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_619238324202_000 | computation | Reference Data From Materials Project: {formula:Li2V5Cr2O12,spaceGroup:P2_1,id:mp-782662} |
| RD_619239207317_000 | computation | Reference Data From Materials Project: {formula:In2Ge2O7,spaceGroup:C2/m,id:mp-5280} |
| RD_619241550937_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Cc,id:mp-762978} |
| RD_619259026066_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CrO8,spaceGroup:P4_32_12,id:mp-775679} |
| RD_619265702885_000 | computation | Reference Data From Materials Project: {formula:Ca4Nb2O9,spaceGroup:P1,id:mp-530194} |
| RD_619272027689_000 | computation | Reference Data From Materials Project: {formula:Tb(FeGe)6,spaceGroup:Cmcm,id:mp-21565} |
| RD_619284951795_000 | computation | Reference Data From Materials Project: {formula:Ho2CdSe4,spaceGroup:Fd-3m,id:mp-4284} |
| RD_619295649687_000 | computation | Reference Data From Materials Project: {formula:La4Si2S3O7,spaceGroup:I4_1/amd,id:mp-15897} |
| RD_619296042007_000 | computation | Reference Data From Materials Project: {formula:La3PI3,spaceGroup:I4_132,id:mp-29996} |
| RD_619296389524_000 | computation | Reference Data From Materials Project: {formula:PbAu2,spaceGroup:Fd-3m,id:mp-19871} |
| RD_619301933825_000 | computation | Reference Data From Materials Project: {formula:Tl2SnSe3,spaceGroup:Pnam,id:mp-29237} |
| RD_619304860393_000 | computation | Reference Data From Materials Project: {formula:CrH18(O3F)3,spaceGroup:R3,id:mp-743538} |
| RD_619314619920_000 | computation | Reference Data From Materials Project: {formula:Nd10Ti12O39,spaceGroup:P1,id:mp-531661} |
| RD_619342598267_000 | computation | Reference Data From Materials Project: {formula:Li2VBO4,spaceGroup:Pmnb,id:mp-770346} |
| RD_619348300620_000 | computation | Reference Data From Materials Project: {formula:LiPt3,spaceGroup:Pm-3m,id:mp-861931} |
| RD_619373008674_000 | computation | Reference Data From Materials Project: {formula:LiVH2OF5,spaceGroup:C2,id:mp-762218} |
| RD_619413581089_000 | computation | Reference Data From Materials Project: {formula:Tl(CoS)2,spaceGroup:I4/mmm,id:mp-5501} |
| RD_619420555457_000 | computation | Reference Data From Materials Project: {formula:VBiO4,spaceGroup:C2/c,id:mp-504878} |
| RD_619431076358_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:C222_1,id:mp-752888} |
| RD_619442306208_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6SO16,spaceGroup:I-43m,id:mp-14161} |
| RD_619454022366_000 | computation | Reference Data From Materials Project: {formula:Na3AlF6,spaceGroup:Immm,id:mp-5468} |
| RD_619481508822_000 | computation | Reference Data From Materials Project: {formula:CaTiSiO5,spaceGroup:P2_1/c,id:mp-704836} |
| RD_619498749287_000 | computation | Reference Data From Materials Project: {formula:ThHg2,spaceGroup:P6_3/mmc,id:mp-2215} |
| RD_619510246474_000 | computation | Reference Data From Materials Project: {formula:Pb2O3,spaceGroup:C2/m,id:mp-655547} |
| RD_619527638978_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_322,id:mp-619456} |
| RD_619527906486_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_619535249930_000 | computation | Reference Data From Materials Project: {formula:Yb(Al2Mo)2,spaceGroup:I4/mmm,id:mp-4410} |
| RD_619539038670_000 | computation | Reference Data From Materials Project: {formula:CeB6,spaceGroup:Pm-3m,id:mp-21343} |
| RD_619540008932_000 | computation | Reference Data From Materials Project: {formula:HoBrO,spaceGroup:Pmmn,id:mp-752637} |
| RD_619541076513_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:P2_1/c,id:mp-780411} |
| RD_619557321255_000 | computation | Reference Data From Materials Project: {formula:NaAlH2CO5,spaceGroup:Im2a,id:mp-699136} |
| RD_619561265650_000 | computation | Reference Data From Materials Project: {formula:Rb2Li14Pb3O14,spaceGroup:Immm,id:mp-504810} |
| RD_619584001187_000 | computation | Reference Data From Materials Project: {formula:MgMnO3,spaceGroup:R-3,id:mp-770618} |
| RD_619586132327_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:C2/c,id:mp-763083} |
| RD_619622422375_000 | computation | Reference Data From Materials Project: {formula:K2ReF6,spaceGroup:P-3m1,id:mp-7824} |
| RD_619627929188_000 | computation | Reference Data From Materials Project: {formula:Eu4Mo4O11,spaceGroup:Pmcb,id:mp-700156} |
| RD_619630665515_000 | computation | PdV in AFLOW crystal prototype A2B_oI6_71_e_a (MoPt2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_619636979769_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_619637782058_000 | computation | Reference Data From Materials Project: {formula:Re2P5,spaceGroup:P-1,id:mp-27736} |
| RD_619649496232_000 | computation | Reference Data From Materials Project: {formula:K5Ti3F14,spaceGroup:P4/mnc,id:mp-8447} |
| RD_619692190190_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia-3d,id:mp-558891} |
| RD_619731874980_000 | computation | Reference Data From Materials Project: {formula:GdAg,spaceGroup:Pm-3m,id:mp-542779} |
| RD_619760084301_000 | computation | Reference Data From Materials Project: {formula:InSiTe3,spaceGroup:P3,id:mp-574250} |
| RD_619772602481_000 | computation | Reference Data From Materials Project: {formula:Nd3Ga,spaceGroup:Pm-3m,id:mp-569382} |
| RD_619782310839_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:Ccmm,id:mp-20253} |
| RD_619802206801_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Ni,spaceGroup:P-62m,id:mp-13092} |
| RD_619842457323_000 | computation | Reference Data From Materials Project: {formula:NbAgO3,spaceGroup:Pm-3m,id:mp-12725} |
| RD_619846744672_000 | computation | Reference Data From Materials Project: {formula:BeFe2Si,spaceGroup:Fm-3m,id:mp-862669} |
| RD_619858772440_000 | computation | Reference Data From Materials Project: {formula:LiScPt2,spaceGroup:Fm-3m,id:mp-865228} |
| RD_619884476950_000 | computation | Reference Data From Materials Project: {formula:Ba3FeO5,spaceGroup:Pcmn,id:mp-505787} |
| RD_619894339023_000 | computation | Reference Data From Materials Project: {formula:TaIr,spaceGroup:Pmcm,id:mp-571499} |
| RD_619896583203_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764031} |
| RD_619907436092_000 | computation | Reference Data From Materials Project: {formula:Yb(LaS2)2,spaceGroup:I-42d,id:mp-675767} |
| RD_619915029667_000 | computation | Reference Data From Materials Project: {formula:BaCuO2,spaceGroup:P2_12_12,id:mp-755472} |
| RD_619936035384_000 | computation | Reference Data From Materials Project: {formula:AlVO4,spaceGroup:P-1,id:mp-18827} |
| RD_619974606225_000 | computation | Reference Data From Materials Project: {formula:Li10Fe4S9,spaceGroup:P4_2/nmc,id:mp-752856} |
| RD_619978104294_000 | computation | Reference Data From Materials Project: {formula:LiCr2O4,spaceGroup:Pbnm,id:mp-770684} |
| RD_619992815991_000 | computation | Reference Data From Materials Project: {formula:CoH2SeO4,spaceGroup:P2_1/c,id:mp-541780} |
| RD_619994978600_000 | computation | Reference Data From Materials Project: {formula:VBiPbO5,spaceGroup:P-1,id:mp-510666} |
| RD_620009808112_000 | computation | Reference Data From Materials Project: {formula:NaV6O15,spaceGroup:P-1,id:mp-761667} |
| RD_620031184312_000 | computation | Reference Data From Materials Project: {formula:YH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540956} |
| RD_620037091557_000 | computation | Reference Data From Materials Project: {formula:Ca2InN,spaceGroup:Ccmm,id:mp-510086} |
| RD_620050737426_000 | computation | Reference Data From Materials Project: {formula:Bi2Te3,spaceGroup:R-3m,id:mp-568390} |
| RD_620072671950_000 | computation | Reference Data From Materials Project: {formula:Hf2SbP,spaceGroup:P6_3/mmc,id:mp-567220} |
| RD_620106604043_000 | computation | Reference Data From Materials Project: {formula:Ho2SO2,spaceGroup:P-3m1,id:mp-12670} |
| RD_620125871133_000 | computation | Reference Data From Materials Project: {formula:CaBi2(CO4)2,spaceGroup:Immm,id:mp-556411} |
| RD_620132734732_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_620168103261_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3TeO8,spaceGroup:P6_3mc,id:mp-765001} |
| RD_620206159195_000 | computation | Reference Data From Materials Project: {formula:Lu6FeSb2,spaceGroup:P-62m,id:mp-11203} |
| RD_620219609428_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:P2_1/c,id:mp-554799} |
| RD_620223557652_000 | computation | Reference Data From Materials Project: {formula:Cs2NaYBr6,spaceGroup:Fm-3m,id:mp-571467} |
| RD_620241008312_000 | computation | Reference Data From Materials Project: {formula:Cu2(SO4)3,spaceGroup:R-3,id:mp-768451} |
| RD_620247411601_000 | computation | Reference Data From Materials Project: {formula:ErSe,spaceGroup:Fm-3m,id:mp-2491} |
| RD_620268016336_000 | computation | Reference Data From Materials Project: {formula:NaHoTl2,spaceGroup:Fm-3m,id:mp-865096} |
| RD_620328707698_000 | computation | Reference Data From Materials Project: {formula:Na3Fe3(PO4)4,spaceGroup:C2/c,id:mp-566509} |
| RD_620339185916_000 | computation | Reference Data From Materials Project: {formula:Ag9Ge2IO8,spaceGroup:C2/m,id:mp-561034} |
| RD_620341784863_000 | computation | Reference Data From Materials Project: {formula:Er3SnC,spaceGroup:Pm-3m,id:mp-22537} |
| RD_620349028757_000 | computation | Reference Data From Materials Project: {formula:TiN,spaceGroup:Fm-3m,id:mp-492} |
| RD_620386874895_000 | computation | Reference Data From Materials Project: {formula:Hg3(TeCl)2,spaceGroup:I2_13,id:mp-27852} |
| RD_620417083588_000 | computation | Reference Data From Materials Project: {formula:Mn7FeCl3O10,spaceGroup:Fm-3m,id:mp-653429} |
| RD_620446072393_000 | computation | Reference Data From Materials Project: {formula:Gd3Fe5O12,spaceGroup:Ia-3d,id:mp-585960} |
| RD_620446879411_000 | computation | Reference Data From Materials Project: {formula:Cr22Ni50Mo3,spaceGroup:P1,id:mp-767825} |
| RD_620455830031_000 | computation | Reference Data From Materials Project: {formula:LiVCrO4,spaceGroup:Imma,id:mp-853248} |
| RD_620459929640_000 | computation | Reference Data From Materials Project: {formula:NaAl11O17,spaceGroup:P6_3/mmc,id:mp-867577} |
| RD_620465179737_000 | computation | Reference Data From Materials Project: {formula:Ba4Li4Ti19O44,spaceGroup:P1,id:mp-768185} |
| RD_620467969990_000 | computation | Reference Data From Materials Project: {formula:MnMoO4,spaceGroup:P2/c,id:mp-19455} |
| RD_620505221604_000 | computation | Reference Data From Materials Project: {formula:K9U6BiO24,spaceGroup:Pm-3m,id:mp-558206} |
| RD_620520138119_000 | computation | Reference Data From Materials Project: {formula:Yb5Pb3,spaceGroup:P6_3/mcm,id:mp-571634} |
| RD_620538968679_000 | computation | Reference Data From Materials Project: {formula:Y5(FeTe)2,spaceGroup:Cmcm,id:mp-18706} |
| RD_620540065799_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)3,spaceGroup:Cc,id:mp-540472} |
| RD_620541748974_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_620546702583_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_313983521570_000 and ClusterEnergyAndForces_7atom_Si__TE_313983521570_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_620570128732_000 | computation | Reference Data From Materials Project: {formula:Hf2MoRh,spaceGroup:Fm-3m,id:mp-865130} |
