference Data From Materials Project: {formula:LiGaNi2,spaceGroup:Fm-3m,id:mp-867197} |
| RD_945191977156_000 | computation | Reference Data From Materials Project: {formula:Yb11(Ni10C)6,spaceGroup:Im-3m,id:mp-8792} |
| RD_945198510825_000 | computation | C in AFLOW crystal prototype A_mC16_12_4i (M-carbon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_945216795152_000 | computation | Reference Data From Materials Project: {formula:Li4MnF6,spaceGroup:P-3m1,id:mp-850929} |
| RD_945217017857_000 | computation | Reference Data From Materials Project: {formula:NbTeCl9,spaceGroup:P-1,id:mp-29713} |
| RD_945240104034_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2S3,spaceGroup:P2_1/c,id:mp-755457} |
| RD_945247751297_000 | computation | Reference Data From Materials Project: {formula:NdAsSe,spaceGroup:Cmce,id:mp-690674} |
| RD_945258173119_000 | computation | Reference Data From Materials Project: {formula:NiPO4F,spaceGroup:P-1,id:mp-25589} |
| RD_945259251287_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pna2_1,id:mp-761191} |
| RD_945283228006_000 | computation | Reference Data From Materials Project: {formula:InHg6As4Cl7,spaceGroup:Pa3,id:mp-571341} |
| RD_945286546874_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_945289241471_000 | computation | Reference Data From Materials Project: {formula:NbXeF11,spaceGroup:Pcmn,id:mp-28135} |
| RD_945291001178_000 | computation | Reference Data From Materials Project: {formula:TlZnPO4,spaceGroup:P2_1,id:mp-18168} |
| RD_945317941538_000 | computation | Reference Data From Materials Project: {formula:Pb(CO2)2,spaceGroup:P-1,id:mp-22747} |
| RD_945329679797_000 | computation | Reference Data From Materials Project: {formula:Er4InRh,spaceGroup:F-43m,id:mp-571107} |
| RD_945349196049_000 | computation | Reference Data From Materials Project: {formula:NiH14C10(N4O)2,spaceGroup:C2/m,id:mp-743916} |
| RD_945350287549_000 | computation | Reference Data From Materials Project: {formula:K8Li9Cr4O16,spaceGroup:P1,id:mp-850924} |
| RD_945363740084_000 | computation | Reference Data From Materials Project: {formula:CaZrGeO5,spaceGroup:P-1,id:mp-644295} |
| RD_945372918036_000 | computation | Reference Data From Materials Project: {formula:Ti4S8Br6O,spaceGroup:P2_1/c,id:mp-556341} |
| RD_945384724401_000 | computation | Reference Data From Materials Project: {formula:CsCu4S3,spaceGroup:P4/mmm,id:mp-7785} |
| RD_945394354693_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:Pmmn,id:mp-545730} |
| RD_945400118855_000 | computation | Reference Data From Materials Project: {formula:Ho3(GePd)4,spaceGroup:Immm,id:mp-3354} |
| RD_945405110134_000 | computation | Reference Data From Materials Project: {formula:K2H17Ru2(SO6)4,spaceGroup:P-1,id:mp-707400} |
| RD_945406570680_000 | computation | Reference Data From Materials Project: {formula:TaCuRh2,spaceGroup:Fm-3m,id:mp-867771} |
| RD_945423655676_000 | computation | SZn in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_945425683622_000 | computation | Reference Data From Materials Project: {formula:Sr4Nb2O9,spaceGroup:P-3,id:mp-28940} |
| RD_945443451650_000 | computation | Reference Data From Materials Project: {formula:YbIr2,spaceGroup:Fd-3m,id:mp-1584} |
| RD_945449640581_000 | computation | Reference Data From Materials Project: {formula:YIr,spaceGroup:Pm-3m,id:mp-30746} |
| RD_945500361724_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_945511027160_000 | computation | Reference Data From Materials Project: {formula:Li7TiFe3(PO4)6,spaceGroup:R3,id:mp-766055} |
| RD_945512712257_000 | computation | Reference Data From Materials Project: {formula:AlCuAu2,spaceGroup:Fm-3m,id:mp-867306} |
| RD_945519714869_000 | computation | Reference Data From Materials Project: {formula:V3Ge,spaceGroup:Pm-3n,id:mp-1221} |
| RD_945528143379_000 | computation | Vacancy Diffusion Properties from DFT Calculation: La, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-26) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_945533878798_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:Pc,id:mp-762812} |
| RD_945539261536_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:P2_13,id:mp-7189} |
| RD_945552750376_000 | computation | Reference Data From Materials Project: {formula:Ba3MgSb2O9,spaceGroup:P6_3/mmc,id:mp-16978} |
| RD_945553819873_000 | computation | Reference Data From Materials Project: {formula:PaTe2Au,spaceGroup:Fm-3m,id:mp-862829} |
| RD_945556813607_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_945562372842_000 | computation | Reference Data From Materials Project: {formula:NaFePO4,spaceGroup:Cmcm,id:mp-763946} |
| RD_945563975801_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:Cc,id:mp-853178} |
| RD_945564688937_000 | computation | Reference Data From Materials Project: {formula:PtCI2O,spaceGroup:C2/c,id:mp-558381} |
| RD_945569668943_000 | computation | Reference Data From Materials Project: {formula:UCo2,spaceGroup:Fd-3m,id:mp-1383} |
| RD_945580096352_000 | computation | Reference Data From Materials Project: {formula:Mn3Mo3C,spaceGroup:Fd-3m,id:mp-15812} |
| RD_945580463288_000 | computation | Reference Data From Materials Project: {formula:Sr2MnO4,spaceGroup:I4/mmm,id:mp-18978} |
| RD_945584352068_000 | computation | Reference Data From Materials Project: {formula:Mo2H2O7,spaceGroup:P2_1,id:mp-626813} |
| RD_945587299225_000 | computation | Reference Data From Materials Project: {formula:Co2Mo4C,spaceGroup:Fd-3m,id:mp-505574} |
| RD_945587379171_000 | computation | Reference Data From Materials Project: {formula:Ce3S3N,spaceGroup:Pmnb,id:mp-543033} |
| RD_945597062663_000 | computation | Reference Data From Materials Project: {formula:K9Li3I2O13,spaceGroup:P-62c,id:mp-556215} |
| RD_945600246033_000 | computation | Reference Data From Materials Project: {formula:Sc29Fe6,spaceGroup:Pm3,id:mp-30702} |
| RD_945608596187_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P-1,id:mp-31916} |
| RD_945630268302_000 | computation | Reference Data From Materials Project: {formula:UAs,spaceGroup:Pm-3m,id:mp-21087} |
| RD_945639777191_000 | computation | SZn in AFLOW crystal prototype AB_hP16_156_3a3b2c_3a3b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_945646991507_000 | computation | Reference Data From Materials Project: {formula:DyAgPb,spaceGroup:P6_3mc,id:mp-510687} |
| RD_945653098777_000 | computation | Ga in AFLOW crystal prototype A_oC8_64_f (alpha-Gallium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_945653476460_000 | computation | Reference Data From Materials Project: {formula:Li5Mn9(P2O7)8,spaceGroup:P1,id:mp-540023} |
| RD_945660097921_000 | computation | Reference Data From Materials Project: {formula:SmI3,spaceGroup:P6_3/mmc,id:mp-867893} |
| RD_945699780415_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2FeSbO8,spaceGroup:P1,id:mp-868583} |
| RD_945705141707_000 | computation | Reference Data From Materials Project: {formula:Ho2O3,spaceGroup:Ia3,id:mp-812} |
| RD_945734715716_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_945747903216_000 | computation | Reference Data From Materials Project: {formula:LaBiAu2,spaceGroup:Fm-3m,id:mp-867908} |
| RD_945749936464_000 | computation | Reference Data From Materials Project: {formula:HgC2(SeN)2,spaceGroup:P2_1/c,id:mp-570211} |
| RD_945758219711_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_945763509912_000 | computation | Reference Data From Materials Project: {formula:Na4CaSn6,spaceGroup:P6_3/mmc,id:mp-568234} |
| RD_945763739488_000 | computation | Reference Data From Materials Project: {formula:YbCdCu4,spaceGroup:F-43m,id:mp-12009} |
| RD_945765905273_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)2,spaceGroup:Pc,id:mp-767959} |
| RD_945769313172_000 | computation | Reference Data From Materials Project: {formula:MoO3,spaceGroup:P2_1/c,id:mp-18856} |
| RD_945781528207_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe17N3,spaceGroup:R-3m,id:mp-4383} |
| RD_945783255852_000 | computation | Reference Data From Materials Project: {formula:Na3Sm7Cl24,spaceGroup:P-6,id:mp-673807} |
| RD_945818534365_000 | computation | Reference Data From Materials Project: {formula:Li5La3Nb2O12,spaceGroup:P1,id:mp-779434} |
| RD_945879814327_000 | computation | Reference Data From Materials Project: {formula:La14Mn16O45,spaceGroup:P1,id:mp-698613} |
| RD_945924909004_000 | computation | Reference Data From Materials Project: {formula:Ba(CdP)2,spaceGroup:P-3m1,id:mp-8279} |
| RD_945925392605_000 | computation | Reference Data From Materials Project: {formula:Pm2CuIr,spaceGroup:Fm-3m,id:mp-863665} |
| RD_945958828270_000 | computation | Reference Data From Materials Project: {formula:ZnH8(N2Cl)2,spaceGroup:C2/m,id:mp-632706} |
| RD_945965596100_000 | computation | Reference Data From Materials Project: {formula:Pu13Zn58,spaceGroup:P6_3/mmc,id:mp-581595} |
| RD_945977001488_000 | computation | Reference Data From Materials Project: {formula:Tm2In,spaceGroup:P6_3/mmc,id:mp-21486} |
| RD_945977387045_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:I-43m,id:mp-769032} |
| RD_945979797998_000 | computation | Reference Data From Materials Project: {formula:Li3Co3TeO8,spaceGroup:C2/m,id:mp-772004} |
| RD_945997770055_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_13,id:mp-8059} |
| RD_946024674977_000 | computation | Reference Data From Materials Project: {formula:Sc2MnB2Rh5,spaceGroup:P4/mbm,id:mp-542022} |
| RD_946062928537_000 | computation | Reference Data From Materials Project: {formula:Cs2As8S13,spaceGroup:Pcan,id:mp-650280} |
| RD_946069935430_000 | computation | Reference Data From Materials Project: {formula:LaOF,spaceGroup:F-43m,id:mp-35555} |
| RD_946073312418_000 | computation | Reference Data From Materials Project: {formula:Co2SiO4,spaceGroup:Fd-3m,id:mp-19071} |
| RD_946077228570_000 | computation | Reference Data From Materials Project: {formula:CoCu2SnS4,spaceGroup:I-42m,id:mp-11770} |
| RD_946125538315_000 | computation | Reference Data From Materials Project: {formula:Nd(IO3)3,spaceGroup:P2_1/c,id:mp-558346} |
| RD_946126454580_000 | computation | Reference Data From Materials Project: {formula:ZrSnRh,spaceGroup:P-62c,id:mp-4667} |
| RD_946157880818_000 | computation | Reference Data From Materials Project: {formula:Li2NiO2F,spaceGroup:P-3m1,id:mp-765006} |
| RD_946181195110_000 | computation | Reference Data From Materials Project: {formula:Y2H2C,spaceGroup:P-3m1,id:mp-644278} |
| RD_946196016307_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_946236192872_000 | computation | Reference Data From Materials Project: {formula:BaC2S2(OF)6,spaceGroup:C2/c,id:mp-638469} |
| RD_946252017366_000 | computation | Reference Data From Materials Project: {formula:Li2BiO3,spaceGroup:Ccm2_1,id:mp-755487} |
| RD_946259580301_000 | computation | Reference Data From Materials Project: {formula:ZrPd,spaceGroup:Pm-3m,id:mp-13496} |
| RD_946260512287_000 | computation | Reference Data From Materials Project: {formula:CeSiHRu,spaceGroup:P4/nmm,id:mp-604496} |
| RD_946273598169_000 | computation | Reference Data From Materials Project: {formula:La4MnSe6O,spaceGroup:P6_3mc,id:mp-19651} |
| RD_946309385490_000 | computation | Reference Data From Materials Project: {formula:Ga2NiO4,spaceGroup:Fd-3m,id:mp-770098} |
| RD_946335305553_000 | computation | Reference Data From Materials Project: {formula:CaZn2,spaceGroup:P6_3/mmc,id:mp-13364} |
| RD_946340239029_000 | computation | Reference Data From Materials Project: {formula:LiAl2FeO6,spaceGroup:C2/m,id:mp-770071} |
| RD_946346756958_000 | computation | Reference Data From Materials Project: {formula:KNaSnF6,spaceGroup:Pc2_1n,id:mp-555076} |
| RD_946355068764_000 | computation | Reference Data From Materials Project: {formula:CsTcNClO4,spaceGroup:P2_12_12_1,id:mp-556752} |
| RD_946356071516_000 | computation | Reference Data From Materials Project: {formula:CdRe2H8C2(N2O5)2,spaceGroup:P2_1/c,id:mp-733848} |