| RD_620571306397_000 | computation | Reference Data From Materials Project: {formula:CsNdTe2,spaceGroup:R-3m,id:mp-11742} |
| RD_620579635854_000 | computation | ClCs 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_620595462090_000 | computation | Reference Data From Materials Project: {formula:Li2CaSn,spaceGroup:Fm-3m,id:mp-865964} |
| RD_620604453701_000 | computation | Reference Data From Materials Project: {formula:PmAu3,spaceGroup:P6_3/mmc,id:mp-862985} |
| RD_620604606996_000 | computation | Reference Data From Materials Project: {formula:KCrF3,spaceGroup:Pm-3m,id:mp-555036} |
| RD_620609556264_000 | computation | Reference Data From Materials Project: {formula:Mn(SbO3)2,spaceGroup:P321,id:mp-25043} |
| RD_620638342329_000 | computation | Reference Data From Materials Project: {formula:Rb5Au3O2,spaceGroup:Pmcb,id:mp-29920} |
| RD_620654759806_000 | computation | Reference Data From Materials Project: {formula:La4Al5Br2,spaceGroup:Cmmm,id:mp-569398} |
| RD_620667835655_000 | computation | Reference Data From Materials Project: {formula:LiTmIn2,spaceGroup:Fm-3m,id:mp-861665} |
| RD_620697359464_000 | computation | Reference Data From Materials Project: {formula:Sr16V8O31,spaceGroup:P-1,id:mp-767432} |
| RD_620718605127_000 | computation | Reference Data From Materials Project: {formula:Li5Co2Ni3O10,spaceGroup:P2/m,id:mp-769553} |
| RD_620770034285_000 | computation | Reference Data From Materials Project: {formula:Ba9La3Mg5Nb7O36,spaceGroup:Pm2m,id:mp-695214} |
| RD_620784609776_000 | computation | Reference Data From Materials Project: {formula:Sm(CoB)2,spaceGroup:I4/mmm,id:mp-4073} |
| RD_620786019724_000 | computation | Reference Data From Materials Project: {formula:HgS,spaceGroup:F-43m,id:mp-1123} |
| RD_620787924657_000 | computation | Reference Data From Materials Project: {formula:NbSbRh,spaceGroup:F-43m,id:mp-31453} |
| RD_620815793662_000 | computation | Reference Data From Materials Project: {formula:GeSe,spaceGroup:Fm-3m,id:mp-10759} |
| RD_620822710200_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2S3,spaceGroup:C2/c,id:mp-768204} |
| RD_620830711378_000 | computation | Reference Data From Materials Project: {formula:RbCS(OF)3,spaceGroup:Cm,id:mp-672209} |
| RD_620898908897_000 | computation | Reference Data From Materials Project: {formula:Sm3Ga5O12,spaceGroup:Ia-3d,id:mp-5800} |
| RD_620907900758_000 | computation | Reference Data From Materials Project: {formula:KP2H8SN7O2,spaceGroup:Pbca,id:mp-707368} |
| RD_620908731702_000 | computation | Reference Data From Materials Project: {formula:Li2Mo(PO3)8,spaceGroup:P1,id:mp-687229} |
| RD_620914229505_000 | computation | Reference Data From Materials Project: {formula:Li2CoH8(CO5)2,spaceGroup:P2_1/c,id:mp-770604} |
| RD_620917034629_000 | computation | Reference Data From Materials Project: {formula:Er(SiAu)2,spaceGroup:I4/mmm,id:mp-3147} |
| RD_620936395487_000 | computation | Reference Data From Materials Project: {formula:CoSb2Br2O3,spaceGroup:P-1,id:mp-561493} |
| RD_620950541831_000 | computation | Reference Data From Materials Project: {formula:La2CrO6,spaceGroup:C2/c,id:mp-565616} |
| RD_620959519621_000 | computation | Reference Data From Materials Project: {formula:LiCa3Zr3TaO12,spaceGroup:P2_1,id:mp-677136} |
| RD_620965408052_000 | computation | Reference Data From Materials Project: {formula:Li9Fe5(SiO8)2,spaceGroup:P2/m,id:mp-767668} |
| RD_620983391161_000 | computation | Reference Data From Materials Project: {formula:MgNi2Sn,spaceGroup:Fm-3m,id:mp-30774} |
| RD_620994873167_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_851871220790_000 and ClusterEnergyAndForces_5atom_Si__TE_851871220790_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_621002010185_000 | computation | Reference Data From Materials Project: {formula:Cu2O,spaceGroup:Pn-3m,id:mp-361} |
| RD_621003032884_000 | computation | Reference Data From Materials Project: {formula:TaOsPb,spaceGroup:F-43m,id:mp-631364} |
| RD_621023166000_000 | computation | Reference Data From Materials Project: {formula:LiHfIr2,spaceGroup:Fm-3m,id:mp-862610} |
| RD_621041566861_000 | computation | Reference Data From Materials Project: {formula:Sb2Rh,spaceGroup:P2_1/c,id:mp-2682} |
| RD_621050804977_000 | computation | Reference Data From Materials Project: {formula:CrN,spaceGroup:Fm-3m,id:mp-2132} |
| RD_621080260925_000 | computation | Reference Data From Materials Project: {formula:ZrSnPd,spaceGroup:F-43m,id:mp-22689} |
| RD_621095414776_000 | computation | Reference Data From Materials Project: {formula:ThCdRh2,spaceGroup:Fm-3m,id:mp-861646} |
| RD_621103395919_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P3_1,id:mp-763015} |
| RD_621144329714_000 | computation | Reference Data From Materials Project: {formula:Y2ZnRu,spaceGroup:Fm-3m,id:mp-865592} |
| RD_621170930932_000 | computation | Reference Data From Materials Project: {formula:Nd2O3,spaceGroup:Pm-3m,id:mp-33029} |
| RD_621174049710_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:C2,id:mp-765330} |
| RD_621179760302_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P1,id:mp-777065} |
| RD_621180257032_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_621230499229_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnIr,spaceGroup:Fm-3m,id:mp-865260} |
| RD_621231043939_000 | computation | Reference Data From Materials Project: {formula:Ca(GeRh)2,spaceGroup:I4/mmm,id:mp-16261} |
| RD_621231050153_000 | computation | Reference Data From Materials Project: {formula:Sr3TeO6,spaceGroup:P2_1/c,id:mp-768941} |
| RD_621236918797_000 | computation | Reference Data From Materials Project: {formula:Ti(FeGe)6,spaceGroup:P6/mmm,id:mp-22130} |
| RD_621244513628_000 | computation | Reference Data From Materials Project: {formula:Sr(ScTe2)2,spaceGroup:Pmnb,id:mp-18660} |
| RD_621253996578_000 | computation | Reference Data From Materials Project: {formula:NaMoF6,spaceGroup:Fm-3m,id:mp-600536} |
| RD_621259968994_000 | computation | Reference Data From Materials Project: {formula:Cu10Sn3,spaceGroup:P6_3,id:mp-568495} |
| RD_621264478713_000 | computation | Reference Data From Materials Project: {formula:CaSb10(S3O5)2,spaceGroup:C2/c,id:mp-504882} |
| RD_621288793341_000 | computation | Reference Data From Materials Project: {formula:TmB4Rh,spaceGroup:Pmcb,id:mp-13343} |
| RD_621294065782_000 | computation | Reference Data From Materials Project: {formula:RbCl,spaceGroup:Pm-3m,id:mp-23299} |
| RD_621307970801_000 | computation | Reference Data From Materials Project: {formula:InAs,spaceGroup:Ccmm,id:mp-641533} |
| RD_621313452432_000 | computation | MgY in AFLOW crystal prototype A24B5_cI58_217_2g_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_621323772137_000 | computation | Reference Data From Materials Project: {formula:K3LiIrO4,spaceGroup:C2/c,id:mp-561288} |
| RD_621328625286_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P2,id:mp-849586} |
| RD_621331840335_000 | computation | Reference Data From Materials Project: {formula:La4S3NCl3,spaceGroup:P6_3mc,id:mp-559256} |
| RD_621350280210_000 | computation | Reference Data From Materials Project: {formula:K2PtBr4,spaceGroup:P4/mmm,id:mp-27243} |
| RD_621369290534_000 | computation | Reference Data From Materials Project: {formula:Na3SbTe3,spaceGroup:P2_13,id:mp-9191} |
| RD_621370833172_000 | computation | Reference Data From Materials Project: {formula:CaLaMnRuO6,spaceGroup:Pc,id:mp-690556} |
| RD_621398753496_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-780075} |
| RD_621411118417_000 | computation | Reference Data From Materials Project: {formula:Ca5Sb3,spaceGroup:P6_3/mcm,id:mp-12467} |
| RD_621413299816_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)3,spaceGroup:P-1,id:mp-31996} |
| RD_621422867708_000 | computation | Reference Data From Materials Project: {formula:KSrCO3F,spaceGroup:P-6m2,id:mp-865427} |
| RD_621438533176_000 | computation | Reference Data From Materials Project: {formula:Sr13Mn8O30,spaceGroup:P1,id:mp-698650} |
| RD_621450101909_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:P-3m1,id:mp-32403} |
| RD_621494501595_000 | computation | Reference Data From Materials Project: {formula:Fe3W3N,spaceGroup:Fd-3m,id:mp-28452} |
| RD_621498866942_000 | computation | Reference Data From Materials Project: {formula:O2,spaceGroup:R-3m,id:mp-610917} |
| RD_621503163849_000 | computation | Reference Data From Materials Project: {formula:Mn2O2F9,spaceGroup:C2/c,id:mp-504690} |
| RD_621528552130_000 | computation | Reference Data From Materials Project: {formula:MnGePd2,spaceGroup:Fm-3m,id:mp-505781} |
| RD_621542017298_000 | computation | Reference Data From Materials Project: {formula:ScS,spaceGroup:Fm-3m,id:mp-1476} |
| RD_621543314912_000 | computation | Reference Data From Materials Project: {formula:EuPPt,spaceGroup:P6_3/mmc,id:mp-672290} |
| RD_621586048155_000 | computation | Reference Data From Materials Project: {formula:BeCl2,spaceGroup:I-43m,id:mp-570227} |
| RD_621590209764_000 | computation | AlH in AFLOW crystal prototype AB3_cF64_227_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': 0} |
| RD_621598294802_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:Pmnb,id:mp-763645} |
| RD_621600116930_000 | computation | Reference Data From Materials Project: {formula:Li6CoNi5O12,spaceGroup:P-1,id:mp-868421} |
| RD_621600890099_000 | computation | Reference Data From Materials Project: {formula:TbMg4Cu,spaceGroup:Cmmm,id:mp-567690} |
| RD_621604642874_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_621606877888_000 | computation | Reference Data From Materials Project: {formula:Mg2BN2Cl,spaceGroup:Pbca,id:mp-581639} |
| RD_621631032767_000 | computation | Reference Data From Materials Project: {formula:Rb2Hf2O5,spaceGroup:P4/mmm,id:mp-867300} |
| RD_621631339260_000 | computation | Reference Data From Materials Project: {formula:SnTePd,spaceGroup:Pbca,id:mp-567945} |
| RD_621633992969_000 | computation | Reference Data From Materials Project: {formula:NaEr(PO3)4,spaceGroup:P2_1/c,id:mp-14691} |
| RD_621640946613_000 | computation | Reference Data From Materials Project: {formula:KSm2CuS4,spaceGroup:Cmcm,id:mp-11604} |
| RD_621643211792_000 | computation | Reference Data From Materials Project: {formula:CeNi2,spaceGroup:Fd-3m,id:mp-1654} |
| RD_621643731527_000 | computation | Reference Data From Materials Project: {formula:VC,spaceGroup:Fm-3m,id:mp-1282} |
| RD_621665363712_000 | computation | Reference Data From Materials Project: {formula:TlAgSe2,spaceGroup:P6_3/mcm,id:mp-27944} |
| RD_621696535044_000 | computation | Reference Data From Materials Project: {formula:NbCoSn,spaceGroup:F-43m,id:mp-30560} |
| RD_621719427974_000 | computation | Reference Data From Materials Project: {formula:Li3Ni(OF)2,spaceGroup:P2/c,id:mp-764831} |
| RD_621743425706_000 | computation | Reference Data From Materials Project: {formula:TeO3,spaceGroup:R-3c,id:mp-2552} |
| RD_621744706333_000 | computation | Reference Data From Materials Project: {formula:CsBrF6,spaceGroup:R-3,id:mp-541226} |
| RD_621753790044_000 | computation | Reference Data From Materials Project: {formula:Na3Sc2(BO3)3,spaceGroup:R-3c,id:mp-561018} |
| RD_621766135480_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu2Sb(PO4)6,spaceGroup:R3,id:mp-776173} |
| RD_621771043252_000 | computation | BeO 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_621806482802_000 | computation | Reference Data From Materials Project: {formula:PuIn3,spaceGroup:Pm-3m,id:mp-20360} |
| RD_621819843498_000 | computation | Reference Data From Materials Project: {formula:EuInAu2,spaceGroup:Fm-3m,id:mp-866021} |
| RD_621826843499_000 | computation | Reference Data From Materials Project: {formula:Li3MnSiCO7,spaceGroup:P2_1/m,id:mp-772668} |
| RD_621827466472_000 | computation | FK 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_621850601412_000 | computation | Reference Data From Materials Project: {formula:ZnPt3,spaceGroup:Pm-3m,id:mp-30856} |
| RD_621858013469_000 | computation | Reference Data From Materials Project: {formula:Li2Ti13O22,spaceGroup:Cmce,id:mp-772150} |
| RD_621859439391_000 | computation | Reference Data From Materials Project: {formula:K3P(W3O10)4,spaceGroup:Pn-3m,id:mp-579533} |
| RD_621878935640_000 | computation | Reference Data From Materials Project: {formula:YAu,spaceGroup:Pm-3m,id:mp-11261} |
| RD_621894406844_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_621897983425_000 | computation | Reference Data From Materials Project: {formula:PH3W(CO)5,spaceGroup:P2_1/c,id:mp-605052} |
| RD_621906073102_000 | computation | Reference Data From Materials Project: {formula:K6Si2S6O,spaceGroup:P2_1/c,id:mp-555596} |
| RD_621908136621_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(PO4)3,spaceGroup:P-1,id:mp-774345} |
| RD_621912227003_000 | computation | Reference Data From Materials Project: {formula:Pm2LiGa,spaceGroup:Fm-3m,id:mp-861947} |
| RD_621933468281_000 | computation | Reference Data From Materials Project: {formula:Y(Zn10Ru)2,spaceGroup:Fd-3m,id:mp-640315} |
| RD_621958692572_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P2_1,id:mp-31535} |
| RD_621986570197_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_621987595700_000 | computation | Reference Data From Materials Project: {formula:K3UF7,spaceGroup:I4_1/a,id:mp-13897} |
| RD_621990765261_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556784} |
| RD_622002339020_000 | computation | Reference Data From Materials Project: {formula:ZnH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-696089} |
| RD_622030900578_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Ccm2_1,id:mp-667310} |
| RD_622031355317_000 | computation | Reference Data From Materials Project: {formula:LaHgAu2,spaceGroup:Fm-3m,id:mp-861617} |
| RD_622036952600_000 | computation | Reference Data From Materials Project: {formula:EuRbSiS4,spaceGroup:P2_12_12_1,id:mp-607479} |
| RD_622037360190_000 | computation | Reference Data From Materials Project: {formula:CsAl3(P3O10)2,spaceGroup:Cc2e,id:mp-558602} |
| RD_622050480984_000 | computation | Reference Data From Materials Project: {formula:PrB3,spaceGroup:P6_3/mmc,id:mp-16762} |
| RD_622073772999_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-765872} |
| RD_622078342366_000 | computation | Reference Data From Materials Project: {formula:Tb5Se2Cl3O10,spaceGroup:C2/m,id:mp-555909} |
| RD_622081633771_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773404} |
| RD_622097842532_000 | computation | Reference Data From Materials Project: {formula:Ta2Te5Pd3,spaceGroup:Pmnb,id:mp-28934} |
| RD_622099532300_000 | computation | Reference Data From Materials Project: {formula:Ba5Er2ZrAl2O13,spaceGroup:P6_3/mmc,id:mp-558566} |
| RD_622100269174_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Cm,id:mp-763844} |
| RD_622100790900_000 | computation | Reference Data From Materials Project: {formula:Na2BeSiO4,spaceGroup:Pbc2_1,id:mp-6236} |
| RD_622109868258_000 | computation | Reference Data From Materials Project: {formula:KSn2I5,spaceGroup:I4/mcm,id:mp-23534} |
| RD_622115886867_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H4O9,spaceGroup:Cc,id:mp-721216} |
| RD_622121120139_000 | computation | Reference Data From Materials Project: {formula:Dy3GaC,spaceGroup:Pm-3m,id:mp-20922} |
| RD_622160579509_000 | computation | Reference Data From Materials Project: {formula:Tl2PAuS4,spaceGroup:P2_1/m,id:mp-9510} |
| RD_622168583559_000 | computation | Reference Data From Materials Project: {formula:Lu3O2F5,spaceGroup:Pbnm,id:mp-17673} |
| RD_622184305162_000 | computation | Reference Data From Materials Project: {formula:Yb(HO)3,spaceGroup:P6_3/m,id:mp-626429} |
| RD_622188844404_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5(CoO6)2,spaceGroup:C2,id:mp-773618} |
| RD_622215575509_000 | computation | Reference Data From Materials Project: {formula:Ga2Te2Br7,spaceGroup:P2_1/c,id:mp-570186} |
| RD_622226379051_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-780675} |
| RD_622239231421_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_539573830337_000 and ClusterEnergyAndForces_5atom_Si__TE_539573830337_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_622240571520_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3O16,spaceGroup:P6_3cm,id:mp-698206} |
| RD_622256066465_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-680372} |
| RD_622263635452_000 | computation | Reference Data From Materials Project: {formula:H10S(NO)4,spaceGroup:P2_1/c,id:mp-707020} |
| RD_622264077923_000 | computation | Reference Data From Materials Project: {formula:Li4MnSb(WO6)2,spaceGroup:P1,id:mp-779994} |
| RD_622282098712_000 | computation | Reference Data From Materials Project: {formula:UH10N2O7,spaceGroup:Pbcn,id:mp-720295} |
| RD_622283961510_000 | computation | Reference Data From Materials Project: {formula:BaCaSn3,spaceGroup:Cmce,id:mp-583645} |
| RD_622285575721_000 | computation | Reference Data From Materials Project: {formula:Pr3TaO7,spaceGroup:Cmcm,id:mp-14964} |
| RD_622286234779_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-777552} |
| RD_622287772552_000 | computation | Reference Data From Materials Project: {formula:SrCo2H2(SeO3)4,spaceGroup:P2/c,id:mp-735600} |
| RD_622290772644_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_622307714233_000 | computation | Reference Data From Materials Project: {formula:GdWClO4,spaceGroup:C2/m,id:mp-568740} |
| RD_622316544267_000 | computation | Reference Data From Materials Project: {formula:In2Sn2O7,spaceGroup:Fd-3m,id:mp-755027} |
| RD_622327330444_000 | computation | Reference Data From Materials Project: {formula:HoCrO3,spaceGroup:Pbnm,id:mp-769818} |
| RD_622327498573_000 | computation | Reference Data From Materials Project: {formula:Mg,spaceGroup:Im-3m,id:mp-110} |
| RD_622330654719_000 | computation | Reference Data From Materials Project: {formula:LiTiS2,spaceGroup:P-3m1,id:mp-9615} |
| RD_622343658478_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_622345523534_000 | computation | Reference Data From Materials Project: {formula:CdSbAu,spaceGroup:F-43m,id:mp-16246} |
| RD_622346404277_000 | computation | Reference Data From Materials Project: {formula:UCo5Si3,spaceGroup:P6_3/m,id:mp-541830} |
| RD_622356871473_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pna2_1,id:mp-757890} |
| RD_622370244562_000 | computation | Reference Data From Materials Project: {formula:Li2V2Sn(PO4)3,spaceGroup:C2,id:mp-771573} |
| RD_622386794697_000 | computation | Reference Data From Materials Project: {formula:NbPbS2,spaceGroup:P6_3/mmc,id:mp-19746} |
| RD_622387756090_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P4_322,id:mp-763594} |
| RD_622405742616_000 | computation | Reference Data From Materials Project: {formula:Cs3Fe2F9,spaceGroup:P6_3/mmc,id:mp-619767} |
| RD_622409562621_000 | computation | Reference Data From Materials Project: {formula:La6Ni6P17,spaceGroup:I-43m,id:mp-17684} |
| RD_622413713757_000 | computation | Reference Data From Materials Project: {formula:FeH8C4(S2N3)2,spaceGroup:P-1,id:mp-540639} |
| RD_622422282041_000 | computation | Reference Data From Materials Project: {formula:Li2MnNi(PO4)2,spaceGroup:P2_1/m,id:mp-778744} |
| RD_622440833164_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Pm,id:mp-779955} |
| RD_622449477016_000 | computation | Reference Data From Materials Project: {formula:TmSbPt,spaceGroup:F-43m,id:mp-16314} |
| RD_622480785716_000 | computation | Reference Data From Materials Project: {formula:Li13Ti22O48,spaceGroup:Cm,id:mp-530165} |
| RD_622511665772_000 | computation | Reference Data From Materials Project: {formula:Er3Ga5O12,spaceGroup:Ia-3d,id:mp-12236} |
| RD_622533889555_000 | computation | Reference Data From Materials Project: {formula:Ba3LaCl9,spaceGroup:Pc,id:mp-771948} |
| RD_622552351823_000 | computation | Reference Data From Materials Project: {formula:K4P21I,spaceGroup:Cmcm,id:mp-31280} |
| RD_622554925160_000 | computation | Reference Data From Materials Project: {formula:BiBCl,spaceGroup:F-43m,id:mp-631539} |
| RD_622555573274_000 | computation | Reference Data From Materials Project: {formula:AgB11H6CBr6,spaceGroup:Pnma,id:mp-703539} |
| RD_622576346780_000 | computation | Reference Data From Materials Project: {formula:Bi3Ru3O11,spaceGroup:Pn3,id:mp-504468} |
| RD_622578768705_000 | computation | Reference Data From Materials Project: {formula:Bi16O25,spaceGroup:I-42m,id:mp-757852} |
| RD_622585280180_000 | computation | Reference Data From Materials Project: {formula:LaCo5,spaceGroup:Cccm,id:mp-570460} |
| RD_622596028051_000 | computation | Reference Data From Materials Project: {formula:HgO2,spaceGroup:Pcab,id:mp-557266} |
| RD_622609633290_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2P2(O4F)2,spaceGroup:P2_1/c,id:mp-762256} |
| RD_622632864699_000 | computation | Reference Data From Materials Project: {formula:As4C3,spaceGroup:P-43m,id:mp-568505} |
| RD_622633389165_000 | computation | Reference Data From Materials Project: {formula:CrH18C5(NO)4,spaceGroup:P2_13,id:mp-868120} |
| RD_622646311430_000 | computation | Reference Data From Materials Project: {formula:AlCuAsO5,spaceGroup:P2_1/c,id:mp-560271} |
| RD_622678575530_000 | computation | Reference Data From Materials Project: {formula:Rb(In3Au2)2,spaceGroup:P-6m2,id:mp-568168} |
| RD_622679825148_000 | computation | Reference Data From Materials Project: {formula:Ag7NO6,spaceGroup:F-43m,id:mp-696470} |
| RD_622697303496_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-850771} |
| RD_622700110554_000 | computation | Reference Data From Materials Project: {formula:ZrF4,spaceGroup:P4_2/m,id:mp-561384} |
| RD_622705674232_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3FeO8,spaceGroup:C2/m,id:mp-769758} |
| RD_622716587174_000 | computation | Reference Data From Materials Project: {formula:H30S2O21,spaceGroup:Cm,id:mp-708089} |
| RD_622726693443_000 | computation | Reference Data From Materials Project: {formula:EuCuSb,spaceGroup:P6_3/mmc,id:mp-22292} |
| RD_622742028876_000 | computation | Reference Data From Materials Project: {formula:SrLu2O4,spaceGroup:Fd-3m,id:mp-756646} |
| RD_622753714315_000 | computation | Reference Data From Materials Project: {formula:Li2CoCuO4,spaceGroup:Imcm,id:mp-767275} |
| RD_622756898742_000 | computation | Reference Data From Materials Project: {formula:Ba2YF7,spaceGroup:Pnma,id:mp-768369} |
| RD_622763511582_000 | computation | Reference Data From Materials Project: {formula:Na3Cr2(AsO4)3,spaceGroup:Ia-3d,id:mp-19542} |
| RD_622774456609_000 | computation | Reference Data From Materials Project: {formula:BaTi14O28,spaceGroup:P-1,id:mp-757751} |
| RD_622780685383_000 | computation | Reference Data From Materials Project: {formula:Fe3N,spaceGroup:P312,id:mp-673635} |