| RD_946378543222_000 | computation | Reference Data From Materials Project: {formula:TbB6,spaceGroup:Pm-3m,id:mp-12763} |
| RD_946390768366_000 | computation | Reference Data From Materials Project: {formula:TiPRu,spaceGroup:P-62m,id:mp-10739} |
| RD_946437947697_000 | computation | Reference Data From Materials Project: {formula:Ba2NbN3,spaceGroup:C2/c,id:mp-17024} |
| RD_946443997764_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_946453853970_000 | computation | Reference Data From Materials Project: {formula:BaLiP,spaceGroup:P-6m2,id:mp-10615} |
| RD_946459546092_000 | computation | Reference Data From Materials Project: {formula:Yb2Te4O11,spaceGroup:C2/c,id:mp-683907} |
| RD_946478564073_000 | computation | Reference Data From Materials Project: {formula:Sr2LaCl7,spaceGroup:P2_1/c,id:mp-771831} |
| RD_946479467484_000 | computation | Reference Data From Materials Project: {formula:K3Bi(PS4)2,spaceGroup:P2_12_12_1,id:mp-554216} |
| RD_946491080869_000 | computation | Reference Data From Materials Project: {formula:YSiCu,spaceGroup:P6_3/mmc,id:mp-8126} |
| RD_946513666615_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P2_1/m,id:mp-763070} |
| RD_946518418893_000 | computation | Reference Data From Materials Project: {formula:Ba2ZrF8,spaceGroup:Pmnb,id:mp-5900} |
| RD_946532814837_000 | computation | Reference Data From Materials Project: {formula:BaGaBO3F2,spaceGroup:P6_3/m,id:mp-10509} |
| RD_946543907577_000 | computation | Reference Data From Materials Project: {formula:LaSc3(BO3)4,spaceGroup:R32,id:mp-556530} |
| RD_946557076143_000 | computation | Reference Data From Materials Project: {formula:Co6OF11,spaceGroup:C2,id:mp-853252} |
| RD_946580364392_000 | computation | Reference Data From Materials Project: {formula:YCdPd2,spaceGroup:Fm-3m,id:mp-865520} |
| RD_946585612894_000 | computation | Reference Data From Materials Project: {formula:MnAlRh2,spaceGroup:Fm-3m,id:mp-10894} |
| RD_946588108382_000 | computation | CO in AFLOW crystal prototype A3B2_oP40_62_a3cd_2cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_946603225381_000 | computation | BrLi 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_946604002548_000 | computation | Reference Data From Materials Project: {formula:Fe3PdN,spaceGroup:Pm-3m,id:mp-16334} |
| RD_946613346322_000 | computation | Reference Data From Materials Project: {formula:Tb2O3,spaceGroup:Ia3,id:mp-1056} |
| RD_946619805043_000 | computation | Reference Data From Materials Project: {formula:NiP,spaceGroup:Pcab,id:mp-27844} |
| RD_946625158012_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:P3m1,id:mp-34728} |
| RD_946629252305_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611448} |
| RD_946632482085_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_643001562748_000 and ClusterEnergyAndForces_6atom_Si__TE_643001562748_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_946639117033_000 | computation | Reference Data From Materials Project: {formula:Ba6V4S11O5,spaceGroup:Pcmn,id:mp-583417} |
| RD_946658398807_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Co(PO4)3,spaceGroup:C2,id:mp-763122} |
| RD_946658850967_000 | computation | Reference Data From Materials Project: {formula:PrTlPd,spaceGroup:P-62m,id:mp-669914} |
| RD_946674188205_000 | computation | Reference Data From Materials Project: {formula:NaLiLa2Ti4O12,spaceGroup:P1,id:mp-677430} |
| RD_946688874450_000 | computation | Reference Data From Materials Project: {formula:Pt3W,spaceGroup:I4/mmm,id:mp-862798} |
| RD_946703508112_000 | computation | Reference Data From Materials Project: {formula:YbAgPd2,spaceGroup:Fm-3m,id:mp-866177} |
| RD_946717845533_000 | computation | Reference Data From Materials Project: {formula:Si4H2O9,spaceGroup:P1,id:mp-627944} |
| RD_946731909675_000 | computation | Reference Data From Materials Project: {formula:FeH24C8(NCl2)2,spaceGroup:Pmnb,id:mp-600165} |
| RD_946741497497_000 | computation | Reference Data From Materials Project: {formula:Na3BiBPO7,spaceGroup:P2_1/m,id:mp-768582} |
| RD_946751001571_000 | computation | Reference Data From Materials Project: {formula:Ti3InC,spaceGroup:Pm-3m,id:mp-20325} |
| RD_946755594194_000 | computation | Reference Data From Materials Project: {formula:MgCu2O3,spaceGroup:Pnmm,id:mp-27226} |
| RD_946767201279_000 | computation | Reference Data From Materials Project: {formula:Zn2In2S5,spaceGroup:P6_3mc,id:mp-560806} |
| RD_946807875946_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fddd,id:mp-555544} |
| RD_946820346897_000 | computation | Reference Data From Materials Project: {formula:LiNb(BO3)2,spaceGroup:P2_1/c,id:mp-761857} |
| RD_946827143019_000 | computation | Reference Data From Materials Project: {formula:Mo2SBr2,spaceGroup:Ccmm,id:mp-28037} |
| RD_946830158064_000 | computation | Reference Data From Materials Project: {formula:Li3FeS3,spaceGroup:P2_1/c,id:mp-777742} |
| RD_946849018524_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3(WO8)2,spaceGroup:P1,id:mp-772490} |
| RD_946860891257_000 | computation | FeO 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_946882462338_000 | computation | Reference Data From Materials Project: {formula:Li6MnF8,spaceGroup:Fm-3m,id:mp-764758} |
| RD_946885295053_000 | computation | Reference Data From Materials Project: {formula:Mo4P3,spaceGroup:Pmnb,id:mp-21833} |
| RD_946898441165_000 | computation | Reference Data From Materials Project: {formula:Li3CrSiO5,spaceGroup:P-1,id:mp-765411} |
| RD_946899596249_000 | computation | Reference Data From Materials Project: {formula:TiV2CrO10,spaceGroup:P-4m2,id:mp-773510} |
| RD_946918136265_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(SiO4)2,spaceGroup:P2_1,id:mp-780287} |
| RD_946946530237_000 | computation | Reference Data From Materials Project: {formula:Li5V(P2O7)2,spaceGroup:P-1,id:mp-763573} |
| RD_946947245083_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_946965831355_000 | computation | Reference Data From Materials Project: {formula:Li2VCo3O8,spaceGroup:R-3m,id:mp-775098} |
| RD_946975100730_000 | computation | Reference Data From Materials Project: {formula:Mo2H26C8N2O5F6,spaceGroup:Pb2_1a,id:mp-600515} |
| RD_946988104335_000 | computation | Reference Data From Materials Project: {formula:Li3La8Ti9Cr3O36,spaceGroup:P1,id:mp-743640} |
| RD_947015978811_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-42d,id:mp-546794} |
| RD_947024531588_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:I-43m,id:mp-561543} |
| RD_947026779801_000 | computation | Reference Data From Materials Project: {formula:Tl4Bi2S5,spaceGroup:Pmnb,id:mp-23408} |
| RD_947042937428_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Fe3(SnO8)2,spaceGroup:P1,id:mp-775073} |
| RD_947051735820_000 | computation | Reference Data From Materials Project: {formula:V8O,spaceGroup:P4_2/mnm,id:mp-714972} |
| RD_947056667586_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F7,spaceGroup:Fd-3m,id:mp-863404} |
| RD_947067777329_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg2(TeO4)3,spaceGroup:P2_1/c,id:mp-553949} |
| RD_947073484404_000 | computation | Reference Data From Materials Project: {formula:Sr3P2,spaceGroup:I-42d,id:mp-32635} |
| RD_947089167648_000 | computation | Reference Data From Materials Project: {formula:K7(Bi3O8)3,spaceGroup:C2/m,id:mp-757202} |
| RD_947090253542_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:P2_1/c,id:mp-761376} |
| RD_947091143781_000 | computation | Reference Data From Materials Project: {formula:RbNa3Li12(SiO4)4,spaceGroup:I4/m,id:mp-17240} |
| RD_947102871714_000 | computation | Reference Data From Materials Project: {formula:Sb2Te2O9,spaceGroup:P2_1/c,id:mp-653554} |
| RD_947141684454_000 | computation | Reference Data From Materials Project: {formula:K6MgO4,spaceGroup:P6_3mc,id:mp-12171} |
| RD_947190726812_000 | computation | Reference Data From Materials Project: {formula:MgTe2O5,spaceGroup:Pnca,id:mp-5746} |
| RD_947195531138_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)4,spaceGroup:Cc,id:mp-32523} |
| RD_947197224006_000 | computation | Reference Data From Materials Project: {formula:TmB6,spaceGroup:Pm-3m,id:mp-571352} |
| RD_947223651626_000 | computation | Reference Data From Materials Project: {formula:CaAsPt,spaceGroup:I4_1md,id:mp-28340} |
| RD_947223946492_000 | computation | Reference Data From Materials Project: {formula:CaBPO5,spaceGroup:P3_121,id:mp-6667} |
| RD_947227078727_000 | computation | Reference Data From Materials Project: {formula:HfMoP,spaceGroup:P-62m,id:mp-7032} |
| RD_947264260500_000 | computation | Reference Data From Materials Project: {formula:Mg2Zn11,spaceGroup:Pm3,id:mp-30784} |
| RD_947269078349_000 | computation | Reference Data From Materials Project: {formula:KBi,spaceGroup:P2_1/c,id:mp-31104} |
| RD_947275053684_000 | computation | Reference Data From Materials Project: {formula:W2C7Br4O7,spaceGroup:Pmcn,id:mp-650538} |
| RD_947291055045_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_947295118102_000 | computation | Reference Data From Materials Project: {formula:ScCrC2,spaceGroup:P6_3/mmc,id:mp-4992} |
| RD_947297499957_000 | computation | Reference Data From Materials Project: {formula:Zn2SeCl2O3,spaceGroup:Pnaa,id:mp-557746} |
| RD_947298990611_000 | computation | Reference Data From Materials Project: {formula:Te7As5I,spaceGroup:Cm,id:mp-541032} |
| RD_947313966305_000 | computation | Reference Data From Materials Project: {formula:MnSe,spaceGroup:F-43m,id:mp-2293} |
| RD_947316535121_000 | computation | Reference Data From Materials Project: {formula:Tl3Ga9S13O2,spaceGroup:P-6,id:mp-556717} |
| RD_947324754659_000 | computation | FeN in AFLOW crystal prototype A8B_tI18_139_deh_a (metal-nitride; Fe16N2, ICSD #41953). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_947353012315_000 | computation | Reference Data From Materials Project: {formula:Mg5Rh2,spaceGroup:P6_3/mmc,id:mp-30778} |
| RD_947359634840_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia-3d,id:mp-683953} |
| RD_947360178763_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_947372865911_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-757336} |
| RD_947386548923_000 | computation | Reference Data From Materials Project: {formula:Al2RuPd,spaceGroup:Fm-3m,id:mp-862715} |
| RD_947398404894_000 | computation | Reference Data From Materials Project: {formula:MgGeIr2,spaceGroup:Fm-3m,id:mp-865160} |
| RD_947413448183_000 | computation | Reference Data From Materials Project: {formula:V3Cu(PO4)4,spaceGroup:Pm,id:mp-775334} |
| RD_947417038622_000 | computation | Reference Data From Materials Project: {formula:Na2LaPS2O7,spaceGroup:P2_1/c,id:mp-640915} |
| RD_947421652010_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-568021} |
| RD_947433575598_000 | computation | Reference Data From Materials Project: {formula:Ga2NiO4,spaceGroup:Fd-3m,id:mp-770098} |
| RD_947459597674_000 | computation | Reference Data From Materials Project: {formula:Tl9Pd13,spaceGroup:P-3m1,id:mp-1297} |
| RD_947460303065_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Fe(BO3)4,spaceGroup:Pc,id:mp-767650} |
| RD_947462081652_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-984} |
| RD_947490195418_000 | computation | Reference Data From Materials Project: {formula:K2CuSbS3,spaceGroup:P2_1/c,id:mp-554343} |
| RD_947518318806_000 | computation | Reference Data From Materials Project: {formula:Li8Cr3SbO12,spaceGroup:P2,id:mp-767231} |
| RD_947520200296_000 | computation | Reference Data From Materials Project: {formula:AlAu,spaceGroup:Pm-3m,id:mp-10871} |
| RD_947533846975_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P2_1/c,id:mp-759498} |
| RD_947572342537_000 | computation | Reference Data From Materials Project: {formula:LiLaNdSbO6,spaceGroup:P-1,id:mp-776091} |
| RD_947591566520_000 | computation | Reference Data From Materials Project: {formula:KLiSO4,spaceGroup:P2_1nb,id:mp-560614} |