| RD_622783968723_000 | computation | Reference Data From Materials Project: {formula:TiSe,spaceGroup:P4/nmm,id:mp-13152} |
| RD_622802901031_000 | computation | Reference Data From Materials Project: {formula:SnSb2H24C8(SCl)2,spaceGroup:P2_1/c,id:mp-773893} |
| RD_622829222240_000 | computation | Reference Data From Materials Project: {formula:NaFe3P2(H4O7)2,spaceGroup:P4_12_12,id:mp-744713} |
| RD_622848397781_000 | computation | Reference Data From Materials Project: {formula:Dy(FeSn)6,spaceGroup:Cmmm,id:mp-672392} |
| RD_622870087913_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_830209427433_000 and ClusterEnergyAndForces_3atom_Si__TE_830209427433_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_622878055441_000 | computation | Reference Data From Materials Project: {formula:K2ZnCu3P3O12F,spaceGroup:P2_1/m,id:mp-556333} |
| RD_622888910365_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:P2_1/c,id:mp-772430} |
| RD_622900603493_000 | computation | Reference Data From Materials Project: {formula:Cs2As4Pd3O14,spaceGroup:P4/n,id:mp-558846} |
| RD_622906304695_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:Pmmn,id:mp-849597} |
| RD_622909305588_000 | computation | Reference Data From Materials Project: {formula:LiAgF3,spaceGroup:P2_1/c,id:mp-752837} |
| RD_622911019475_000 | computation | Reference Data From Materials Project: {formula:ThSn3,spaceGroup:Pm-3m,id:mp-435} |
| RD_622977004559_000 | computation | Reference Data From Materials Project: {formula:LiFeOF2,spaceGroup:P1,id:mp-780143} |
| RD_622977221140_000 | computation | Reference Data From Materials Project: {formula:SmCo2,spaceGroup:Fd-3m,id:mp-336} |
| RD_622991819483_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2C2O7,spaceGroup:P2_1/c,id:mp-763870} |
| RD_623008592179_000 | computation | Reference Data From Materials Project: {formula:TbBe13,spaceGroup:Fm-3c,id:mp-12615} |
| RD_623029707191_000 | computation | Reference Data From Materials Project: {formula:AlCu3,spaceGroup:Pmnm,id:mp-12802} |
| RD_623043536949_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:C2,id:mp-767228} |
| RD_623099681895_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P4/nmm,id:mp-22863} |
| RD_623113969120_000 | computation | Reference Data From Materials Project: {formula:Ba4La2Ti3Nb2O18,spaceGroup:R-3m,id:mp-684815} |
| RD_623167387309_000 | computation | Reference Data From Materials Project: {formula:KBIr2,spaceGroup:Fm-3m,id:mp-631536} |
| RD_623184819057_000 | computation | Reference Data From Materials Project: {formula:K3Ta2Ag3S8,spaceGroup:C2/c,id:mp-573202} |
| RD_623186051790_000 | computation | Reference Data From Materials Project: {formula:Ba2SmCu3O7,spaceGroup:Pmmm,id:mp-21451} |
| RD_623189846120_000 | computation | Reference Data From Materials Project: {formula:LiB3O5,spaceGroup:P2_1cn,id:mp-3660} |
| RD_623190560414_000 | computation | Reference Data From Materials Project: {formula:Eu2Mn2O7,spaceGroup:Fd-3m,id:mp-769834} |
| RD_623210698882_000 | computation | Reference Data From Materials Project: {formula:Ca5Pb3,spaceGroup:P6_3mc,id:mp-574272} |
| RD_623241832096_000 | computation | Reference Data From Materials Project: {formula:NbRh3,spaceGroup:Pm-3m,id:mp-2449} |
| RD_623253502637_000 | computation | Reference Data From Materials Project: {formula:K4Li3(FeO4)2,spaceGroup:P1,id:mp-763590} |
| RD_623254191138_000 | computation | Reference Data From Materials Project: {formula:BaCrO3,spaceGroup:P6_3/mmc,id:mp-562041} |
| RD_623258376321_000 | computation | Reference Data From Materials Project: {formula:SiTe2Os,spaceGroup:Fm-3m,id:mp-631362} |
| RD_623270939033_000 | computation | Reference Data From Materials Project: {formula:LaAgHg2,spaceGroup:Fm-3m,id:mp-867245} |
| RD_623274219764_000 | computation | Reference Data From Materials Project: {formula:Ba8(Bi2O7)3,spaceGroup:P-1,id:mp-867542} |
| RD_623281041306_000 | computation | Reference Data From Materials Project: {formula:YSnAu,spaceGroup:P6_3mc,id:mp-567197} |
| RD_623295518116_000 | computation | Reference Data From Materials Project: {formula:WOF3,spaceGroup:P-42_1m,id:mp-766847} |
| RD_623295582806_000 | computation | Reference Data From Materials Project: {formula:PaBr4,spaceGroup:I4_1/amd,id:mp-27474} |
| RD_623313897904_000 | computation | NbNi in AFLOW crystal prototype AB3_tI8_139_a_bd (fcc derivative (Y. Lederer)). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_623314472641_000 | computation | CdSe 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_623346792514_000 | computation | Reference Data From Materials Project: {formula:Ti5V(PO4)6,spaceGroup:R3,id:mp-772584} |
| RD_623351352765_000 | computation | Reference Data From Materials Project: {formula:CsMnAs,spaceGroup:P4/nmm,id:mp-505016} |
| RD_623356602977_000 | computation | He in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_623357367881_000 | computation | Reference Data From Materials Project: {formula:Ca4Si6Pb6Cl2O21,spaceGroup:P6_3/m,id:mp-558268} |
| RD_623366367310_000 | computation | Reference Data From Materials Project: {formula:RbMnP3HO10,spaceGroup:C2,id:mp-866739} |
| RD_623377468129_000 | computation | Reference Data From Materials Project: {formula:CsLiBeF4,spaceGroup:P2_1/c,id:mp-18704} |
| RD_623385087350_000 | computation | Reference Data From Materials Project: {formula:Ce3(Al3Ru)4,spaceGroup:P6_3/mmc,id:mp-31079} |
| RD_623406823603_000 | computation | Reference Data From Materials Project: {formula:La(HO)3,spaceGroup:P6_3/m,id:mp-625394} |
| RD_623420211014_000 | computation | Reference Data From Materials Project: {formula:Gd2Si2O7,spaceGroup:P-1,id:mp-542469} |
| RD_623455349827_000 | computation | TeZn 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_623464586045_000 | computation | Reference Data From Materials Project: {formula:CrB3(HO3)3,spaceGroup:Pbcn,id:mp-780501} |
| RD_623494173394_000 | computation | Reference Data From Materials Project: {formula:V2PH10C2N2O8F,spaceGroup:P2_12_12_1,id:mp-744631} |
| RD_623520064443_000 | computation | Reference Data From Materials Project: {formula:PmBr3,spaceGroup:P6_3/mmc,id:mp-862986} |
| RD_623525997920_000 | computation | AgZr in AFLOW crystal prototype A2B_tI6_139_e_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_623536507424_000 | computation | Reference Data From Materials Project: {formula:La(FeGe)2,spaceGroup:I4/mmm,id:mp-20527} |
| RD_623550444760_000 | computation | Reference Data From Materials Project: {formula:Ce2O3,spaceGroup:Ia3,id:mp-542313} |
| RD_623561664639_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:P3_121,id:mp-758715} |
| RD_623570901566_000 | computation | Reference Data From Materials Project: {formula:YbCd6,spaceGroup:I23,id:mp-680604} |
| RD_623571598462_000 | computation | Reference Data From Materials Project: {formula:Dy2TiO5,spaceGroup:P1,id:mp-530316} |
| RD_623577407921_000 | computation | Reference Data From Materials Project: {formula:K2Bi8Se13,spaceGroup:C2/m,id:mp-28800} |
| RD_623586974449_000 | computation | Reference Data From Materials Project: {formula:Y2V2O7,spaceGroup:C2/m,id:mp-770094} |
| RD_623607404662_000 | computation | Reference Data From Materials Project: {formula:Ba2GdSbO6,spaceGroup:Fm-3m,id:mp-608408} |
| RD_623612647821_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_623619885785_000 | computation | Reference Data From Materials Project: {formula:K3(VS2)5,spaceGroup:P1,id:mp-675593} |
| RD_623642746394_000 | computation | Reference Data From Materials Project: {formula:SrH4(SO4)3,spaceGroup:P-1,id:mp-757723} |
| RD_623644382287_000 | computation | Reference Data From Materials Project: {formula:LiAlCu2,spaceGroup:Fm-3m,id:mp-867272} |
| RD_623647448040_000 | computation | Reference Data From Materials Project: {formula:ZrP2O7,spaceGroup:Pa3,id:mp-5024} |
| RD_623648066352_000 | computation | Reference Data From Materials Project: {formula:RbAlBP2HO9,spaceGroup:P2_1/c,id:mp-542130} |
| RD_623655801962_000 | computation | Reference Data From Materials Project: {formula:ScB4Ir3,spaceGroup:P6_3/m,id:mp-10114} |
| RD_623670725873_000 | computation | Reference Data From Materials Project: {formula:PmSmMg2,spaceGroup:Fm-3m,id:mp-862964} |
| RD_623672956682_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:Pm,id:mp-853262} |
| RD_623675020109_000 | computation | Reference Data From Materials Project: {formula:Zr3(Bi5Br9)2,spaceGroup:P6_3,id:mp-531975} |
| RD_623675889706_000 | computation | Reference Data From Materials Project: {formula:Yb2CdSb2,spaceGroup:Ccm2_1,id:mp-569106} |
| RD_623678169941_000 | computation | Reference Data From Materials Project: {formula:Na6U(SO5)4,spaceGroup:P-1,id:mp-867972} |
| RD_623684957474_000 | computation | Reference Data From Materials Project: {formula:Ca3Cr3(PO4)4,spaceGroup:P-1,id:mp-566617} |
| RD_623700474153_000 | computation | Reference Data From Materials Project: {formula:K2Ag4Se3,spaceGroup:C2/m,id:mp-573891} |
| RD_623708663254_000 | computation | Reference Data From Materials Project: {formula:Li5V6O5F19,spaceGroup:P1,id:mp-779806} |
| RD_623709069217_000 | computation | Reference Data From Materials Project: {formula:NaCeTl2,spaceGroup:Fm-3m,id:mp-865089} |
| RD_623716600845_000 | computation | Unstable stacking energy (gamma_us) fcc Au at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_623725639211_000 | computation | Reference Data From Materials Project: {formula:MgAu3,spaceGroup:Ccmm,id:mp-30408} |
| RD_623738858431_000 | computation | Reference Data From Materials Project: {formula:PH9C(NO)4,spaceGroup:P-1,id:mp-604964} |
| RD_623741469310_000 | computation | Reference Data From Materials Project: {formula:AlFe,spaceGroup:Pm-3m,id:mp-2658} |
| RD_623746018451_000 | computation | Reference Data From Materials Project: {formula:Cu3P15I2,spaceGroup:P2_1/c,id:mp-679930} |
| RD_623775021841_000 | computation | Reference Data From Materials Project: {formula:Mo3Pd2N,spaceGroup:P4_132,id:mp-542154} |
| RD_623776203390_000 | computation | Reference Data From Materials Project: {formula:BeCo2Ge,spaceGroup:Fm-3m,id:mp-862706} |
| RD_623778315500_000 | computation | Reference Data From Materials Project: {formula:BaZnPb,spaceGroup:P6_3/mmc,id:mp-510311} |
| RD_623788165056_000 | computation | Reference Data From Materials Project: {formula:Li3FeBPO7,spaceGroup:P2_1/m,id:mp-771744} |
| RD_623789327368_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P1,id:mp-625687} |
| RD_623802380132_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_623809621160_000 | computation | Reference Data From Materials Project: {formula:ScN,spaceGroup:Fm-3m,id:mp-2857} |
| RD_623823172566_000 | computation | Reference Data From Materials Project: {formula:CsHgCl3,spaceGroup:Pm-3m,id:mp-570591} |
| RD_623839344561_000 | computation | CN in AFLOW crystal prototype AB_oP16_61_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_623848106467_000 | computation | Reference Data From Materials Project: {formula:LiBi3(PO5)2,spaceGroup:P1,id:mp-26173} |
| RD_623851322486_000 | computation | Reference Data From Materials Project: {formula:ErAgSe2,spaceGroup:I4_1/amd,id:mp-33882} |
| RD_623858754293_000 | computation | Reference Data From Materials Project: {formula:LiAlCu2,spaceGroup:Fm-3m,id:mp-867272} |
| RD_623860894071_000 | computation | Reference Data From Materials Project: {formula:LiGaBr4,spaceGroup:P2_1/c,id:mp-28326} |
| RD_623867008793_000 | computation | Reference Data From Materials Project: {formula:PmSbAu2,spaceGroup:Fm-3m,id:mp-862953} |
| RD_623893105526_000 | computation | OV in AFLOW crystal prototype A15B8_aP46_2_15i_8i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_623897459609_000 | computation | Reference Data From Materials Project: {formula:Th2S5,spaceGroup:Pcnb,id:mp-1666} |
| RD_623902211721_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_217813191105_000 and ClusterEnergyAndForces_5atom_Si__TE_217813191105_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_623902643701_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)3,spaceGroup:P-1,id:mp-540275} |
| RD_623914315973_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_623941716614_000 | computation | Reference Data From Materials Project: {formula:PuSi,spaceGroup:Pmcn,id:mp-20713} |
| RD_623955352000_000 | computation | Reference Data From Materials Project: {formula:CeSnPd,spaceGroup:Pmnb,id:mp-21490} |
| RD_623986086017_000 | computation | BeO in AFLOW crystal prototype AB_tP8_136_f_g (betaBeO). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_623991135742_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnPb,spaceGroup:Fm-3m,id:mp-862727} |
| RD_623999536856_000 | computation | Reference Data From Materials Project: {formula:Ag2BiO3,spaceGroup:Pnna,id:mp-558712} |
| RD_624022992856_000 | computation | Reference Data From Materials Project: {formula:Eu4Ir,spaceGroup:I4_1/amd,id:mp-623108} |
| RD_624024446232_000 | computation | Reference Data From Materials Project: {formula:CeAg3,spaceGroup:P6_3/mmc,id:mp-862709} |
| RD_624025350385_000 | computation | Reference Data From Materials Project: {formula:Sr2TlCd,spaceGroup:Fm-3m,id:mp-862740} |
| RD_624037582722_000 | computation | Reference Data From Materials Project: {formula:Na4UCr3O14,spaceGroup:P-1,id:mp-697861} |
| RD_624062600962_000 | computation | Reference Data From Materials Project: {formula:Tb2SrFe2O7,spaceGroup:P4_2/mnm,id:mp-562747} |
| RD_624063460989_000 | computation | Reference Data From Materials Project: {formula:HgP2Se,spaceGroup:F-43m,id:mp-631293} |
| RD_624125647865_000 | computation | Reference Data From Materials Project: {formula:ErSnPt2,spaceGroup:P6_3/mmc,id:mp-30611} |
| RD_624133195882_000 | computation | Reference Data From Materials Project: {formula:LaCu2,spaceGroup:P6/mmm,id:mp-2051} |
| RD_624134209850_000 | computation | Reference Data From Materials Project: {formula:TiP,spaceGroup:P6_3/mmc,id:mp-739} |
| RD_624145933308_000 | computation | Reference Data From Materials Project: {formula:Y5U2O12,spaceGroup:P1,id:mp-760098} |
| RD_624169252230_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1/c,id:mp-762792} |
| RD_624184639156_000 | computation | Reference Data From Materials Project: {formula:Li6MnSiO6,spaceGroup:P2_13,id:mp-761566} |
| RD_624185352136_000 | computation | Reference Data From Materials Project: {formula:NaB5(H2O5)2,spaceGroup:P2_1/c,id:mp-721294} |
| RD_624186553384_000 | computation | Reference Data From Materials Project: {formula:Gd2O3,spaceGroup:Ia3,id:mp-504886} |
| RD_624216791713_000 | computation | Reference Data From Materials Project: {formula:Hf6Ni16Ge7,spaceGroup:Fm-3m,id:mp-580092} |
| RD_624225919300_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co5O16,spaceGroup:Cm,id:mp-769892} |
| RD_624229047032_000 | computation | Reference Data From Materials Project: {formula:LiBiB2O5,spaceGroup:C2/c,id:mp-768665} |
| RD_624249049134_000 | computation | Reference Data From Materials Project: {formula:PtCl2,spaceGroup:Pmnn,id:mp-567484} |
| RD_624249872767_000 | computation | Reference Data From Materials Project: {formula:As(CN)3,spaceGroup:C2,id:mp-623837} |
| RD_624254133169_000 | computation | Reference Data From Materials Project: {formula:Na4UC3O11,spaceGroup:P-3c1,id:mp-6046} |
| RD_624265117692_000 | computation | Reference Data From Materials Project: {formula:Dy2CuRu,spaceGroup:Fm-3m,id:mp-865220} |
| RD_624293158403_000 | computation | Reference Data From Materials Project: {formula:Sn7(SBr5)2,spaceGroup:P1,id:mp-674324} |
| RD_624300712087_000 | computation | Reference Data From Materials Project: {formula:SmSn3,spaceGroup:Pm-3m,id:mp-2484} |
| RD_624327453118_000 | computation | Reference Data From Materials Project: {formula:Ti3Au,spaceGroup:Pm-3n,id:mp-1786} |
| RD_624327911901_000 | computation | Reference Data From Materials Project: {formula:CeGa3,spaceGroup:P6_3/mmc,id:mp-862696} |
| RD_624347859248_000 | computation | Reference Data From Materials Project: {formula:YAsO4,spaceGroup:I4_1/amd,id:mp-8058} |
| RD_624361243520_000 | computation | Reference Data From Materials Project: {formula:LiMgBi,spaceGroup:F-43m,id:mp-570213} |
| RD_624368149398_000 | computation | Reference Data From Materials Project: {formula:Li4Nb(TeO4)3,spaceGroup:P1,id:mp-759998} |
| RD_624370709133_000 | computation | Reference Data From Materials Project: {formula:LuZnRh2,spaceGroup:Fm-3m,id:mp-865566} |
| RD_624380604440_000 | computation | Reference Data From Materials Project: {formula:TiFe2Ni3(PO4)6,spaceGroup:R3,id:mp-776008} |
| RD_624383734994_000 | computation | Reference Data From Materials Project: {formula:NbO2F,spaceGroup:P-1,id:mp-756632} |
| RD_624388762703_000 | computation | Reference Data From Materials Project: {formula:Hf2Au,spaceGroup:I4/mmm,id:mp-30383} |
| RD_624394145931_000 | computation | Reference Data From Materials Project: {formula:Zr4Co7Ge6,spaceGroup:Im-3m,id:mp-18135} |
| RD_624414546295_000 | computation | Reference Data From Materials Project: {formula:Dy3Co11B4,spaceGroup:P6/mmm,id:mp-30907} |
| RD_624421989520_000 | computation | Reference Data From Materials Project: {formula:V3CoO8,spaceGroup:I2cb,id:mp-868331} |
| RD_624431791649_000 | computation | Reference Data From Materials Project: {formula:ScZn,spaceGroup:Pm-3m,id:mp-11566} |
| RD_624458916298_000 | computation | Reference Data From Materials Project: {formula:LaUO4,spaceGroup:P4/mmm,id:mp-753581} |
| RD_624469004242_000 | computation | Reference Data From Materials Project: {formula:SrMgSi2,spaceGroup:Pmcn,id:mp-29002} |
| RD_624506634372_000 | computation | Reference Data From Materials Project: {formula:Li3CuAsCO7,spaceGroup:P2_1/m,id:mp-768589} |
| RD_624524451541_000 | computation | Reference Data From Materials Project: {formula:Mn3Nb6O11,spaceGroup:P-3m1,id:mp-615489} |
| RD_624552386724_000 | computation | Reference Data From Materials Project: {formula:La3(GePd)4,spaceGroup:Immm,id:mp-22729} |
| RD_624587394622_000 | computation | Reference Data From Materials Project: {formula:YSiRh,spaceGroup:Pmnb,id:mp-19728} |
| RD_624589908732_000 | computation | Reference Data From Materials Project: {formula:NaO2,spaceGroup:Pmnn,id:mp-1901} |
| RD_624597791611_000 | computation | Reference Data From Materials Project: {formula:Cs2Ge2S5,spaceGroup:C2/c,id:mp-572598} |
| RD_624607236227_000 | computation | Reference Data From Materials Project: {formula:RbZnF3,spaceGroup:P6_3/mmc,id:mp-4975} |
| RD_624609898752_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_624613707435_000 | computation | Reference Data From Materials Project: {formula:PmZn2Cd,spaceGroup:Fm-3m,id:mp-862975} |
| RD_624615624689_000 | computation | Reference Data From Materials Project: {formula:Na2CoO3,spaceGroup:P2_1/c,id:mp-780029} |
| RD_624618441672_000 | computation | Reference Data From Materials Project: {formula:ErNi5,spaceGroup:P6/mmm,id:mp-853} |
| RD_624619684782_000 | computation | Reference Data From Materials Project: {formula:Sr5Si3,spaceGroup:I4/mcm,id:mp-13052} |
| RD_624620708400_000 | computation | Reference Data From Materials Project: {formula:Zr2Cu,spaceGroup:Fd-3m,id:mp-583800} |
| RD_624628755124_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:I4/mmm,id:mp-55} |
| RD_624651541004_000 | computation | Reference Data From Materials Project: {formula:CdO,spaceGroup:Fm-3m,id:mp-1132} |
| RD_624656593518_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P6_3,id:mp-540861} |
| RD_624665019909_000 | computation | Reference Data From Materials Project: {formula:SrCO3,spaceGroup:C2/m,id:mp-33746} |
| RD_624690415579_000 | computation | Reference Data From Materials Project: {formula:Ba9Cu7Cl2O15,spaceGroup:P6/mmm,id:mp-559813} |
| RD_624694409689_000 | computation | Reference Data From Materials Project: {formula:UBe13,spaceGroup:Fm-3c,id:mp-1163} |
| RD_624694818920_000 | computation | Reference Data From Materials Project: {formula:Be2V,spaceGroup:P6_3/mmc,id:mp-11281} |
| RD_624695545057_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_624704077595_000 | computation | Reference Data From Materials Project: {formula:Rb3(Cu4S3)2,spaceGroup:C2/m,id:mp-562230} |
| RD_624708191317_000 | computation | Reference Data From Materials Project: {formula:Ti3TlC,spaceGroup:Pm-3m,id:mp-4563} |
| RD_624718191435_000 | computation | Reference Data From Materials Project: {formula:Li3TaO4,spaceGroup:C2/c,id:mp-3151} |
| RD_624734328605_000 | computation | Reference Data From Materials Project: {formula:SrCuP,spaceGroup:P6_3/mmc,id:mp-16321} |
| RD_624737069003_000 | computation | Reference Data From Materials Project: {formula:PHPb2F10,spaceGroup:P-1,id:mp-865973} |
| RD_624767820077_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:C2mm,id:mp-763045} |
| RD_624787177857_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P2_1,id:mp-761706} |
| RD_624794175907_000 | computation | Reference Data From Materials Project: {formula:Rb2NaAl6F21,spaceGroup:C2,id:mp-560570} |
| RD_624798306180_000 | computation | Reference Data From Materials Project: {formula:Th2Al,spaceGroup:I4/mcm,id:mp-1651} |
| RD_624806059240_000 | computation | Reference Data From Materials Project: {formula:Ba4Nb2(OF4)3,spaceGroup:C2/c,id:mp-558153} |
| RD_624818827866_000 | computation | Reference Data From Materials Project: {formula:LiV(PO4)2,spaceGroup:P1,id:mp-689929} |
| RD_624820679289_000 | computation | Reference Data From Materials Project: {formula:CrSbO4,spaceGroup:P2/m,id:mp-771809} |
| RD_624836349875_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:C2/m,id:mp-530722} |
| RD_624862666130_000 | computation | Reference Data From Materials Project: {formula:Li2V3TeO8,spaceGroup:R-3m,id:mp-771550} |
| RD_624870282415_000 | computation | Reference Data From Materials Project: {formula:LiCuHCO4,spaceGroup:P6_3/m,id:mp-769201} |
| RD_624873949466_000 | computation | Reference Data From Materials Project: {formula:Li3Cu4TeO8,spaceGroup:C2/m,id:mp-754268} |
| RD_624878734343_000 | computation | Reference Data From Materials Project: {formula:Li5CoO4,spaceGroup:Cc2e,id:mp-775093} |
| RD_624888216070_000 | computation | Reference Data From Materials Project: {formula:BaSe,spaceGroup:Fm-3m,id:mp-1253} |
| RD_624908647497_000 | computation | Reference Data From Materials Project: {formula:Na5V2P(CO4)4,spaceGroup:Fd2d,id:mp-779752} |
| RD_624911246929_000 | computation | Reference Data From Materials Project: {formula:Sr2LiIn(B2O5)2,spaceGroup:P2_1/c,id:mp-14854} |
| RD_624912957569_000 | computation | Reference Data From Materials Project: {formula:H4NOF,spaceGroup:Pcab,id:mp-706053} |
| RD_624920760497_000 | computation | Reference Data From Materials Project: {formula:Nd(SiRu)2,spaceGroup:I4/mmm,id:mp-4013} |