| RD_947591953513_000 | computation | Reference Data From Materials Project: {formula:CePd3,spaceGroup:Pm-3m,id:mp-2092} |
| RD_947604098999_000 | computation | Reference Data From Materials Project: {formula:Ti3Ga,spaceGroup:P6_3/mmc,id:mp-30672} |
| RD_947613084433_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570939} |
| RD_947613746068_000 | computation | Reference Data From Materials Project: {formula:RbFe2S3,spaceGroup:Ccmm,id:mp-3787} |
| RD_947615804660_000 | computation | Reference Data From Materials Project: {formula:KGe,spaceGroup:P-43n,id:mp-2146} |
| RD_947616340797_000 | computation | Reference Data From Materials Project: {formula:Hg2W2O7,spaceGroup:C2/c,id:mp-774407} |
| RD_947619156684_000 | computation | Reference Data From Materials Project: {formula:HoInAg2,spaceGroup:Fm-3m,id:mp-30342} |
| RD_947626778275_000 | computation | Reference Data From Materials Project: {formula:Li7Mn10O20,spaceGroup:P1,id:mp-691134} |
| RD_947661931573_000 | computation | Reference Data From Materials Project: {formula:ScNbO4,spaceGroup:P2/c,id:mp-553961} |
| RD_947678514633_000 | computation | Reference Data From Materials Project: {formula:K2PtBr6,spaceGroup:Fm-3m,id:mp-27691} |
| RD_947692839264_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-778403} |
| RD_947701151070_000 | computation | Reference Data From Materials Project: {formula:USb3O2F17,spaceGroup:P2_1/c,id:mp-561241} |
| RD_947710673424_000 | computation | Reference Data From Materials Project: {formula:Rb3NbO8,spaceGroup:I-42m,id:mp-9808} |
| RD_947762771400_000 | computation | Reference Data From Materials Project: {formula:LiCd,spaceGroup:Fd-3m,id:mp-1437} |
| RD_947765013357_000 | computation | Reference Data From Materials Project: {formula:Ba2NiWO6,spaceGroup:Fm-3m,id:mp-504723} |
| RD_947776879782_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P31c,id:mp-868338} |
| RD_947781905100_000 | computation | Reference Data From Materials Project: {formula:Y2HfO5,spaceGroup:Pnma,id:mp-772833} |
| RD_947784045725_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_947796843818_000 | computation | Reference Data From Materials Project: {formula:Li7TiCr3(PO4)6,spaceGroup:R3,id:mp-850412} |
| RD_947802016966_000 | computation | Reference Data From Materials Project: {formula:Li24Ti11CrO36,spaceGroup:C2,id:mp-779775} |
| RD_947812183124_000 | computation | Reference Data From Materials Project: {formula:Y3(B3Os4)2,spaceGroup:Fmmm,id:mp-571209} |
| RD_947816172100_000 | computation | Reference Data From Materials Project: {formula:Ba3HoUFeO9,spaceGroup:P3m1,id:mp-694975} |
| RD_947818349799_000 | computation | Reference Data From Materials Project: {formula:PmHgRh2,spaceGroup:Fm-3m,id:mp-862913} |
| RD_947824394568_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Ni(PO4)4,spaceGroup:Pm,id:mp-761673} |
| RD_947846724607_000 | computation | Reference Data From Materials Project: {formula:Cs2SnF6,spaceGroup:P-3m1,id:mp-7297} |
| RD_947848112902_000 | computation | Reference Data From Materials Project: {formula:HfScCo2,spaceGroup:Fm-3m,id:mp-865165} |
| RD_947890797272_000 | computation | Reference Data From Materials Project: {formula:Th(TiH3)2,spaceGroup:P6_3/mmc,id:mp-24725} |
| RD_947899104109_000 | computation | Reference Data From Materials Project: {formula:Sr3FeN3,spaceGroup:P6_3/m,id:mp-706272} |
| RD_947902909974_000 | computation | Reference Data From Materials Project: {formula:Ti2NiH,spaceGroup:Fd-3m,id:mp-644259} |
| RD_947921178390_000 | computation | Reference Data From Materials Project: {formula:Ba3NaRuO6,spaceGroup:R-3c,id:mp-9745} |
| RD_947944895027_000 | computation | Reference Data From Materials Project: {formula:Na2CaSiO4,spaceGroup:P2_13,id:mp-555342} |
| RD_947951503704_000 | computation | Reference Data From Materials Project: {formula:Na,spaceGroup:Im-3m,id:mp-127} |
| RD_947974551425_000 | computation | Reference Data From Materials Project: {formula:Ti3TlN,spaceGroup:Pm-3m,id:mp-9964} |
| RD_947983220252_000 | computation | Reference Data From Materials Project: {formula:La2Ti2O7,spaceGroup:Ccm2_1,id:mp-8154} |
| RD_948000235478_000 | computation | Reference Data From Materials Project: {formula:SnCl4,spaceGroup:P2_1/c,id:mp-29866} |
| RD_948002993149_000 | computation | AgZr in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_948016722624_000 | computation | Reference Data From Materials Project: {formula:NiSe,spaceGroup:R3m,id:mp-15651} |
| RD_948033255079_000 | computation | Reference Data From Materials Project: {formula:Bi6O5F8,spaceGroup:P2_1/c,id:mp-760370} |
| RD_948047692132_000 | computation | Reference Data From Materials Project: {formula:Gd2IrPd,spaceGroup:Fm-3m,id:mp-866029} |
| RD_948048601373_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:P1,id:mp-781009} |
| RD_948049999669_000 | computation | Reference Data From Materials Project: {formula:Ho2Au,spaceGroup:Pmnb,id:mp-30385} |
| RD_948054091655_000 | computation | Reference Data From Materials Project: {formula:Be2SiO4,spaceGroup:R-3,id:mp-3347} |
| RD_948065327025_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_948067959519_000 | computation | Reference Data From Materials Project: {formula:Li2FeS2,spaceGroup:P2_1/c,id:mp-755796} |
| RD_948068202678_000 | computation | Reference Data From Materials Project: {formula:K2Li3FeO4,spaceGroup:P2_1/c,id:mp-24988} |
| RD_948074209094_000 | computation | Reference Data From Materials Project: {formula:CuHgSCl,spaceGroup:Pmcb,id:mp-23567} |
| RD_948095786957_000 | computation | Reference Data From Materials Project: {formula:Sr3Cr2O7,spaceGroup:C2/m,id:mp-694857} |
| RD_948096238781_000 | computation | Reference Data From Materials Project: {formula:CaSmZn2,spaceGroup:Fm-3m,id:mp-866061} |
| RD_948100579300_000 | computation | Reference Data From Materials Project: {formula:RbSmGeSe4,spaceGroup:P2_12_12_1,id:mp-567873} |
| RD_948101913604_000 | computation | Reference Data From Materials Project: {formula:Sr(NdSe2)2,spaceGroup:I-42d,id:mp-39033} |
| RD_948103716685_000 | computation | Reference Data From Materials Project: {formula:Ta2Ni3S8,spaceGroup:Pmcb,id:mp-562537} |
| RD_948122957119_000 | computation | Reference Data From Materials Project: {formula:Mn5Ni(PO4)6,spaceGroup:R3,id:mp-773540} |
| RD_948127936779_000 | computation | Reference Data From Materials Project: {formula:SNCl,spaceGroup:P2_1/m,id:mp-27952} |
| RD_948129123561_000 | computation | Reference Data From Materials Project: {formula:K9Co2S7,spaceGroup:Pa3,id:mp-21946} |
| RD_948136848940_000 | computation | Reference Data From Materials Project: {formula:Ni3Te2,spaceGroup:P2_1/m,id:mp-31103} |
| RD_948153445009_000 | computation | Reference Data From Materials Project: {formula:MnP4,spaceGroup:C2/c,id:mp-571193} |
| RD_948171302581_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:Cmmm,id:mp-561891} |
| RD_948219067800_000 | computation | Reference Data From Materials Project: {formula:CeClO,spaceGroup:P4/nmm,id:mp-22952} |
| RD_948238335865_000 | computation | Reference Data From Materials Project: {formula:Cu3P,spaceGroup:P-3c1,id:mp-359} |
| RD_948261234829_000 | computation | Reference Data From Materials Project: {formula:Ge3(BiTe3)2,spaceGroup:R3m,id:mp-540687} |
| RD_948276295284_000 | computation | Reference Data From Materials Project: {formula:LiCo2P5O16,spaceGroup:Pc,id:mp-31575} |
| RD_948292829070_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:Cm,id:mp-37621} |
| RD_948330199722_000 | computation | Reference Data From Materials Project: {formula:LiTm2Co,spaceGroup:Fm-3m,id:mp-867136} |
| RD_948335392322_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-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_948360726888_000 | computation | Reference Data From Materials Project: {formula:YCuTe2,spaceGroup:P2/m,id:mp-945184} |
| RD_948363413626_000 | computation | Reference Data From Materials Project: {formula:LiYS2,spaceGroup:R-3m,id:mp-15788} |
| RD_948379695757_000 | computation | Reference Data From Materials Project: {formula:BaCdSb2,spaceGroup:I4/mmm,id:mp-30040} |
| RD_948399524405_000 | computation | Reference Data From Materials Project: {formula:YMgRh2,spaceGroup:Fm-3m,id:mp-866165} |
| RD_948414659834_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_948417474565_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:Pm-3m,id:mp-5827} |
| RD_948433827777_000 | computation | Reference Data From Materials Project: {formula:GdH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-707824} |
| RD_948435650376_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F3,spaceGroup:Pnma,id:mp-772563} |
| RD_948449721052_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:I-42m,id:mp-764642} |
| RD_948472350403_000 | computation | Reference Data From Materials Project: {formula:Sc3SnC,spaceGroup:Pm-3m,id:mp-16297} |
| RD_948498509752_000 | computation | Reference Data From Materials Project: {formula:HoFe2,spaceGroup:Fd-3m,id:mp-1926} |
| RD_948511149523_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P-1,id:mp-780421} |
| RD_948516488014_000 | computation | Reference Data From Materials Project: {formula:Mn3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-19553} |
| RD_948552866919_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P2_1,id:mp-778770} |
| RD_948559970024_000 | computation | Reference Data From Materials Project: {formula:Al2Ge2O7,spaceGroup:C2/c,id:mp-9751} |
| RD_948588109867_000 | computation | Reference Data From Materials Project: {formula:Ag4Mo2Se3O16,spaceGroup:Pcmb,id:mp-579107} |
| RD_948612359583_000 | computation | AsGa in AFLOW crystal prototype AB_oP2_25_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_948613550187_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3Ta2O9,spaceGroup:R32,id:mp-558033} |
| RD_948615077101_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:P6/mmm,id:mp-849075} |
| RD_948639047068_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_948667229245_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Cu3(TeO8)2,spaceGroup:Cm,id:mp-777916} |
| RD_948669229817_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_948704503965_000 | computation | Reference Data From Materials Project: {formula:In9Ni13,spaceGroup:C2/m,id:mp-641509} |
| RD_948720854554_000 | computation | Reference Data From Materials Project: {formula:La2B4Rh5,spaceGroup:Fmmm,id:mp-14696} |
| RD_948748142327_000 | computation | Reference Data From Materials Project: {formula:CdAs2S2(OF3)4,spaceGroup:F2dd,id:mp-558288} |
| RD_948765499179_000 | computation | Reference Data From Materials Project: {formula:Li6WN4,spaceGroup:P4_2/nmc,id:mp-3503} |
| RD_948779519628_000 | computation | Reference Data From Materials Project: {formula:KScAs2(HO4)2,spaceGroup:C2/c,id:mp-695800} |
| RD_948809893483_000 | computation | Reference Data From Materials Project: {formula:DyMn4(CuO4)3,spaceGroup:Im3,id:mp-640859} |
| RD_948813887934_000 | computation | Reference Data From Materials Project: {formula:Nd2Cu(GeO4)2,spaceGroup:Cm,id:mp-558708} |
| RD_948825159560_000 | computation | Reference Data From Materials Project: {formula:K3Ta8O21,spaceGroup:P6_3/mcm,id:mp-757546} |
| RD_948837617837_000 | computation | Reference Data From Materials Project: {formula:Sc5Ge3,spaceGroup:P6_3/mcm,id:mp-17190} |
| RD_948838744287_000 | computation | Reference Data From Materials Project: {formula:Ho2CuO4,spaceGroup:I4/mmm,id:mp-754327} |
| RD_948851539053_000 | computation | Reference Data From Materials Project: {formula:MgSnAu,spaceGroup:F-43m,id:mp-5549} |
| RD_948854843298_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773934} |
| RD_948863790877_000 | computation | Reference Data From Materials Project: {formula:SbS8Cl5O,spaceGroup:Pmcn,id:mp-572131} |
| RD_948889979677_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4F19,spaceGroup:P-1,id:mp-850143} |
| RD_948908798332_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P6_3,id:mp-767097} |