| RD_624925852473_000 | computation | Reference Data From Materials Project: {formula:Ag3Te2Au,spaceGroup:I4_132,id:mp-5710} |
| RD_624933095804_000 | computation | Reference Data From Materials Project: {formula:Nb3Os,spaceGroup:Pm-3n,id:mp-1932} |
| RD_624941609402_000 | computation | Reference Data From Materials Project: {formula:ErRu2,spaceGroup:P6_3/mmc,id:mp-569220} |
| RD_624948256030_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(PO4)6,spaceGroup:P1,id:mp-767797} |
| RD_624961198414_000 | computation | Reference Data From Materials Project: {formula:NdGaO3,spaceGroup:Pbnm,id:mp-3196} |
| RD_624984416881_000 | computation | Reference Data From Materials Project: {formula:Mg10Si3(H2O9)2,spaceGroup:Pnnm,id:mp-695890} |
| RD_625004285932_000 | computation | Reference Data From Materials Project: {formula:Fe15Co,spaceGroup:Pm-3m,id:mp-18695} |
| RD_625010126526_000 | computation | Reference Data From Materials Project: {formula:LiDyTl2,spaceGroup:Fm-3m,id:mp-867108} |
| RD_625013305960_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3O8,spaceGroup:P6_3mc,id:mp-771745} |
| RD_625017049623_000 | computation | Reference Data From Materials Project: {formula:NaIn,spaceGroup:Fd-3m,id:mp-20628} |
| RD_625035469423_000 | computation | Reference Data From Materials Project: {formula:Na5GeP3,spaceGroup:P2_1/c,id:mp-4172} |
| RD_625039352003_000 | computation | Reference Data From Materials Project: {formula:TbLiSe2,spaceGroup:R-3m,id:mp-15793} |
| RD_625062429246_000 | computation | Reference Data From Materials Project: {formula:K2NaAs,spaceGroup:P6_3/mmc,id:mp-34127} |
| RD_625075604943_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:Pmn2_1,id:mp-542980} |
| RD_625075881946_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:P-1,id:mp-778071} |
| RD_625076112990_000 | computation | Reference Data From Materials Project: {formula:La3B2N5,spaceGroup:P2_1/c,id:mp-29990} |
| RD_625097313121_000 | computation | Reference Data From Materials Project: {formula:In2P2O7,spaceGroup:P2_1/c,id:mp-17100} |
| RD_625100613913_000 | computation | Reference Data From Materials Project: {formula:Li2MnSnO4,spaceGroup:Imma,id:mp-773184} |
| RD_625113915947_000 | computation | Reference Data From Materials Project: {formula:PrRuO3,spaceGroup:Pbnm,id:mp-20186} |
| RD_625119208675_000 | computation | Reference Data From Materials Project: {formula:Ba4Na2CaTi3Si4(SO13)2,spaceGroup:P1,id:mp-561052} |
| RD_625119894971_000 | computation | Reference Data From Materials Project: {formula:LiCo2C2O7,spaceGroup:Cc,id:mp-763620} |
| RD_625134322815_000 | computation | Reference Data From Materials Project: {formula:Li3Mo3P3O17,spaceGroup:P-1,id:mp-582900} |
| RD_625186166540_000 | computation | Reference Data From Materials Project: {formula:Cr8Ni50Mo15W2,spaceGroup:P1,id:mp-767372} |
| RD_625221241000_000 | computation | Reference Data From Materials Project: {formula:Tl2Ni3S2,spaceGroup:R-3m,id:mp-554212} |
| RD_625238037241_000 | computation | Reference Data From Materials Project: {formula:KY(H2N)4,spaceGroup:C2/c,id:mp-758742} |
| RD_625240517779_000 | computation | Reference Data From Materials Project: {formula:Np2Si4Tc3,spaceGroup:P2_1/c,id:mp-505267} |
| RD_625249428422_000 | computation | Reference Data From Materials Project: {formula:V3Cr2Ni(PO4)6,spaceGroup:R3,id:mp-791893} |
| RD_625258110896_000 | computation | Reference Data From Materials Project: {formula:Li2AgF3,spaceGroup:Pnam,id:mp-753009} |
| RD_625267379642_000 | computation | Reference Data From Materials Project: {formula:PrPS4,spaceGroup:I4_1/acd,id:mp-3954} |
| RD_625287572629_000 | computation | Reference Data From Materials Project: {formula:CeMgZn2,spaceGroup:Fm-3m,id:mp-13254} |
| RD_625291448920_000 | computation | Reference Data From Materials Project: {formula:Mo2N,spaceGroup:I4_1/amd,id:mp-27953} |
| RD_625312490727_000 | computation | FNa 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_625319715926_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-778892} |
| RD_625339900718_000 | computation | Reference Data From Materials Project: {formula:K2Sn2Se5,spaceGroup:C2/c,id:mp-8966} |
| RD_625392834222_000 | computation | Reference Data From Materials Project: {formula:CoAsS,spaceGroup:Pca2_1,id:mp-613314} |
| RD_625431776277_000 | computation | Reference Data From Materials Project: {formula:TlAsF6,spaceGroup:R-3,id:mp-555911} |
| RD_625434126084_000 | computation | Reference Data From Materials Project: {formula:As2PdO6,spaceGroup:P-31m,id:mp-6915} |
| RD_625437035876_000 | computation | Reference Data From Materials Project: {formula:CrNi5(PO4)6,spaceGroup:R3,id:mp-772386} |
| RD_625446192387_000 | computation | Reference Data From Materials Project: {formula:BaSiO3,spaceGroup:P6_3/mmc,id:mp-18407} |
| RD_625452608246_000 | computation | Reference Data From Materials Project: {formula:SrLaMnCoO6,spaceGroup:F-43m,id:mp-40761} |
| RD_625452807388_000 | computation | Reference Data From Materials Project: {formula:LiCu2F5,spaceGroup:Cmcm,id:mp-752721} |
| RD_625467893891_000 | computation | Reference Data From Materials Project: {formula:In2Se3,spaceGroup:R3m,id:mp-19907} |
| RD_625539162335_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Co3Ni3O16,spaceGroup:Cm,id:mp-775701} |
| RD_625543485937_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3NiO8,spaceGroup:P-1,id:mp-767972} |
| RD_625554503656_000 | computation | Reference Data From Materials Project: {formula:BeNbRu2,spaceGroup:Fm-3m,id:mp-867828} |
| RD_625568534906_000 | computation | Reference Data From Materials Project: {formula:EuLi2Sn,spaceGroup:Fm-3m,id:mp-867474} |
| RD_625571822546_000 | computation | Reference Data From Materials Project: {formula:Y2ZnIr,spaceGroup:Fm-3m,id:mp-865659} |
| RD_625581516856_000 | computation | Reference Data From Materials Project: {formula:Na3B5SO8,spaceGroup:P2_1/c,id:mp-560266} |
| RD_625592647568_000 | computation | Reference Data From Materials Project: {formula:EuHfO3,spaceGroup:Pm-3m,id:mp-753781} |
| RD_625613257984_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_625672025314_000 | computation | Reference Data From Materials Project: {formula:LiCo2CuO6,spaceGroup:C2/m,id:mp-763314} |
| RD_625679473284_000 | computation | FeP in AFLOW crystal prototype A3B_tI32_82_3g_g (Ni3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_625710708288_000 | computation | Reference Data From Materials Project: {formula:Ba4Ag3Ge20,spaceGroup:Pm-3n,id:mp-570662} |
| RD_625711710249_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_625725253638_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:P2_1/c,id:mp-31958} |
| RD_625726683136_000 | computation | Reference Data From Materials Project: {formula:Bi2(PO4)3,spaceGroup:R-3,id:mp-26074} |
| RD_625755201385_000 | computation | Reference Data From Materials Project: {formula:EuH3Pd,spaceGroup:Pm-3m,id:mp-644246} |
| RD_625764304047_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_625813312479_000 | computation | Reference Data From Materials Project: {formula:KGdO2,spaceGroup:R-3m,id:mp-757021} |
| RD_625818223845_000 | computation | Reference Data From Materials Project: {formula:ReH3O5,spaceGroup:P1,id:mp-626829} |
| RD_625821014689_000 | computation | Reference Data From Materials Project: {formula:Na2SnO3,spaceGroup:P6_3/mcm,id:mp-755486} |
| RD_625826991371_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Ni3(WO8)2,spaceGroup:Cm,id:mp-765303} |
| RD_625842963427_000 | computation | Reference Data From Materials Project: {formula:K6CoS4,spaceGroup:P6_3mc,id:mp-14794} |
| RD_625848234604_000 | computation | Reference Data From Materials Project: {formula:Gd2Cl3,spaceGroup:Cm,id:mp-656152} |
| RD_625885695865_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Cu3Sb3O16,spaceGroup:Cm,id:mp-775521} |
| RD_625903871625_000 | computation | Reference Data From Materials Project: {formula:Cs2KMoF6,spaceGroup:Fm-3m,id:mp-557133} |
| RD_625934753985_000 | computation | Reference Data From Materials Project: {formula:HoCuPb,spaceGroup:P6_3mc,id:mp-16750} |
| RD_625938761706_000 | computation | Reference Data From Materials Project: {formula:BaVClO3,spaceGroup:Pmcn,id:mp-566321} |
| RD_625960978082_000 | computation | Reference Data From Materials Project: {formula:K3Cr11S18,spaceGroup:C2/m,id:mp-654008} |
| RD_625967270881_000 | computation | Reference Data From Materials Project: {formula:Th3Al2,spaceGroup:P4/mbm,id:mp-2378} |
| RD_626002648493_000 | computation | Reference Data From Materials Project: {formula:DySbPd,spaceGroup:P6_3mc,id:mp-12041} |
| RD_626005966637_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:Pmcn,id:mp-767156} |
| RD_626007584592_000 | computation | Reference Data From Materials Project: {formula:LiNi2Ge,spaceGroup:Fm-3m,id:mp-16349} |
| RD_626043456448_000 | computation | Reference Data From Materials Project: {formula:Be22Mo,spaceGroup:Fd-3m,id:mp-30440} |
| RD_626046384038_000 | computation | Reference Data From Materials Project: {formula:ScCo3C,spaceGroup:Pm-3m,id:mp-10270} |
| RD_626074746139_000 | computation | Reference Data From Materials Project: {formula:CuIrBr,spaceGroup:F-43m,id:mp-631427} |
| RD_626079332879_000 | computation | Reference Data From Materials Project: {formula:K2Nd(PO3)5,spaceGroup:Cc,id:mp-559732} |
| RD_626096745640_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P6_3/m,id:mp-770174} |
| RD_626109244313_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P2_1,id:mp-26629} |
| RD_626110457209_000 | computation | Reference Data From Materials Project: {formula:CuH10SO9,spaceGroup:P-1,id:mp-655377} |
| RD_626120289620_000 | computation | Reference Data From Materials Project: {formula:KGa(PO3)4,spaceGroup:C2/m,id:mp-555554} |
| RD_626120604593_000 | computation | Reference Data From Materials Project: {formula:LiScSi,spaceGroup:F-43m,id:mp-962070} |
| RD_626121699072_000 | computation | Reference Data From Materials Project: {formula:BaCa(GaO2)4,spaceGroup:I2mm,id:mp-561446} |
| RD_626172566462_000 | computation | Reference Data From Materials Project: {formula:AsRhO4,spaceGroup:I4_1md,id:mp-760507} |
| RD_626183110699_000 | computation | Reference Data From Materials Project: {formula:Na14Mn2O9,spaceGroup:P-3,id:mp-540734} |
| RD_626189582028_000 | computation | Reference Data From Materials Project: {formula:UTe5,spaceGroup:Pc2_1n,id:mp-651772} |
| RD_626201533479_000 | computation | MgSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_626202313586_000 | computation | Reference Data From Materials Project: {formula:Sm3Fe5O12,spaceGroup:Ia-3d,id:mp-19686} |
| RD_626218157755_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_626225541273_000 | computation | Reference Data From Materials Project: {formula:CeCrGe3,spaceGroup:P6_3/mmc,id:mp-20650} |
| RD_626233345323_000 | computation | Reference Data From Materials Project: {formula:Tl2Pt2O7,spaceGroup:Fd-3m,id:mp-13801} |
| RD_626235218537_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pna2_1,id:mp-763061} |
| RD_626235768248_000 | computation | Reference Data From Materials Project: {formula:CsPbBr3,spaceGroup:Pm-3m,id:mp-600089} |
| RD_626272114443_000 | computation | Reference Data From Materials Project: {formula:Sr16Fe6Co2Mo8O45,spaceGroup:P2,id:mp-703320} |
| RD_626274781819_000 | computation | FeSi 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_626287382506_000 | computation | Reference Data From Materials Project: {formula:LiV3O5F3,spaceGroup:Pm,id:mp-765383} |