| RD_948910711010_000 | computation | Reference Data From Materials Project: {formula:Li3Ti3(PO4)4,spaceGroup:C2/c,id:mp-758357} |
| RD_948913861861_000 | computation | Reference Data From Materials Project: {formula:GaMo3,spaceGroup:Pm-3n,id:mp-2377} |
| RD_948940437325_000 | computation | Reference Data From Materials Project: {formula:Li2VH2OF5,spaceGroup:P1,id:mp-868263} |
| RD_948949410459_000 | computation | Reference Data From Materials Project: {formula:Y2HfO5,spaceGroup:P2_1/c,id:mp-752554} |
| RD_948960205014_000 | computation | Reference Data From Materials Project: {formula:LiTiTe2,spaceGroup:P-3m1,id:mp-10189} |
| RD_948960813390_000 | computation | Reference Data From Materials Project: {formula:TaBi4BrO8,spaceGroup:Pbcn,id:mp-554207} |
| RD_948984408716_000 | computation | Reference Data From Materials Project: {formula:BaAlGe,spaceGroup:P-6m2,id:mp-13272} |
| RD_949003111667_000 | computation | Reference Data From Materials Project: {formula:Na5VO5,spaceGroup:Pcmb,id:mp-25160} |
| RD_949038252128_000 | computation | Reference Data From Materials Project: {formula:Ag2S,spaceGroup:P2_1,id:mp-31053} |
| RD_949054942279_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:Pm,id:mp-780050} |
| RD_949074746321_000 | computation | Reference Data From Materials Project: {formula:LiZrRh2,spaceGroup:Fm-3m,id:mp-865868} |
| RD_949077661432_000 | computation | Reference Data From Materials Project: {formula:TaTlSe3,spaceGroup:Pmnb,id:mp-12027} |
| RD_949091565013_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2V3O10,spaceGroup:P-1,id:mp-763639} |
| RD_949092593554_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO5,spaceGroup:P2_1/c,id:mp-761444} |
| RD_949133321460_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_949137771775_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NiO8,spaceGroup:R3m,id:mp-776015} |
| RD_949160219876_000 | computation | Reference Data From Materials Project: {formula:Li3SiNiO5,spaceGroup:P-1,id:mp-772067} |
| RD_949161346175_000 | computation | Reference Data From Materials Project: {formula:EuSnPd,spaceGroup:Pmnb,id:mp-22031} |
| RD_949172810396_000 | computation | Reference Data From Materials Project: {formula:CaTa2O6,spaceGroup:Fm-3m,id:mp-38843} |
| RD_949173949869_000 | computation | Au in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_949178292291_000 | computation | Reference Data From Materials Project: {formula:TmMn2,spaceGroup:P6_3/mmc,id:mp-30786} |
| RD_949180472896_000 | computation | Reference Data From Materials Project: {formula:ErCd2Cu,spaceGroup:Ccmm,id:mp-11760} |
| RD_949192823378_000 | computation | Reference Data From Materials Project: {formula:LiRhO2,spaceGroup:R-3m,id:mp-14115} |
| RD_949219119570_000 | computation | Reference Data From Materials Project: {formula:USbRh,spaceGroup:F-43m,id:mp-10624} |
| RD_949226705599_000 | computation | Reference Data From Materials Project: {formula:TmBi2BrO4,spaceGroup:P4/mmm,id:mp-546350} |
| RD_949235170514_000 | computation | Reference Data From Materials Project: {formula:LiV(PO4)2,spaceGroup:P1,id:mp-32471} |
| RD_949247814284_000 | computation | Reference Data From Materials Project: {formula:Cr3B7ClO13,spaceGroup:F-43c,id:mp-566691} |
| RD_949255286563_000 | computation | Reference Data From Materials Project: {formula:DyFe2SiC,spaceGroup:Cmcm,id:mp-568668} |
| RD_949258221946_000 | computation | Reference Data From Materials Project: {formula:ZnCu3H6(ClO3)2,spaceGroup:P-3m1,id:mp-560161} |
| RD_949259449758_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-780021} |
| RD_949264915836_000 | computation | Reference Data From Materials Project: {formula:Na2LiTi3Al(PO4)6,spaceGroup:P1,id:mp-769073} |
| RD_949265121205_000 | computation | Reference Data From Materials Project: {formula:Be3N2,spaceGroup:Ia3,id:mp-18337} |
| RD_949268883008_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:P3_121,id:mp-19} |
| RD_949286188571_000 | computation | Reference Data From Materials Project: {formula:RbMgCl3,spaceGroup:P6_3/mmc,id:mp-27208} |
| RD_949309682747_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-777083} |
| RD_949330316258_000 | computation | Reference Data From Materials Project: {formula:SrTiN2,spaceGroup:P4/nmm,id:mp-9517} |
| RD_949339816322_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_053028536053_000 and ClusterEnergyAndForces_5atom_Si__TE_053028536053_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_949339906660_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_224122724134_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_224122724134_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_949342408990_000 | computation | Reference Data From Materials Project: {formula:PmCdAg2,spaceGroup:Fm-3m,id:mp-862889} |
| RD_949352233707_000 | computation | Reference Data From Materials Project: {formula:Ca(MnSb)2,spaceGroup:P-3m1,id:mp-4150} |
| RD_949363788840_000 | computation | Reference Data From Materials Project: {formula:PrRu2,spaceGroup:Fd-3m,id:mp-2665} |
| RD_949367025515_000 | computation | Reference Data From Materials Project: {formula:Sb2Pb2O7,spaceGroup:Fd-3m,id:mp-647374} |
| RD_949380542968_000 | computation | Reference Data From Materials Project: {formula:YAlO3,spaceGroup:R-3c,id:mp-756214} |
| RD_949414061939_000 | computation | Reference Data From Materials Project: {formula:LiGaBr3,spaceGroup:P2_1/m,id:mp-28327} |
| RD_949419484606_000 | computation | Reference Data From Materials Project: {formula:CuH2(CO2)2,spaceGroup:P2_1/c,id:mp-643934} |
| RD_949422365585_000 | computation | Reference Data From Materials Project: {formula:Mg6MnO8,spaceGroup:Fm-3m,id:mp-19239} |
| RD_949423217675_000 | computation | Reference Data From Materials Project: {formula:K(PRh)2,spaceGroup:I4/mmm,id:mp-12098} |
| RD_949456128390_000 | computation | Reference Data From Materials Project: {formula:H4BrN,spaceGroup:P-43m,id:mp-36248} |
| RD_949459122068_000 | computation | Reference Data From Materials Project: {formula:Na2RuO4,spaceGroup:P2_1/c,id:mp-542850} |
| RD_949460205979_000 | computation | Reference Data From Materials Project: {formula:CeSbRh,spaceGroup:Pmnb,id:mp-22249} |
| RD_949463645574_000 | computation | Reference Data From Materials Project: {formula:U2Mo,spaceGroup:I4/mmm,id:mp-30789} |
| RD_949502955164_000 | computation | Reference Data From Materials Project: {formula:MnTl2As2S5,spaceGroup:Ccme,id:mp-557979} |
| RD_949506788476_000 | computation | Reference Data From Materials Project: {formula:Li2InAg,spaceGroup:F-43m,id:mp-30344} |
| RD_949516200991_000 | computation | Reference Data From Materials Project: {formula:PrTa3O9,spaceGroup:P2_1/m,id:mp-558248} |
| RD_949553688764_000 | computation | Reference Data From Materials Project: {formula:Na4CrO4,spaceGroup:P-1,id:mp-18884} |
| RD_949563770426_000 | computation | Reference Data From Materials Project: {formula:CsNiF3,spaceGroup:P6_3/mmc,id:mp-557772} |
| RD_949564765053_000 | computation | Reference Data From Materials Project: {formula:CaDyMnSnO6,spaceGroup:Pc,id:mp-706325} |
| RD_949566712401_000 | computation | Reference Data From Materials Project: {formula:Sc5Ge3,spaceGroup:P6_3/mcm,id:mp-17190} |
| RD_949571551517_000 | computation | Reference Data From Materials Project: {formula:Ca3PN,spaceGroup:Pm-3m,id:mp-11824} |
| RD_949574926093_000 | computation | Reference Data From Materials Project: {formula:LiMnSe2,spaceGroup:P3m1,id:mp-10231} |
| RD_949593742403_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:C2/c,id:mp-557031} |
| RD_949599794172_000 | computation | Re 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_949623403496_000 | computation | Reference Data From Materials Project: {formula:Pr2Ta2Cl2O7,spaceGroup:C2/m,id:mp-559702} |
| RD_949652381530_000 | computation | Reference Data From Materials Project: {formula:Li2MoO3,spaceGroup:P1,id:mp-698666} |
| RD_949657014831_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)3,spaceGroup:P2_12_12_1,id:mp-25664} |
| RD_949657502651_000 | computation | Reference Data From Materials Project: {formula:Ti(Bi3O5)4,spaceGroup:I23,id:mp-23494} |
| RD_949699146154_000 | computation | Reference Data From Materials Project: {formula:K2Cd2(SO4)3,spaceGroup:P2_12_12_1,id:mp-6724} |
| RD_949719488568_000 | computation | Reference Data From Materials Project: {formula:LiBF4,spaceGroup:P3_121,id:mp-12403} |
| RD_949748206736_000 | computation | Reference Data From Materials Project: {formula:ScFe2,spaceGroup:Fd-3m,id:mp-540} |
| RD_949760398530_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_949780698669_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P-1,id:mp-850364} |
| RD_949789529376_000 | computation | Reference Data From Materials Project: {formula:KLaGeSe4,spaceGroup:P2_1,id:mp-21097} |
| RD_949814230839_000 | computation | Reference Data From Materials Project: {formula:Ba2ScIrO6,spaceGroup:Fm-3m,id:mp-10302} |
| RD_949816964584_000 | computation | Reference Data From Materials Project: {formula:HfO2,spaceGroup:Pbcn,id:mp-776097} |
| RD_949825506070_000 | computation | Reference Data From Materials Project: {formula:Li4VCr3O8,spaceGroup:P-1,id:mp-769605} |
| RD_949831627149_000 | computation | Reference Data From Materials Project: {formula:FeCu2SnSe4,spaceGroup:I-42m,id:mp-22612} |
| RD_949838565509_000 | computation | Reference Data From Materials Project: {formula:LiMnSbO4,spaceGroup:Imma,id:mp-773720} |
| RD_949840387440_000 | computation | Reference Data From Materials Project: {formula:KAg2SbS4,spaceGroup:I-42m,id:mp-9490} |
| RD_949865896308_000 | computation | AlPd in AFLOW crystal prototype AB2_oP12_62_c_2c (Co2Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_949885993595_000 | computation | Reference Data From Materials Project: {formula:CaDyRh2,spaceGroup:Fm-3m,id:mp-866216} |
| RD_949916806929_000 | computation | Reference Data From Materials Project: {formula:LaCu2,spaceGroup:P6/mmm,id:mp-2051} |
| RD_949941795170_000 | computation | Reference Data From Materials Project: {formula:Ca2B5H2ClO10,spaceGroup:Cc,id:mp-698170} |
| RD_949944150631_000 | computation | Reference Data From Materials Project: {formula:CsSbF4,spaceGroup:Pmcb,id:mp-29296} |
| RD_949952155638_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_949954208034_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:C2/c,id:mp-765372} |
| RD_949972335409_000 | computation | Reference Data From Materials Project: {formula:GdSn3,spaceGroup:Pm-3m,id:mp-19919} |
| RD_949976028867_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:Fd-3m,id:mp-5639} |
| RD_949979262601_000 | computation | Reference Data From Materials Project: {formula:K2NaS2ClO6,spaceGroup:P4/n,id:mp-560773} |
| RD_950017468414_000 | computation | Reference Data From Materials Project: {formula:CsHgF3,spaceGroup:Pm-3m,id:mp-561947} |
| RD_950024779869_000 | computation | Reference Data From Materials Project: {formula:CdNiP,spaceGroup:F-43m,id:mp-631410} |
| RD_950034817402_000 | computation | Reference Data From Materials Project: {formula:GdScGe,spaceGroup:I4/mmm,id:mp-4796} |
| RD_950036444423_000 | computation | Reference Data From Materials Project: {formula:CuB(CN)4,spaceGroup:P-43m,id:mp-13589} |
| RD_950065270689_000 | computation | Reference Data From Materials Project: {formula:NaNd3Ti2(SbO7)2,spaceGroup:P2/c,id:mp-40484} |
| RD_950078557800_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(CoO4)3,spaceGroup:P-1,id:mp-774071} |
| RD_950119300432_000 | computation | Reference Data From Materials Project: {formula:CsCOF3,spaceGroup:P2_1/c,id:mp-14734} |
| RD_950125069547_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu(BrO)2,spaceGroup:I4/mmm,id:mp-546898} |
| RD_950138402999_000 | computation | Reference Data From Materials Project: {formula:Mn19Fe17O48,spaceGroup:C2/m,id:mp-706492} |
| RD_950155899660_000 | computation | Reference Data From Materials Project: {formula:Ba3La2Cl12,spaceGroup:C2/c,id:mp-771944} |
| RD_950158666404_000 | computation | Reference Data From Materials Project: {formula:Li10Ti3Co3(NiO8)2,spaceGroup:P1,id:mp-774315} |
| RD_950159640083_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/c,id:mp-767867} |
| RD_950172141185_000 | computation | MnSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_950216925114_000 | computation | Reference Data From Materials Project: {formula:Ta2Co4O9,spaceGroup:P-3c1,id:mp-863916} |
| RD_950245843689_000 | computation | Reference Data From Materials Project: {formula:Cu3Pt,spaceGroup:Pm-3m,id:mp-12086} |
| RD_950256720660_000 | computation | Reference Data From Materials Project: {formula:CaCeMg2,spaceGroup:Fm-3m,id:mp-862907} |
| RD_950259173399_000 | computation | Reference Data From Materials Project: {formula:Na2Cd(SiO3)2,spaceGroup:Pnm2_1,id:mp-555363} |
| RD_950277371314_000 | computation | Reference Data From Materials Project: {formula:Sb2Ir,spaceGroup:P2_1/c,id:mp-1247} |
| RD_950277441299_000 | computation | Reference Data From Materials Project: {formula:Li3In,spaceGroup:Fm-3m,id:mp-867226} |
| RD_950286835926_000 | computation | Reference Data From Materials Project: {formula:V3Co,spaceGroup:Pm-3n,id:mp-1585} |
| RD_950288456673_000 | computation | Reference Data From Materials Project: {formula:Pu2O3,spaceGroup:Pn-3m,id:mp-33216} |
| RD_950288755738_000 | computation | Reference Data From Materials Project: {formula:LiFe3SiPO8,spaceGroup:Pc,id:mp-743761} |
| RD_950288804336_000 | computation | Reference Data From Materials Project: {formula:Na4Zr2(SiO4)3,spaceGroup:R-3c,id:mp-6150} |
| RD_950294095547_000 | computation | Reference Data From Materials Project: {formula:BaLu2O4,spaceGroup:Cmcm,id:mp-780535} |
| RD_950315900901_000 | computation | Reference Data From Materials Project: {formula:KTiO3,spaceGroup:P4mm,id:mp-760376} |
| RD_950324235631_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-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_950324665717_000 | computation | Reference Data From Materials Project: {formula:LiTiMn3O8,spaceGroup:P-1,id:mp-763664} |
| RD_950348828945_000 | computation | Reference Data From Materials Project: {formula:H18SO12,spaceGroup:Cc,id:mp-31373} |
| RD_950360724136_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-772602} |
| RD_950384165544_000 | computation | Reference Data From Materials Project: {formula:Fe3SiP5O19,spaceGroup:P6_3,id:mp-578775} |
| RD_950385716726_000 | computation | AlPt in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_950390293699_000 | computation | Reference Data From Materials Project: {formula:LiMgCr3Se2(SO6)4,spaceGroup:P1,id:mp-769552} |
| RD_950397114300_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3(SbO5)2,spaceGroup:P-1,id:mp-771104} |
| RD_950397726567_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_950401730619_000 | computation | Reference Data From Materials Project: {formula:AcSbAu2,spaceGroup:Fm-3m,id:mp-862894} |
| RD_950413827407_000 | computation | Reference Data From Materials Project: {formula:Li10Fe3Ni7O20,spaceGroup:P2/m,id:mp-771052} |
| RD_950434004863_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_226478844054_000 and ClusterEnergyAndForces_5atom_Si__TE_226478844054_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_950445154969_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(PO4)3,spaceGroup:C2/c,id:mp-759734} |
| RD_950500080966_000 | computation | Reference Data From Materials Project: {formula:SbSe9Cl7,spaceGroup:P2_1/c,id:mp-504937} |
| RD_950516376745_000 | computation | Reference Data From Materials Project: {formula:AsSeBr,spaceGroup:F-43m,id:mp-631257} |
| RD_950550718038_000 | computation | Reference Data From Materials Project: {formula:KTe2F9,spaceGroup:P-1,id:mp-29144} |
| RD_950581955772_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2/c,id:mp-554185} |
| RD_950582017577_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnGe,spaceGroup:Fm-3m,id:mp-862742} |
| RD_950592406344_000 | computation | Reference Data From Materials Project: {formula:Sr(BrO3)2,spaceGroup:Cc,id:mp-504910} |
| RD_950599831352_000 | computation | Reference Data From Materials Project: {formula:KLaSi(CN2)4,spaceGroup:P22_12_1,id:mp-567129} |
| RD_950603414629_000 | computation | Reference Data From Materials Project: {formula:TmMgCd2,spaceGroup:Fm-3m,id:mp-865227} |
| RD_950626195850_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_469574773436_000 and ClusterEnergyAndForces_3atom_Si__TE_469574773436_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_950629499496_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:P2_1/c,id:mp-780782} |
| RD_950636772197_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_194_cg_f (beta-Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_950644273227_000 | computation | Reference Data From Materials Project: {formula:LaSiAs3,spaceGroup:Pcab,id:mp-648984} |
| RD_950662339024_000 | computation | Reference Data From Materials Project: {formula:Li2TiVO5,spaceGroup:P4/nmm,id:mp-770760} |
| RD_950672444021_000 | computation | Reference Data From Materials Project: {formula:CaUO4,spaceGroup:C2/m,id:mp-632927} |
| RD_950675262019_000 | computation | Reference Data From Materials Project: {formula:Dy7(TeIr)2,spaceGroup:Imm2,id:mp-567598} |
| RD_950679428611_000 | computation | AlN 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_950682514985_000 | computation | Reference Data From Materials Project: {formula:Ti2ReIr,spaceGroup:Fm-3m,id:mp-865717} |
| RD_950694616963_000 | computation | CoTi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_950721758851_000 | computation | Reference Data From Materials Project: {formula:HoCu,spaceGroup:Pm-3m,id:mp-1971} |
| RD_950723871406_000 | computation | Reference Data From Materials Project: {formula:EuIn2Ni,spaceGroup:Cmcm,id:mp-19997} |
| RD_950734766568_000 | computation | Reference Data From Materials Project: {formula:PrTe,spaceGroup:Fm-3m,id:mp-2532} |
| RD_950741110474_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P-1,id:mp-762012} |
| RD_950741788432_000 | computation | Reference Data From Materials Project: {formula:Li2CoSn3(PO4)6,spaceGroup:R3,id:mp-770199} |
| RD_950745884910_000 | computation | Reference Data From Materials Project: {formula:Li2VFeP2(O4F)2,spaceGroup:P1,id:mp-764494} |
| RD_950747279554_000 | computation | Reference Data From Materials Project: {formula:CaCo(SiO3)2,spaceGroup:C2/c,id:mp-18894} |
| RD_950754683755_000 | computation | Reference Data From Materials Project: {formula:Ta9VO25,spaceGroup:I-4,id:mp-32406} |
| RD_950763943344_000 | computation | Reference Data From Materials Project: {formula:Li10BrN3,spaceGroup:P-6m2,id:mp-28989} |
| RD_950767753533_000 | computation | Reference Data From Materials Project: {formula:CaMn7O8,spaceGroup:C2/m,id:mp-767029} |
| RD_950781958841_000 | computation | Reference Data From Materials Project: {formula:Li3MnAl2O6,spaceGroup:P-1,id:mp-772241} |
| RD_950782241687_000 | computation | Reference Data From Materials Project: {formula:ZrTcCl,spaceGroup:F-43m,id:mp-631405} |
| RD_950801884173_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo15Se17,spaceGroup:P6_3/m,id:mp-583278} |
| RD_950810046578_000 | computation | Reference Data From Materials Project: {formula:Ca2FeClO3,spaceGroup:P4/nmm,id:mp-630511} |
| RD_950849988023_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:P1,id:mp-626315} |
| RD_950872426938_000 | computation | Reference Data From Materials Project: {formula:Cu10Sb3,spaceGroup:P6_3/m,id:mp-2004} |
| RD_950875971324_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779837} |
| RD_950878784434_000 | computation | Reference Data From Materials Project: {formula:Sm(SbTe2)2,spaceGroup:I-42d,id:mp-35197} |
| RD_950890499174_000 | computation | Reference Data From Materials Project: {formula:Ho,spaceGroup:Im-3m,id:mp-7236} |
| RD_950895223944_000 | computation | Reference Data From Materials Project: {formula:Ba2FeMoO6,spaceGroup:Fm-3m,id:mp-18995} |
| RD_950918354248_000 | computation | Reference Data From Materials Project: {formula:SrClF,spaceGroup:P4/nmm,id:mp-22957} |
| RD_950931479689_000 | computation | Reference Data From Materials Project: {formula:Li2AgBi,spaceGroup:F-43m,id:mp-569333} |
| RD_950952285192_000 | computation | Reference Data From Materials Project: {formula:Na3GaSe3,spaceGroup:P2_1/c,id:mp-17148} |
| RD_950952692975_000 | computation | Reference Data From Materials Project: {formula:Sr2FeO3F,spaceGroup:P4/nmm,id:mp-19293} |
| RD_950998593441_000 | computation | Reference Data From Materials Project: {formula:LaAgGe,spaceGroup:P6_3mc,id:mp-20568} |
| RD_951006698289_000 | computation | Reference Data From Materials Project: {formula:AlH18C3(N3F2)3,spaceGroup:Pa3,id:mp-24554} |
| RD_951012091371_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764122} |
| RD_951022206757_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_951022296478_000 | computation | Reference Data From Materials Project: {formula:Er2Co17,spaceGroup:P6_3/mmc,id:mp-2531} |
| RD_951036391727_000 | computation | Reference Data From Materials Project: {formula:PrS,spaceGroup:Fm-3m,id:mp-2495} |
| RD_951054467193_000 | computation | Reference Data From Materials Project: {formula:KSnPCO7,spaceGroup:P2_1,id:mp-772809} |
| RD_951055222889_000 | computation | Reference Data From Materials Project: {formula:AcAgTe2,spaceGroup:Fm-3m,id:mp-867311} |
| RD_951072445031_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_951090282657_000 | computation | Reference Data From Materials Project: {formula:U3Cu2Se7,spaceGroup:P6_3,id:mp-541587} |
| RD_951094101596_000 | computation | Reference Data From Materials Project: {formula:BaLi2SiO4,spaceGroup:P6_3cm,id:mp-558310} |
| RD_951094441489_000 | computation | Reference Data From Materials Project: {formula:TbGa3,spaceGroup:Pm-3m,id:mp-11418} |
| RD_951098060671_000 | computation | Reference Data From Materials Project: {formula:UO2,spaceGroup:Fm-3m,id:mp-1597} |
| RD_951099612191_000 | computation | Reference Data From Materials Project: {formula:Tl2SnF6,spaceGroup:P-3m1,id:mp-10401} |
| RD_951110738198_000 | computation | Reference Data From Materials Project: {formula:TiCo2Si,spaceGroup:Fm-3m,id:mp-3657} |
| RD_951118233124_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_413281952688_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_413281952688_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_951118662747_000 | computation | Reference Data From Materials Project: {formula:MgScGa,spaceGroup:F-43m,id:mp-961665} |
| RD_951122762768_000 | computation | Reference Data From Materials Project: {formula:LuNbO4,spaceGroup:P2/c,id:mp-754614} |
| RD_951139443995_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_658556152441_000 and ClusterEnergyAndForces_5atom_Si__TE_658556152441_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_951141475793_000 | computation | Reference Data From Materials Project: {formula:Li24Mn7Cr5O36,spaceGroup:P1,id:mp-770250} |
| RD_951165935553_000 | computation | Reference Data From Materials Project: {formula:KNaZr2Be(PO4)4,spaceGroup:P1,id:mp-684950} |
| RD_951178796973_000 | computation | Reference Data From Materials Project: {formula:Th2Ru6C5,spaceGroup:P4/mbm,id:mp-5439} |
| RD_951217600769_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_951217877090_000 | computation | Reference Data From Materials Project: {formula:Ce4B2N5,spaceGroup:C2/m,id:mp-31017} |
| RD_951217901297_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_951227604681_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:Fd-3m,id:mp-5670} |
| RD_951234433971_000 | computation | Reference Data From Materials Project: {formula:H3SNO4,spaceGroup:P2_1/c,id:mp-720765} |
| RD_951235286312_000 | computation | Reference Data From Materials Project: {formula:CdHgC4(SeN)4,spaceGroup:I-4,id:mp-542943} |
| RD_951261183588_000 | computation | Reference Data From Materials Project: {formula:Tl3Ga9S13O2,spaceGroup:P-6,id:mp-556717} |