| RD_626295082735_000 | computation | Reference Data From Materials Project: {formula:Ba3NiSb2O9,spaceGroup:P6_3mc,id:mp-19691} |
| RD_626331487710_000 | computation | Reference Data From Materials Project: {formula:Nd3SbO7,spaceGroup:Ccmm,id:mp-769366} |
| RD_626338268560_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-765702} |
| RD_626355400410_000 | computation | Reference Data From Materials Project: {formula:Be2ReCl,spaceGroup:F-43m,id:mp-631496} |
| RD_626358938847_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe3Ge,spaceGroup:P6_3/mmc,id:mp-21040} |
| RD_626362121088_000 | computation | Reference Data From Materials Project: {formula:CuSnRh2,spaceGroup:Fm-3m,id:mp-30595} |
| RD_626376674114_000 | computation | Reference Data From Materials Project: {formula:Nd12Si5Se28,spaceGroup:P3,id:mp-675363} |
| RD_626389183976_000 | computation | Reference Data From Materials Project: {formula:Ga3Bi5Cl12,spaceGroup:R-3c,id:mp-29075} |
| RD_626411378653_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Fdd2,id:mp-765817} |
| RD_626419391984_000 | computation | Reference Data From Materials Project: {formula:Li11Ti4Mn12O32,spaceGroup:C2,id:mp-765997} |
| RD_626443832318_000 | computation | Reference Data From Materials Project: {formula:KMnP3HO10,spaceGroup:C2/c,id:mp-542842} |
| RD_626458104510_000 | computation | Reference Data From Materials Project: {formula:SiRu,spaceGroup:P2_13,id:mp-189} |
| RD_626461857127_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCr,spaceGroup:Fm-3m,id:mp-864988} |
| RD_626491048181_000 | computation | Cu 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_626497775732_000 | computation | Reference Data From Materials Project: {formula:Li2GdTl,spaceGroup:Fm-3m,id:mp-865349} |
| RD_626500820934_000 | computation | Reference Data From Materials Project: {formula:LiHgPd2,spaceGroup:Fm-3m,id:mp-862737} |
| RD_626510078834_000 | computation | Reference Data From Materials Project: {formula:NaV6O11,spaceGroup:P6_3mc,id:mp-25156} |
| RD_626510357215_000 | computation | Reference Data From Materials Project: {formula:Ba3LaI9,spaceGroup:Pc,id:mp-772034} |
| RD_626519524990_000 | computation | Reference Data From Materials Project: {formula:Ag7AsS6,spaceGroup:P2_13,id:mp-15077} |
| RD_626529404629_000 | computation | Reference Data From Materials Project: {formula:NaPb3,spaceGroup:Pm-3m,id:mp-20555} |
| RD_626535679368_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Pcab,id:mp-561027} |
| RD_626548719607_000 | computation | Reference Data From Materials Project: {formula:Cs2NaTiF6,spaceGroup:R-3m,id:mp-15634} |
| RD_626563695928_000 | computation | Reference Data From Materials Project: {formula:V2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-31774} |
| RD_626568848627_000 | computation | Reference Data From Materials Project: {formula:NiP2,spaceGroup:Pa3,id:mp-22619} |
| RD_626582708183_000 | computation | Reference Data From Materials Project: {formula:Li2MnBPO7,spaceGroup:P2_1/m,id:mp-772263} |
| RD_626611364520_000 | computation | Reference Data From Materials Project: {formula:CaMgHg2,spaceGroup:Fm-3m,id:mp-867144} |
| RD_626624605570_000 | computation | CuTi 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_626639963687_000 | computation | Reference Data From Materials Project: {formula:HfSi2Br,spaceGroup:Fm-3m,id:mp-631455} |
| RD_626646138164_000 | computation | Reference Data From Materials Project: {formula:KHg(PO3)3,spaceGroup:P2_12_12_1,id:mp-14469} |
| RD_626649833993_000 | computation | Reference Data From Materials Project: {formula:ReO3,spaceGroup:P6_322,id:mp-9761} |
| RD_626654314634_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_097352645405_000 and ClusterEnergyAndForces_4atom_Si__TE_097352645405_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_626665302246_000 | computation | Ta in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_626665562254_000 | computation | Reference Data From Materials Project: {formula:Cd(HO)2,spaceGroup:P3m1,id:mp-625557} |
| RD_626672735091_000 | computation | Reference Data From Materials Project: {formula:Li3TiMn4O8,spaceGroup:C2/m,id:mp-771440} |
| RD_626675588809_000 | computation | Reference Data From Materials Project: {formula:K2Na4Ge2O7,spaceGroup:P2_1,id:mp-554107} |
| RD_626682222042_000 | computation | Reference Data From Materials Project: {formula:V4SiSb2,spaceGroup:I4/mcm,id:mp-9398} |
| RD_626701229375_000 | computation | Reference Data From Materials Project: {formula:BaNa4O3,spaceGroup:Cc,id:mp-756084} |
| RD_626718733935_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3SbO8,spaceGroup:P4_332,id:mp-776741} |
| RD_626721554146_000 | computation | Reference Data From Materials Project: {formula:V2PbO6,spaceGroup:Pmnb,id:mp-607031} |
| RD_626758108755_000 | computation | HgTe 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_626764032987_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:Pc,id:mp-775269} |
| RD_626768697741_000 | computation | Reference Data From Materials Project: {formula:ZrCrF6,spaceGroup:Fm-3m,id:mp-555506} |
| RD_626770582263_000 | computation | Reference Data From Materials Project: {formula:SrV10O15,spaceGroup:Cmce,id:mp-19509} |
| RD_626806091565_000 | computation | Reference Data From Materials Project: {formula:Li4VP2O9,spaceGroup:Cmme,id:mp-763388} |
| RD_626810029962_000 | computation | Reference Data From Materials Project: {formula:SrI2,spaceGroup:Pcab,id:mp-23181} |
| RD_626822300156_000 | computation | Reference Data From Materials Project: {formula:TiTc2Mo,spaceGroup:Fm-3m,id:mp-866213} |
| RD_626839885655_000 | computation | Reference Data From Materials Project: {formula:Pr2Be2GeO7,spaceGroup:P-42_1m,id:mp-14415} |
| RD_626841541424_000 | computation | Reference Data From Materials Project: {formula:CeAl4Co,spaceGroup:Pmcm,id:mp-13504} |
| RD_626850744632_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Y, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-9) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_626854792686_000 | computation | Reference Data From Materials Project: {formula:Ti3Sn,spaceGroup:P6_3/mmc,id:mp-21030} |
| RD_626855984155_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_836122267802_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_836122267802_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_626856321338_000 | computation | Reference Data From Materials Project: {formula:BeGaRh2,spaceGroup:Fm-3m,id:mp-862291} |
| RD_626878204443_000 | computation | Reference Data From Materials Project: {formula:RbSc5Te8,spaceGroup:C2/m,id:mp-13336} |
| RD_626881952683_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:C222_1,id:mp-863917} |
| RD_626883811601_000 | computation | AuCu 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_626892753853_000 | computation | Reference Data From Materials Project: {formula:Zr2SbP,spaceGroup:P6_3/mmc,id:mp-5137} |
| RD_626908441250_000 | computation | Reference Data From Materials Project: {formula:Sc2Cu2O5,spaceGroup:Pbn2_1,id:mp-15336} |
| RD_626911160113_000 | computation | Reference Data From Materials Project: {formula:Li3VCr3O8,spaceGroup:C2/m,id:mp-780821} |
| RD_626917971127_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(BO3)2,spaceGroup:P2_1/c,id:mp-771407} |
| RD_626939259186_000 | computation | Reference Data From Materials Project: {formula:TiNiSb,spaceGroup:F-43m,id:mp-581712} |
| RD_626952737364_000 | computation | Reference Data From Materials Project: {formula:Co29O40,spaceGroup:P1,id:mp-705563} |
| RD_626956715038_000 | computation | Reference Data From Materials Project: {formula:NiMoP2,spaceGroup:P6_3/mmc,id:mp-10208} |
| RD_626961455730_000 | computation | CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c (Cu15Si4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_626978787176_000 | computation | Reference Data From Materials Project: {formula:BaVPO6,spaceGroup:P2_1/c,id:mp-25157} |
| RD_626980316667_000 | computation | Reference Data From Materials Project: {formula:CsSc3(CuTe3)2,spaceGroup:C2/m,id:mp-607477} |
| RD_626981437414_000 | computation | Reference Data From Materials Project: {formula:NaPH2OF6,spaceGroup:Pnna,id:mp-767419} |
| RD_626983441525_000 | computation | Reference Data From Materials Project: {formula:K5GaSe4,spaceGroup:Pbca,id:mp-29377} |
| RD_626991862218_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-850095} |
| RD_627019721112_000 | computation | Reference Data From Materials Project: {formula:FeGe,spaceGroup:P2_13,id:mp-21255} |
| RD_627067278768_000 | computation | Reference Data From Materials Project: {formula:Co(NiS2)2,spaceGroup:F2dd,id:mp-674858} |
| RD_627123024717_000 | computation | Reference Data From Materials Project: {formula:Zr5ZnSb3,spaceGroup:P6_3/mcm,id:mp-10870} |
| RD_627147496864_000 | computation | Reference Data From Materials Project: {formula:K3LiTi7O16,spaceGroup:P1,id:mp-755707} |
| RD_627148645308_000 | computation | Reference Data From Materials Project: {formula:LiGa2Ir,spaceGroup:Fm-3m,id:mp-5419} |
| RD_627152092173_000 | computation | Reference Data From Materials Project: {formula:TlCoMo2,spaceGroup:F-43m,id:mp-631559} |
| RD_627157727866_000 | computation | Reference Data From Materials Project: {formula:K5Tl3O,spaceGroup:Ccmm,id:mp-555531} |
| RD_627161460067_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6WO16,spaceGroup:I-43m,id:mp-19145} |
| RD_627175692760_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_528551716137_000 and ClusterEnergyAndForces_3atom_Si__TE_528551716137_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_627178545621_000 | computation | Reference Data From Materials Project: {formula:Sr4Ta2O9,spaceGroup:P2_1/c,id:mp-769246} |
| RD_627189256053_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_627194256266_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_627235229366_000 | computation | Reference Data From Materials Project: {formula:NaVO2,spaceGroup:P-3m1,id:mp-770068} |
| RD_627261345421_000 | computation | Reference Data From Materials Project: {formula:Nd(MnSi)2,spaceGroup:I4/mmm,id:mp-3018} |
| RD_627286029236_000 | computation | Li 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_627304996719_000 | computation | Reference Data From Materials Project: {formula:Rb12Sn8GeO4,spaceGroup:P2_1/c,id:mp-680377} |
| RD_627311147575_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_383948790087_000 and ClusterEnergyAndForces_6atom_Si__TE_383948790087_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_627322070162_000 | computation | Reference Data From Materials Project: {formula:Ho2Ti2O7,spaceGroup:Fd-3m,id:mp-33948} |
| RD_627339996932_000 | computation | Reference Data From Materials Project: {formula:Tl2Ru2O7,spaceGroup:Fd-3m,id:mp-22094} |
| RD_627353021172_000 | computation | Ge in AFLOW crystal prototype A_cF136_227_aeg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_627354334172_000 | computation | Reference Data From Materials Project: {formula:Pd3Pb,spaceGroup:Pm-3m,id:mp-20849} |
| RD_627364003830_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Ni(PO4)6,spaceGroup:P1,id:mp-868758} |
| RD_627386241272_000 | computation | Reference Data From Materials Project: {formula:Cs2LiIr(CN)6,spaceGroup:Fm-3m,id:mp-574653} |