| RD_951282031919_000 | computation | Reference Data From Materials Project: {formula:SmP,spaceGroup:Fm-3m,id:mp-710} |
| RD_951309886280_000 | computation | Reference Data From Materials Project: {formula:Li2Zr2O5,spaceGroup:C2/c,id:mp-756406} |
| RD_951312434467_000 | computation | Reference Data From Materials Project: {formula:Ho5Ga3,spaceGroup:P6_3/mcm,id:mp-570816} |
| RD_951318188158_000 | computation | Reference Data From Materials Project: {formula:NaMo6Cl13,spaceGroup:P-1,id:mp-540993} |
| RD_951326559827_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P-1,id:mp-767464} |
| RD_951326885276_000 | computation | Reference Data From Materials Project: {formula:Co21(B3W)2,spaceGroup:Fm-3m,id:mp-672221} |
| RD_951336711293_000 | computation | Reference Data From Materials Project: {formula:LiTi4O8,spaceGroup:P1,id:mp-867613} |
| RD_951337724031_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:P1,id:mp-851278} |
| RD_951344925975_000 | computation | Reference Data From Materials Project: {formula:K2CoH2(SeO5)2,spaceGroup:P-1,id:mp-690515} |
| RD_951349617011_000 | computation | CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_951357854885_000 | computation | Reference Data From Materials Project: {formula:SnHg2(SBr)2,spaceGroup:P2_1/c,id:mp-622273} |
| RD_951359601134_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_951384208399_000 | computation | Reference Data From Materials Project: {formula:PrAl,spaceGroup:Cmcm,id:mp-568417} |
| RD_951396953195_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:C2/c,id:mp-778250} |
| RD_951397468780_000 | computation | Reference Data From Materials Project: {formula:Nd2Pt2O7,spaceGroup:Fd-3m,id:mp-9765} |
| RD_951407745401_000 | computation | Reference Data From Materials Project: {formula:U(SiRu)2,spaceGroup:I4/mmm,id:mp-3388} |
| RD_951410754555_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_951423028858_000 | computation | Reference Data From Materials Project: {formula:Li4FeTe2WO12,spaceGroup:P1,id:mp-775176} |
| RD_951424566630_000 | computation | Reference Data From Materials Project: {formula:Ce3SiAgSe7,spaceGroup:P6_3,id:mp-18071} |
| RD_951457394364_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)3,spaceGroup:P2_12_12_1,id:mp-763401} |
| RD_951461445196_000 | computation | Reference Data From Materials Project: {formula:Ti4Bi2O11,spaceGroup:C2/c,id:mp-559317} |
| RD_951499774745_000 | computation | Reference Data From Materials Project: {formula:HfSe3,spaceGroup:P2_1/m,id:mp-15622} |
| RD_951507464793_000 | computation | Reference Data From Materials Project: {formula:Rb2Na4Co2O5,spaceGroup:P4_2/mnm,id:mp-504964} |
| RD_951509421432_000 | computation | Reference Data From Materials Project: {formula:CsMgP(H6O5)2,spaceGroup:F-43m,id:mp-761178} |
| RD_951518454841_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_951536055464_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:P-6,id:mp-760536} |
| RD_951545633813_000 | computation | Reference Data From Materials Project: {formula:Gd3NbO7,spaceGroup:Pnma,id:mp-771816} |
| RD_951566374747_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_951575130576_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_951577532986_000 | computation | Reference Data From Materials Project: {formula:RbCO3,spaceGroup:P2_1/c,id:mp-31271} |
| RD_951577783217_000 | computation | Reference Data From Materials Project: {formula:In(Mo3Se4)2,spaceGroup:R-3,id:mp-20511} |
| RD_951580295548_000 | computation | Reference Data From Materials Project: {formula:Hg3(SeCl)2,spaceGroup:I2_13,id:mp-27851} |
| RD_951659866252_000 | computation | Reference Data From Materials Project: {formula:Cu8O,spaceGroup:Cmmm,id:mp-31217} |
| RD_951663151252_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Mn4CoO18,spaceGroup:Pmcb,id:mp-775678} |
| RD_951663230120_000 | computation | Reference Data From Materials Project: {formula:MnAlNi2,spaceGroup:Fm-3m,id:mp-4922} |
| RD_951678035097_000 | computation | Reference Data From Materials Project: {formula:Li3Ag,spaceGroup:Fm-3m,id:mp-865875} |
| RD_951684153173_000 | computation | Reference Data From Materials Project: {formula:Ba8LiNb7O24,spaceGroup:P3m1,id:mp-773072} |
| RD_951701263054_000 | computation | Reference Data From Materials Project: {formula:FeP2,spaceGroup:Pmnn,id:mp-20027} |
| RD_951710120641_000 | computation | Reference Data From Materials Project: {formula:TbInPt,spaceGroup:P-62m,id:mp-567413} |
| RD_951728766825_000 | computation | Reference Data From Materials Project: {formula:SnHg6(As2Br3)2,spaceGroup:P2_13,id:mp-567185} |
| RD_951740703257_000 | computation | Reference Data From Materials Project: {formula:Mg(B2O5)3,spaceGroup:Pbca,id:mp-868019} |
| RD_951777420315_000 | computation | Reference Data From Materials Project: {formula:TbH12S2NO12,spaceGroup:P2_1/c,id:mp-733998} |
| RD_951803068768_000 | computation | Reference Data From Materials Project: {formula:LiNiN,spaceGroup:P-6m2,id:mp-29719} |
| RD_951806796646_000 | computation | Reference Data From Materials Project: {formula:BeP2,spaceGroup:C2/c,id:mp-27148} |
| RD_951819294853_000 | computation | ClRb 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_951822201783_000 | computation | Reference Data From Materials Project: {formula:Na4Co2C4SO16,spaceGroup:F222,id:mp-771839} |
| RD_951827428415_000 | computation | Reference Data From Materials Project: {formula:Na3CuO2,spaceGroup:P2_12_12_1,id:mp-778612} |
| RD_951830257325_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:Cm,id:mp-766325} |
| RD_951854456783_000 | computation | Reference Data From Materials Project: {formula:Li2P2WO8,spaceGroup:P-3,id:mp-762289} |
| RD_951862548080_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ru, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8639) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_951869196412_000 | computation | Reference Data From Materials Project: {formula:Li2V3FeO8,spaceGroup:R3m,id:mp-773994} |
| RD_951875274715_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:Cc,id:mp-767641} |
| RD_951886314652_000 | computation | Reference Data From Materials Project: {formula:PH2NF2,spaceGroup:P2_1/c,id:mp-752833} |
| RD_951893797812_000 | computation | Reference Data From Materials Project: {formula:K3NdSi2O7,spaceGroup:P6_3/mcm,id:mp-8614} |
| RD_951898640816_000 | computation | Reference Data From Materials Project: {formula:LiY2Ti2S2O5,spaceGroup:Immm,id:mp-644527} |
| RD_951919423081_000 | computation | Reference Data From Materials Project: {formula:PaSiTc2,spaceGroup:Fm-3m,id:mp-862814} |
| RD_951951289397_000 | computation | Reference Data From Materials Project: {formula:Mn4(PO4)3,spaceGroup:Pmnn,id:mp-540522} |
| RD_951956294422_000 | computation | Reference Data From Materials Project: {formula:Ba3SrI8,spaceGroup:I4/mmm,id:mp-756235} |
| RD_951971141988_000 | computation | Reference Data From Materials Project: {formula:Tb2BaNiO5,spaceGroup:Immm,id:mp-19312} |
| RD_951975442568_000 | computation | Reference Data From Materials Project: {formula:Yb2SbAu,spaceGroup:Fm-3m,id:mp-864783} |
| RD_951975767510_000 | computation | Reference Data From Materials Project: {formula:K2DyPCO7,spaceGroup:P2_1/m,id:mp-756470} |
| RD_951982747979_000 | computation | Reference Data From Materials Project: {formula:YbBa2SbO6,spaceGroup:Fm-3m,id:mp-14223} |
| RD_952006254356_000 | computation | Reference Data From Materials Project: {formula:BiPO4,spaceGroup:P2_1/m,id:mp-558798} |
| RD_952008026948_000 | computation | Reference Data From Materials Project: {formula:YSeO3F,spaceGroup:P2_1/c,id:mp-556169} |
| RD_952020215652_000 | computation | Reference Data From Materials Project: {formula:PmGaCu2,spaceGroup:Fm-3m,id:mp-862906} |
| RD_952036603384_000 | computation | Reference Data From Materials Project: {formula:K2Cd2O3,spaceGroup:P2_1/c,id:mp-7534} |
| RD_952046240365_000 | computation | Reference Data From Materials Project: {formula:Li7Mn5O12,spaceGroup:C2/m,id:mp-764764} |
| RD_952070240849_000 | computation | Reference Data From Materials Project: {formula:TaSb2,spaceGroup:C2/m,id:mp-11697} |
| RD_952083979095_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_952088679139_000 | computation | Reference Data From Materials Project: {formula:Yb(NdS2)2,spaceGroup:I-42d,id:mp-675244} |
| RD_952094262614_000 | computation | Reference Data From Materials Project: {formula:InAuO2,spaceGroup:P6_3/mmc,id:mp-19723} |
| RD_952104720285_000 | computation | Reference Data From Materials Project: {formula:Fe12O13,spaceGroup:R-3,id:mp-764326} |
| RD_952105763091_000 | computation | Reference Data From Materials Project: {formula:ZrH12C2(NF)6,spaceGroup:P-1,id:mp-707343} |
| RD_952107097020_000 | computation | Reference Data From Materials Project: {formula:CsH24Ru(SO10)2,spaceGroup:Pa3,id:mp-707854} |
| RD_952110755922_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764586} |
| RD_952111379478_000 | computation | Reference Data From Materials Project: {formula:CeRu2,spaceGroup:Fd-3m,id:mp-607} |
| RD_952134902346_000 | computation | Reference Data From Materials Project: {formula:Sr4Zn3F14,spaceGroup:P-62m,id:mp-28802} |
| RD_952136133907_000 | computation | Reference Data From Materials Project: {formula:Mn3InC,spaceGroup:Pm-3m,id:mp-21058} |
| RD_952150600029_000 | computation | Ta in AFLOW crystal prototype A_tP30_113_c3e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_952169957437_000 | computation | Reference Data From Materials Project: {formula:P2Pb3O8,spaceGroup:C2/c,id:mp-542152} |
| RD_952195287154_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:F-43m,id:mp-10695} |
| RD_952201334213_000 | computation | Reference Data From Materials Project: {formula:SmDyMg2,spaceGroup:Fm-3m,id:mp-867159} |
| RD_952224147924_000 | computation | Reference Data From Materials Project: {formula:LaInAu,spaceGroup:P-62m,id:mp-21438} |
| RD_952224151025_000 | computation | Reference Data From Materials Project: {formula:Ca(BS2)2,spaceGroup:Pa3,id:mp-30958} |
| RD_952229406114_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:P2_1/c,id:mp-4180} |
| RD_952230162149_000 | computation | Reference Data From Materials Project: {formula:TiRe,spaceGroup:Pm-3m,id:mp-2179} |
| RD_952235192707_000 | computation | Reference Data From Materials Project: {formula:CaNi4B,spaceGroup:P6/mmm,id:mp-8307} |
| RD_952252474992_000 | computation | Reference Data From Materials Project: {formula:NaHS,spaceGroup:P2_1/m,id:mp-634657} |
| RD_952289435367_000 | computation | Reference Data From Materials Project: {formula:Ba2Ce3Si3O12F,spaceGroup:P6_3,id:mp-42307} |
| RD_952301598296_000 | computation | Reference Data From Materials Project: {formula:Li32Ti3Cr13O48,spaceGroup:P1,id:mp-777910} |
| RD_952310987776_000 | computation | Reference Data From Materials Project: {formula:SiP2O7,spaceGroup:P2_1/c,id:mp-4769} |
| RD_952336619911_000 | computation | Reference Data From Materials Project: {formula:Tm2Zr2O7,spaceGroup:Fd-3m,id:mp-753905} |
| RD_952389245960_000 | computation | Reference Data From Materials Project: {formula:Ca2F,spaceGroup:Cm,id:mp-684949} |
| RD_952397896327_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P1,id:mp-849601} |
| RD_952405416426_000 | computation | Reference Data From Materials Project: {formula:Li6Te2O9,spaceGroup:P-1,id:mp-772980} |
| RD_952413233915_000 | computation | Reference Data From Materials Project: {formula:Sm2Zr2O7,spaceGroup:P2_1/c,id:mp-771253} |
| RD_952413570251_000 | computation | Reference Data From Materials Project: {formula:BH5CSN2,spaceGroup:Pnma,id:mp-706606} |
| RD_952414251020_000 | computation | Reference Data From Materials Project: {formula:Li3Co4WO8,spaceGroup:C2/m,id:mp-782684} |
| RD_952421154353_000 | computation | Reference Data From Materials Project: {formula:SmAgPb,spaceGroup:P6_3mc,id:mp-570855} |
| RD_952423729732_000 | computation | Reference Data From Materials Project: {formula:SrCrO4,spaceGroup:P2_1/c,id:mp-603959} |
| RD_952442239999_000 | computation | Reference Data From Materials Project: {formula:Li8FeNi9O20,spaceGroup:P-1,id:mp-762882} |
| RD_952448012809_000 | computation | Reference Data From Materials Project: {formula:Fe5Te(PO4)6,spaceGroup:R3,id:mp-771352} |
| RD_952455896723_000 | computation | Reference Data From Materials Project: {formula:Mn2GeO4,spaceGroup:Pmcb,id:mp-25032} |
| RD_952481892386_000 | computation | Reference Data From Materials Project: {formula:Zr3(SiCu2)2,spaceGroup:P-62m,id:mp-7930} |
| RD_952484346762_000 | computation | Reference Data From Materials Project: {formula:SrMg2,spaceGroup:P6_3/mmc,id:mp-2572} |
| RD_952489332585_000 | computation | Reference Data From Materials Project: {formula:Pu3Pb,spaceGroup:Pm-3m,id:mp-20262} |
| RD_952489460783_000 | computation | Reference Data From Materials Project: {formula:Rb2Si2O5,spaceGroup:C2/c,id:mp-28971} |
| RD_952490819710_000 | computation | Reference Data From Materials Project: {formula:KAlO2,spaceGroup:P4_12_12,id:mp-12807} |
| RD_952492181846_000 | computation | Reference Data From Materials Project: {formula:Na2NiCSO7,spaceGroup:P2_1/m,id:mp-770108} |
| RD_952502113171_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Cm,id:mp-549207} |
| RD_952509614227_000 | computation | Reference Data From Materials Project: {formula:YSi2,spaceGroup:I4_1/amd,id:mp-12769} |
| RD_952515831100_000 | computation | Reference Data From Materials Project: {formula:SbIrS,spaceGroup:P2_13,id:mp-8630} |
| RD_952520862449_000 | computation | Reference Data From Materials Project: {formula:Y(MnSi)2,spaceGroup:I4/mmm,id:mp-3854} |
| RD_952528179351_000 | computation | Reference Data From Materials Project: {formula:CuWO3F2,spaceGroup:P2_1/m,id:mp-565766} |
| RD_952537383075_000 | computation | Reference Data From Materials Project: {formula:Nd3GaC,spaceGroup:Pm-3m,id:mp-10280} |
| RD_952546223206_000 | computation | Reference Data From Materials Project: {formula:NaCa5ScZn5(SiO3)12,spaceGroup:C2,id:mp-705485} |
| RD_952551253448_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnO2,spaceGroup:P2_1/c,id:mp-504601} |
| RD_952560901248_000 | computation | Reference Data From Materials Project: {formula:Na2Sc2P4H12C4O13,spaceGroup:P4_2/n,id:mp-709352} |
| RD_952569599161_000 | computation | Reference Data From Materials Project: {formula:Yb2MnS4,spaceGroup:I-42d,id:mp-675252} |
| RD_952571408175_000 | computation | Reference Data From Materials Project: {formula:YInPt,spaceGroup:P-62m,id:mp-19740} |
| RD_952585389568_000 | computation | Reference Data From Materials Project: {formula:Zr6Co23,spaceGroup:Fm-3m,id:mp-30569} |
| RD_952601362550_000 | computation | Reference Data From Materials Project: {formula:LiCuF4,spaceGroup:Pbcn,id:mp-753273} |
| RD_952623075112_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_952644059424_000 | computation | Reference Data From Materials Project: {formula:BaNb2O6,spaceGroup:P2_1/c,id:mp-28150} |
| RD_952719711761_000 | computation | Reference Data From Materials Project: {formula:MnH2SeO5,spaceGroup:C2/c,id:mp-643412} |
| RD_952724106797_000 | computation | Reference Data From Materials Project: {formula:La(HO)3,spaceGroup:P1,id:mp-625788} |
| RD_952725408431_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_952731583448_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3(NiO5)2,spaceGroup:P1,id:mp-762764} |
| RD_952779039592_000 | computation | Reference Data From Materials Project: {formula:UHg2,spaceGroup:P6/mmm,id:mp-1754} |
| RD_952792403418_000 | computation | Reference Data From Materials Project: {formula:CeBN2,spaceGroup:P-1,id:mp-29595} |
| RD_952792801852_000 | computation | Reference Data From Materials Project: {formula:GdRh2,spaceGroup:Fd-3m,id:mp-20084} |
| RD_952793406892_000 | computation | Reference Data From Materials Project: {formula:Sm3SnC,spaceGroup:Pm-3m,id:mp-10718} |
| RD_952800141905_000 | computation | Reference Data From Materials Project: {formula:SrV6O15,spaceGroup:P2_1/c,id:mp-19664} |
| RD_952837821121_000 | computation | Reference Data From Materials Project: {formula:Si3Cl8,spaceGroup:F-43c,id:mp-27189} |
| RD_952851403736_000 | computation | Reference Data From Materials Project: {formula:ZrCuHg2,spaceGroup:F-43m,id:mp-30583} |
| RD_952887841147_000 | computation | Reference Data From Materials Project: {formula:N2O5,spaceGroup:P6_3/mmc,id:mp-504769} |
| RD_952909177397_000 | computation | Reference Data From Materials Project: {formula:K2VAgS4,spaceGroup:Fddd,id:mp-8900} |
| RD_952915501802_000 | computation | Reference Data From Materials Project: {formula:Mn(H2N)2,spaceGroup:I4_1/acd,id:mp-703486} |
| RD_952917209804_000 | computation | Reference Data From Materials Project: {formula:Na3NbAs2O9,spaceGroup:P2_1/c,id:mp-565593} |
| RD_952922959997_000 | computation | Reference Data From Materials Project: {formula:KAg3S2,spaceGroup:Fd-3m,id:mp-18577} |
| RD_952943530502_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V5O16,spaceGroup:P1,id:mp-773187} |
| RD_952952336368_000 | computation | Reference Data From Materials Project: {formula:Li5Mg,spaceGroup:P-62m,id:mp-865604} |
| RD_952952798302_000 | computation | Reference Data From Materials Project: {formula:TaSnRu2,spaceGroup:Fm-3m,id:mp-867475} |
| RD_952955954334_000 | computation | Reference Data From Materials Project: {formula:BaLiBO3,spaceGroup:P2_1/c,id:mp-6499} |
| RD_953001953205_000 | computation | Reference Data From Materials Project: {formula:Ba3WO6,spaceGroup:Fm-3m,id:mp-25172} |
| RD_953046160777_000 | computation | Reference Data From Materials Project: {formula:Li8CrS6,spaceGroup:P6_3cm,id:mp-753974} |
| RD_953051395773_000 | computation | Reference Data From Materials Project: {formula:Ca6MnN5,spaceGroup:P6_3/mcm,id:mp-17577} |
| RD_953083495493_000 | computation | Reference Data From Materials Project: {formula:RbLiNd2(MoO4)4,spaceGroup:C2/c,id:mp-630867} |
| RD_953089520111_000 | computation | CaSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_953096197089_000 | computation | Reference Data From Materials Project: {formula:RbH3(SeO3)2,spaceGroup:P2_12_12_1,id:mp-24022} |
| RD_953099288001_000 | computation | Reference Data From Materials Project: {formula:RbS,spaceGroup:Immm,id:mp-558071} |
| RD_953117104872_000 | computation | Reference Data From Materials Project: {formula:Yb5Ag3,spaceGroup:I4/mcm,id:mp-571212} |
| RD_953137488137_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-777663} |
| RD_953142261231_000 | computation | Reference Data From Materials Project: {formula:Ba2LuSbO6,spaceGroup:Fm-3m,id:mp-647903} |
| RD_953160915281_000 | computation | Reference Data From Materials Project: {formula:NaCoCSO7,spaceGroup:P2_1,id:mp-773215} |
| RD_953165671025_000 | computation | Reference Data From Materials Project: {formula:K3Nb3Si2O13,spaceGroup:P-62c,id:mp-559346} |
| RD_953175171944_000 | computation | Reference Data From Materials Project: {formula:Ca3Mn2O7,spaceGroup:Cmcm,id:mp-19610} |
| RD_953191147482_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3FeO8,spaceGroup:R-3m,id:mp-765502} |
| RD_953219432207_000 | computation | Reference Data From Materials Project: {formula:LiTaGeO5,spaceGroup:P2_1/c,id:mp-560104} |
| RD_953221353266_000 | computation | Reference Data From Materials Project: {formula:La4MgCo,spaceGroup:F-43m,id:mp-569582} |
| RD_953222684842_000 | computation | Reference Data From Materials Project: {formula:PrSi2Mo2C,spaceGroup:P4/mmm,id:mp-21891} |
| RD_953242062713_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_953302689232_000 | computation | Reference Data From Materials Project: {formula:Ba2MgUO6,spaceGroup:Fm-3m,id:mp-13811} |
| RD_953306725225_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_829321833247_000 and ClusterEnergyAndForces_6atom_Si__TE_829321833247_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_953322853591_000 | computation | OV 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_953324286152_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Fdd2,id:mp-25885} |
| RD_953355351288_000 | computation | Reference Data From Materials Project: {formula:Na3Y(BO3)2,spaceGroup:P2_1/c,id:mp-556039} |
| RD_953363232795_000 | computation | Reference Data From Materials Project: {formula:LaFeO3,spaceGroup:P2_1nm,id:mp-605340} |
| RD_953383756689_000 | computation | ClNa 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_953400585364_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe2Ni3O16,spaceGroup:P1,id:mp-763223} |
| RD_953424456898_000 | computation | Reference Data From Materials Project: {formula:EuBa6(ClF6)2,spaceGroup:P-6,id:mp-556702} |
| RD_953428979549_000 | computation | Reference Data From Materials Project: {formula:GaN,spaceGroup:F-43m,id:mp-830} |
| RD_953432320269_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571037} |
| RD_953446670870_000 | computation | Reference Data From Materials Project: {formula:Na3Pr5Cl18,spaceGroup:P-6,id:mp-676095} |
| RD_953447793954_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2(PO4)3,spaceGroup:P2_1/c,id:mp-853271} |
| RD_953476205528_000 | computation | Reference Data From Materials Project: {formula:LiAlB2O5,spaceGroup:C2/c,id:mp-557104} |
| RD_953481024086_000 | computation | Reference Data From Materials Project: {formula:CsAgSb4S7,spaceGroup:C2/c,id:mp-554408} |
| RD_953487994517_000 | computation | Reference Data From Materials Project: {formula:Ca4Ta2O9,spaceGroup:P-3c1,id:mp-769307} |
| RD_953500389394_000 | computation | Reference Data From Materials Project: {formula:BaNiO3,spaceGroup:P6_3/mmc,id:mp-19138} |
| RD_953535114085_000 | computation | Reference Data From Materials Project: {formula:NbTe4Ir,spaceGroup:Pmn2_1,id:mp-505164} |
| RD_953554448210_000 | computation | Reference Data From Materials Project: {formula:Ti2SnC,spaceGroup:P6_3/mmc,id:mp-3871} |
| RD_953571778299_000 | computation | Reference Data From Materials Project: {formula:Na2Co5Mo4(ClO4)4,spaceGroup:C2/m,id:mp-699543} |
| RD_953579239388_000 | computation | Reference Data From Materials Project: {formula:Li2HN,spaceGroup:Imcm,id:mp-699284} |
| RD_953622024221_000 | computation | Reference Data From Materials Project: {formula:Fe7C3,spaceGroup:P6_3mc,id:mp-18257} |
| RD_953624870766_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P2_1/c,id:mp-780422} |
| RD_953631845779_000 | computation | Reference Data From Materials Project: {formula:Zn2Ge3O8,spaceGroup:P4_332,id:mp-27843} |
| RD_953640774203_000 | computation | Reference Data From Materials Project: {formula:KI,spaceGroup:Pm-3m,id:mp-22901} |
| RD_953643806337_000 | computation | OV in AFLOW crystal prototype A5B3_mP32_13_ef4g_ab2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_953650415837_000 | computation | Reference Data From Materials Project: {formula:LiYSiO4,spaceGroup:P2_1/c,id:mp-558941} |
| RD_953656453452_000 | computation | Reference Data From Materials Project: {formula:Ge3Pt2,spaceGroup:Pmcn,id:mp-542587} |
| RD_953661588087_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (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_953665864885_000 | computation | Reference Data From Materials Project: {formula:U2Al3Os,spaceGroup:P6_3/mmc,id:mp-10900} |
| RD_953673973065_000 | computation | Reference Data From Materials Project: {formula:CrFe5(PO4)6,spaceGroup:R3,id:mp-771182} |
| RD_953718409939_000 | computation | Reference Data From Materials Project: {formula:KCaP3(HO2)6,spaceGroup:P2_1/c,id:mp-733862} |
| RD_953727825670_000 | computation | PdY in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_953761916097_000 | computation | Reference Data From Materials Project: {formula:Rb2CoF6,spaceGroup:Fm-3m,id:mp-561078} |
| RD_953797054908_000 | computation | Reference Data From Materials Project: {formula:CoF3,spaceGroup:R-3c,id:mp-561038} |
| RD_953805782371_000 | computation | Reference Data From Materials Project: {formula:SmH3,spaceGroup:Fm-3m,id:mp-867857} |
| RD_953830094312_000 | computation | Reference Data From Materials Project: {formula:Sr2Sb,spaceGroup:I4/mmm,id:mp-15624} |
| RD_953830283145_000 | computation | Reference Data From Materials Project: {formula:Sb4IrC5ClO5F22,spaceGroup:P2_1,id:mp-555612} |
| RD_953832316893_000 | computation | Reference Data From Materials Project: {formula:Cr3Co5O16,spaceGroup:Cm,id:mp-771924} |
| RD_953839379290_000 | computation | Reference Data From Materials Project: {formula:Mn(AsO3)2,spaceGroup:P-31m,id:mp-19409} |
| RD_953842400545_000 | computation | Reference Data From Materials Project: {formula:SnSb,spaceGroup:Fm-3m,id:mp-10635} |
| RD_953861757968_000 | computation | Reference Data From Materials Project: {formula:TlPF6,spaceGroup:R-3m,id:mp-675283} |
| RD_953863874998_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe5O12,spaceGroup:P1,id:mp-761939} |
| RD_953869909583_000 | computation | Reference Data From Materials Project: {formula:MgMo3Se4,spaceGroup:P-1,id:mp-675435} |
| RD_953877381640_000 | computation | Reference Data From Materials Project: {formula:KNaSO4,spaceGroup:P3m1,id:mp-558632} |
| RD_953911338956_000 | computation | Reference Data From Materials Project: {formula:Eu,spaceGroup:Im-3m,id:mp-20071} |
| RD_953912487334_000 | computation | Reference Data From Materials Project: {formula:Ge4Te7As2,spaceGroup:R-3m,id:mp-568730} |
| RD_953927097035_000 | computation | Reference Data From Materials Project: {formula:BiBTe,spaceGroup:F-43m,id:mp-631511} |
| RD_953961863369_000 | computation | Reference Data From Materials Project: {formula:Li4MnV(WO6)2,spaceGroup:P1,id:mp-761440} |
| RD_953978947720_000 | computation | Reference Data From Materials Project: {formula:Li3(CoO2)4,spaceGroup:R-3m,id:mp-853206} |
| RD_953986650543_000 | computation | Reference Data From Materials Project: {formula:Ag2BBr,spaceGroup:Fm-3m,id:mp-631581} |
| RD_953996764050_000 | computation | Reference Data From Materials Project: {formula:Ca2MnAlO5,spaceGroup:I2cm,id:mp-18907} |
| RD_953998288498_000 | computation | Reference Data From Materials Project: {formula:K2In3AgSe6,spaceGroup:C2/c,id:mp-21705} |
| RD_954027659169_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:C2/c,id:mp-780532} |
| RD_954028020021_000 | computation | Reference Data From Materials Project: {formula:KAlGeO4,spaceGroup:P6_3,id:mp-651024} |
| RD_954034571586_000 | computation | Reference Data From Materials Project: {formula:Sc(HO)3,spaceGroup:R-3,id:mp-626194} |
| RD_954056325041_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO3)4,spaceGroup:C2/c,id:mp-32043} |
| RD_954064275775_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-31553} |
| RD_954116941248_000 | computation | Reference Data From Materials Project: {formula:Lu2V2O7,spaceGroup:Fd-3m,id:mp-642783} |
| RD_954120845912_000 | computation | HN in AFLOW crystal prototype A3B_cP16_198_b_a (Ammonia). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_954125266188_000 | computation | Reference Data From Materials Project: {formula:KH(IO3)2,spaceGroup:P2_1/c,id:mp-720407} |
| RD_954134605550_000 | computation | Reference Data From Materials Project: {formula:YSF,spaceGroup:P4/nmm,id:mp-10086} |
| RD_954154923493_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2Co3O10,spaceGroup:P-1,id:mp-771205} |
| RD_954156982051_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P1,id:mp-781064} |
| RD_954159628325_000 | computation | Reference Data From Materials Project: {formula:Li3InCl6,spaceGroup:C2,id:mp-676109} |
| RD_954163420030_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:C2/m,id:mp-780589} |
| RD_954163845502_000 | computation | Reference Data From Materials Project: {formula:Hg3(SBr)2,spaceGroup:C2/m,id:mp-29096} |
| RD_954164542199_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_954186890061_000 | computation | Reference Data From Materials Project: {formula:Ac2ZnIr,spaceGroup:Fm-3m,id:mp-865398} |
| RD_954206844852_000 | computation | Reference Data From Materials Project: {formula:AlCr2O4,spaceGroup:Fd-3m,id:mp-773322} |
| RD_954224872934_000 | computation | Reference Data From Materials Project: {formula:WO2,spaceGroup:Pcmn,id:mp-617257} |
| RD_954225119839_000 | computation | Reference Data From Materials Project: {formula:LaZnAsO,spaceGroup:P4/nmm,id:mp-549589} |
| RD_954242229313_000 | computation | Reference Data From Materials Project: {formula:Al(Ni10B7)2,spaceGroup:Fm-3m,id:mp-505473} |
| RD_954269020099_000 | computation | Reference Data From Materials Project: {formula:Ba2CaOsO6,spaceGroup:Fm-3m,id:mp-6739} |
| RD_954292953254_000 | computation | Reference Data From Materials Project: {formula:LiMn3(FeO4)2,spaceGroup:R3m,id:mp-773282} |
| RD_954302764401_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_954317534817_000 | computation | Reference Data From Materials Project: {formula:Sr(MgSb)2,spaceGroup:P-3m1,id:mp-9566} |
| RD_954324321385_000 | computation | Reference Data From Materials Project: {formula:NdInPd,spaceGroup:P-62m,id:mp-21887} |
| RD_954362999509_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2SiO6,spaceGroup:C222,id:mp-766964} |
| RD_954391389985_000 | computation | Reference Data From Materials Project: {formula:AsCS3N2F11,spaceGroup:P-1,id:mp-555986} |
| RD_954402356487_000 | computation | Reference Data From Materials Project: {formula:Na2PrO3,spaceGroup:C2/c,id:mp-685712} |
| RD_954403328036_000 | computation | Reference Data From Materials Project: {formula:In7Pd3,spaceGroup:Im-3m,id:mp-568655} |
| RD_954409174719_000 | computation | Reference Data From Materials Project: {formula:Na6V2B4PO16,spaceGroup:Fd3,id:mp-851006} |
| RD_954420319518_000 | computation | Reference Data From Materials Project: {formula:Pr(SiRu)2,spaceGroup:I4/mmm,id:mp-4904} |
| RD_954425206763_000 | computation | Reference Data From Materials Project: {formula:Pr3AgGeS7,spaceGroup:P6_3,id:mp-862792} |
| RD_954462107727_000 | computation | Reference Data From Materials Project: {formula:RuC,spaceGroup:P-6m2,id:mp-10030} |
| RD_954464426142_000 | computation | Reference Data From Materials Project: {formula:K3(MoO3)10,spaceGroup:P-1,id:mp-698648} |
| RD_954469266187_000 | computation | Reference Data From Materials Project: {formula:Sc3RuC4,spaceGroup:Immm,id:mp-8996} |
| RD_954479168383_000 | computation | Reference Data From Materials Project: {formula:Li2V2OF6,spaceGroup:P-1,id:mp-764996} |
| RD_954480789037_000 | computation | Reference Data From Materials Project: {formula:Co27Se32,spaceGroup:P-1,id:mp-684829} |
| RD_954496993478_000 | computation | Reference Data From Materials Project: {formula:In4SnS8,spaceGroup:R3m,id:mp-675124} |
| RD_954513320817_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:Im3,id:mp-4356} |
| RD_954527906472_000 | computation | Co in AFLOW crystal prototype A_oC4_63_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_954532325353_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_954534810020_000 | computation | Reference Data From Materials Project: {formula:In3(PO4)2,spaceGroup:I-43d,id:mp-28708} |
| RD_954538427007_000 | computation | Reference Data From Materials Project: {formula:LuB6,spaceGroup:Pm-3m,id:mp-12660} |
| RD_954553500158_000 | computation | Reference Data From Materials Project: {formula:SrTl2O4,spaceGroup:Pmnb,id:mp-4655} |
| RD_954561321048_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-849514} |
| RD_954583868020_000 | computation | Reference Data From Materials Project: {formula:Mg5V2(MoO8)2,spaceGroup:P2_1/m,id:mp-646182} |
| RD_954587204255_000 | computation | Reference Data From Materials Project: {formula:Sr3SbN,spaceGroup:Pm-3m,id:mp-7752} |
| RD_954597744918_000 | computation | Reference Data From Materials Project: {formula:Na2VSi(W2O9)6,spaceGroup:P4/n,id:mp-863300} |
| RD_954605148577_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_954614973735_000 | computation | Reference Data From Materials Project: {formula:YAlPd,spaceGroup:P-62m,id:mp-12961} |
| RD_954617294364_000 | computation | Reference Data From Materials Project: {formula:HfGaIr2,spaceGroup:Fm-3m,id:mp-865998} |
| RD_954623690679_000 | computation | Reference Data From Materials Project: {formula:KLiCO3,spaceGroup:P2_1/c,id:mp-562137} |
| RD_954673181921_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_954704611990_000 | computation | Reference Data From Materials Project: {formula:InCl,spaceGroup:P2_13,id:mp-23276} |
| RD_954706732172_000 | computation | Reference Data From Materials Project: {formula:LiTm2Al,spaceGroup:Fm-3m,id:mp-867873} |
| RD_954714083059_000 | computation | Reference Data From Materials Project: {formula:NiI2,spaceGroup:R-3m,id:mp-27638} |
| RD_954715951578_000 | computation | Reference Data From Materials Project: {formula:KRe2O4F7,spaceGroup:P2/c,id:mp-555490} |
| RD_954716606638_000 | computation | Reference Data From Materials Project: {formula:Li2VP4(H2O3)6,spaceGroup:P2_1/m,id:mp-780300} |
| RD_954728818591_000 | computation | Reference Data From Materials Project: {formula:AlPd,spaceGroup:Pm-3m,id:mp-829} |
| RD_954761395472_000 | computation | Reference Data From Materials Project: {formula:Tl2SnF6,spaceGroup:P-3m1,id:mp-10401} |
| RD_954763477038_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V2Cu3O16,spaceGroup:Cm,id:mp-769858} |
| RD_954789355840_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_954791719285_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_954798600363_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P-62c,id:mp-2779} |
| RD_954815170264_000 | computation | Reference Data From Materials Project: {formula:LaNiSb,spaceGroup:F-43m,id:mp-961707} |
| RD_954835904572_000 | computation | Reference Data From Materials Project: {formula:CsTi3P5O19,spaceGroup:Cm,id:mp-561121} |
| RD_954847425142_000 | computation | Reference Data From Materials Project: {formula:TlFe(MoO4)2,spaceGroup:Pmcn,id:mp-645796} |
| RD_954865514725_000 | computation | Reference Data From Materials Project: {formula:Pr(HO)3,spaceGroup:P6_3/m,id:mp-625447} |
| RD_954882760463_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_954885441673_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:P6_3mc,id:mp-12779} |
| RD_954898109101_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-761541} |
| RD_954909683212_000 | computation | Reference Data From Materials Project: {formula:BaDy2NiO5,spaceGroup:Immm,id:mp-19416} |
| RD_954927673960_000 | computation | Reference Data From Materials Project: {formula:Al10Si2O19,spaceGroup:Ccm2_1,id:mp-28503} |
| RD_954938150158_000 | computation | Reference Data From Materials Project: {formula:MgH20C4Br2(N4O3)2,spaceGroup:P2_1/c,id:mp-703426} |
| RD_954950565670_000 | computation | Reference Data From Materials Project: {formula:KNa2,spaceGroup:P6_3/mmc,id:mp-570786} |
| RD_954959664115_000 | computation | Reference Data From Materials Project: {formula:Li2NiCSO7,spaceGroup:P2_1/m,id:mp-771489} |
| RD_954967332649_000 | computation | Reference Data From Materials Project: {formula:LiZnGe,spaceGroup:P-6m2,id:mp-569788} |
| RD_954970873894_000 | computation | Reference Data From Materials Project: {formula:Li5Mo2P5O18,spaceGroup:P-1,id:mp-585269} |
| RD_954991882285_000 | computation | Reference Data From Materials Project: {formula:Ti3As,spaceGroup:Pm-3n,id:mp-12071} |
| RD_955005433488_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_955007497265_000 | computation | Reference Data From Materials Project: {formula:H3CSN(ClO)2,spaceGroup:Pnma,id:mp-558736} |
| RD_955016130831_000 | computation | Reference Data From Materials Project: {formula:Li2V(FeO3)2,spaceGroup:C2/m,id:mp-762760} |
| RD_955028186908_000 | computation | Reference Data From Materials Project: {formula:KIn(WO4)2,spaceGroup:P-3c1,id:mp-567106} |
| RD_955032840345_000 | computation | Reference Data From Materials Project: {formula:U(SiIr)2,spaceGroup:P4/nmm,id:mp-22758} |