| RD_627388415347_000 | computation | Reference Data From Materials Project: {formula:KP(HO2)2,spaceGroup:Cc,id:mp-757909} |
| RD_627389824498_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_627395031452_000 | computation | Reference Data From Materials Project: {formula:Ga2TeSe2,spaceGroup:I4_1md,id:mp-28423} |
| RD_627401116304_000 | computation | Reference Data From Materials Project: {formula:SrUS2,spaceGroup:I-42d,id:mp-674944} |
| RD_627407018893_000 | computation | Reference Data From Materials Project: {formula:CeCu5,spaceGroup:P6/mmm,id:mp-761} |
| RD_627420317655_000 | computation | Reference Data From Materials Project: {formula:TiGaPt,spaceGroup:P6_3/mmc,id:mp-22662} |
| RD_627424254170_000 | computation | Reference Data From Materials Project: {formula:Pr(BC)2,spaceGroup:P4/mbm,id:mp-10853} |
| RD_627428563362_000 | computation | Reference Data From Materials Project: {formula:CsCrBr3,spaceGroup:P6_3mc,id:mp-27179} |
| RD_627442673230_000 | computation | Reference Data From Materials Project: {formula:Li2MnV4CuO12,spaceGroup:C2,id:mp-775648} |
| RD_627449403408_000 | computation | Reference Data From Materials Project: {formula:Li3La7(FeO8)2,spaceGroup:Cm,id:mp-767978} |
| RD_627452934315_000 | computation | Reference Data From Materials Project: {formula:Cs2TeO3,spaceGroup:P321,id:mp-614803} |
| RD_627455740780_000 | computation | Reference Data From Materials Project: {formula:SICl7,spaceGroup:P2_1/c,id:mp-29264} |
| RD_627484804356_000 | computation | Reference Data From Materials Project: {formula:Yb,spaceGroup:Fm-3m,id:mp-162} |
| RD_627567487963_000 | computation | Reference Data From Materials Project: {formula:Ce2Th2O7,spaceGroup:P-4m2,id:mp-759386} |
| RD_627575006240_000 | computation | Reference Data From Materials Project: {formula:Y3CuGeS7,spaceGroup:P6_3,id:mp-556781} |
| RD_627587117339_000 | computation | Reference Data From Materials Project: {formula:TaCl5,spaceGroup:C2/m,id:mp-29831} |
| RD_627595305320_000 | computation | AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_627605491572_000 | computation | Reference Data From Materials Project: {formula:Li7MgNi7O16,spaceGroup:P-1,id:mp-771050} |
| RD_627618911960_000 | computation | Reference Data From Materials Project: {formula:Er2Co17,spaceGroup:P6_3/mmc,id:mp-2531} |
| RD_627625261108_000 | computation | Reference Data From Materials Project: {formula:TiMn9O20,spaceGroup:C2/m,id:mp-771265} |
| RD_627650119163_000 | computation | Reference Data From Materials Project: {formula:NaMoPO6,spaceGroup:P2_1/c,id:mp-32041} |
| RD_627656304379_000 | computation | Reference Data From Materials Project: {formula:ZrMn2,spaceGroup:Fd-3m,id:mp-2116} |
| RD_627670515764_000 | computation | Reference Data From Materials Project: {formula:Ba6Zn(InCl10)2,spaceGroup:P2_1/c,id:mp-569635} |
| RD_627671012249_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P2_12_12_1,id:mp-757042} |
| RD_627672183967_000 | computation | Reference Data From Materials Project: {formula:PAuCl8,spaceGroup:Imma,id:mp-28387} |
| RD_627673554725_000 | computation | Reference Data From Materials Project: {formula:Yb2CuRh,spaceGroup:Fm-3m,id:mp-865854} |
| RD_627673815463_000 | computation | Reference Data From Materials Project: {formula:La3Al,spaceGroup:Pm-3m,id:mp-10889} |
| RD_627693157496_000 | computation | Reference Data From Materials Project: {formula:K3(FeSe2)2,spaceGroup:Pnma,id:mp-541998} |
| RD_627701655441_000 | computation | Reference Data From Materials Project: {formula:CeCo3,spaceGroup:R-3m,id:mp-570872} |
| RD_627706574454_000 | computation | Reference Data From Materials Project: {formula:TlBiTe2,spaceGroup:R-3m,id:mp-27438} |
| RD_627723668172_000 | computation | Reference Data From Materials Project: {formula:ClO3,spaceGroup:Cc,id:mp-22869} |
| RD_627747617596_000 | computation | Reference Data From Materials Project: {formula:BaNb8O14,spaceGroup:Ccm2_1,id:mp-757688} |
| RD_627801639620_000 | computation | Reference Data From Materials Project: {formula:Ti11BeO20,spaceGroup:P-1,id:mp-780463} |
| RD_627820864139_000 | computation | Reference Data From Materials Project: {formula:ZnB4O7,spaceGroup:Pbca,id:mp-12233} |
| RD_627888492673_000 | computation | Reference Data From Materials Project: {formula:KCr2AgO7,spaceGroup:Pmcn,id:mp-565232} |
| RD_627907532319_000 | computation | Reference Data From Materials Project: {formula:U4O7,spaceGroup:C2/c,id:mp-754893} |
| RD_627925735484_000 | computation | Reference Data From Materials Project: {formula:SrN2,spaceGroup:I4/mmm,id:mp-10564} |
| RD_627934542282_000 | computation | CeO in AFLOW crystal prototype A2B3_mC10_5_c_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_627950609521_000 | computation | Reference Data From Materials Project: {formula:Mn3Nb2ZnO9,spaceGroup:P3c1,id:mp-567090} |
| RD_627988977211_000 | computation | Reference Data From Materials Project: {formula:Th3B2C3,spaceGroup:P2/m,id:mp-3182} |
| RD_628001722635_000 | computation | Reference Data From Materials Project: {formula:Li5Co3(NiO5)2,spaceGroup:P-1,id:mp-771437} |
| RD_628002632579_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlGe)2,spaceGroup:Immm,id:mp-10671} |
| RD_628007614101_000 | computation | Reference Data From Materials Project: {formula:Ac,spaceGroup:P6_3/mmc,id:mp-862690} |
| RD_628008046843_000 | computation | Reference Data From Materials Project: {formula:SiCu3,spaceGroup:P6_3/mmc,id:mp-867317} |
| RD_628013774419_000 | computation | Reference Data From Materials Project: {formula:YBr3,spaceGroup:P6_3/mmc,id:mp-865605} |
| RD_628037100598_000 | computation | Reference Data From Materials Project: {formula:NaAg3S2,spaceGroup:Fd-3m,id:mp-16992} |
| RD_628046156633_000 | computation | Reference Data From Materials Project: {formula:Ba17Tm16Zn8Pt4O57,spaceGroup:I4/m,id:mp-557741} |
| RD_628050419947_000 | computation | Reference Data From Materials Project: {formula:CaZnGe,spaceGroup:P6_3/mmc,id:mp-16263} |
| RD_628054000708_000 | computation | Reference Data From Materials Project: {formula:CsGe,spaceGroup:I4_1/acd,id:mp-866501} |
| RD_628069450756_000 | computation | Reference Data From Materials Project: {formula:U3Si2,spaceGroup:P4/mbm,id:mp-21346} |
| RD_628083723790_000 | computation | Reference Data From Materials Project: {formula:CsCa(NO2)3,spaceGroup:R3,id:mp-757826} |
| RD_628083730623_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_628094966066_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567442} |
| RD_628095879892_000 | computation | Reference Data From Materials Project: {formula:LiFePO5,spaceGroup:Pnma,id:mp-766741} |
| RD_628098147827_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P-1,id:mp-763232} |
| RD_628101145450_000 | computation | Reference Data From Materials Project: {formula:BaThO3,spaceGroup:Pm-3m,id:mp-8037} |
| RD_628139865313_000 | computation | Reference Data From Materials Project: {formula:YTlO2,spaceGroup:R-3m,id:mp-755544} |
| RD_628141951940_000 | computation | Reference Data From Materials Project: {formula:LiMnF5,spaceGroup:Pnmm,id:mp-767588} |
| RD_628155162015_000 | computation | Reference Data From Materials Project: {formula:Na2Si3O7,spaceGroup:P2_1/c,id:mp-556198} |
| RD_628166311319_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:Pm,id:mp-780169} |
| RD_628176860588_000 | computation | FeTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_628202989753_000 | computation | Reference Data From Materials Project: {formula:HgN3,spaceGroup:P2_1/c,id:mp-636839} |
| RD_628251607046_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:C2/c,id:mp-761528} |
| RD_628264682889_000 | computation | Reference Data From Materials Project: {formula:NiC2(SN)2,spaceGroup:C2/m,id:mp-8129} |
| RD_628289374761_000 | computation | Reference Data From Materials Project: {formula:BaTi10O20,spaceGroup:P-1,id:mp-766314} |
| RD_628298954433_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_628326247339_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:Cm2e,id:mp-32428} |
| RD_628343354438_000 | computation | Reference Data From Materials Project: {formula:CeZn3Pd2,spaceGroup:P6/mmm,id:mp-13118} |
| RD_628358943748_000 | computation | Reference Data From Materials Project: {formula:Ag3Pt,spaceGroup:Pm-3m,id:mp-12065} |
| RD_628369606555_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:I-42d,id:mp-585189} |
| RD_628375617708_000 | computation | Reference Data From Materials Project: {formula:La(AuF4)3,spaceGroup:R-3c,id:mp-28993} |
| RD_628399939538_000 | computation | Reference Data From Materials Project: {formula:Al12Tc,spaceGroup:Im3,id:mp-16719} |
| RD_628409485815_000 | computation | Reference Data From Materials Project: {formula:CrO2,spaceGroup:C2/m,id:mp-714929} |
| RD_628422550982_000 | computation | CN in AFLOW crystal prototype A3B4_hP28_159_2c_ab2c (Nierite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_628424459669_000 | computation | Reference Data From Materials Project: {formula:Cs2K2Cd3O5,spaceGroup:P-1,id:mp-650532} |
| RD_628428820181_000 | computation | Reference Data From Materials Project: {formula:CdPt3,spaceGroup:Pm-3m,id:mp-866022} |
| RD_628438384993_000 | computation | Reference Data From Materials Project: {formula:YbPd,spaceGroup:Pm-3m,id:mp-2547} |
| RD_628466173111_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_5,id:mp-758918} |
| RD_628471601708_000 | computation | Reference Data From Materials Project: {formula:Li8V11O22,spaceGroup:P-1,id:mp-768084} |
| RD_628479043195_000 | computation | Reference Data From Materials Project: {formula:La4MgIr,spaceGroup:F-43m,id:mp-570078} |
| RD_628490497334_000 | computation | Reference Data From Materials Project: {formula:Cs7(In2Bi3)2,spaceGroup:P-1,id:mp-581533} |
| RD_628492422593_000 | computation | Reference Data From Materials Project: {formula:CoH12(BrO3)2,spaceGroup:C2/m,id:mp-542452} |
| RD_628494337586_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_628505364317_000 | computation | Reference Data From Materials Project: {formula:NaGd3Ti2(SbO7)2,spaceGroup:P2/c,id:mp-40451} |
| RD_628508303988_000 | computation | Reference Data From Materials Project: {formula:K2RhF6,spaceGroup:P-3m1,id:mp-8018} |
| RD_628510031917_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pm2_1n,id:mp-763822} |
| RD_628544168438_000 | computation | Reference Data From Materials Project: {formula:Li(ReO3)4,spaceGroup:Immm,id:mp-756519} |
| RD_628545558354_000 | computation | Reference Data From Materials Project: {formula:Nb3Se10Br3,spaceGroup:P2_1/c,id:mp-679967} |
| RD_628547252561_000 | computation | Reference Data From Materials Project: {formula:K2InP2S7,spaceGroup:C2/m,id:mp-862780} |
| RD_628547704363_000 | computation | Reference Data From Materials Project: {formula:TbNiO3,spaceGroup:R-3c,id:mp-770347} |
| RD_628557279563_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_628557498732_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(BO3)2,spaceGroup:P1,id:mp-770749} |
| RD_628582409196_000 | computation | Reference Data From Materials Project: {formula:SrCrP2O7,spaceGroup:P2_1/c,id:mp-628967} |
| RD_628598296719_000 | computation | Reference Data From Materials Project: {formula:LuSiCu,spaceGroup:P6_3/mmc,id:mp-8125} |
| RD_628609685453_000 | computation | Reference Data From Materials Project: {formula:Mg3(PO4)2,spaceGroup:P-1,id:mp-554171} |
| RD_628617139737_000 | computation | Reference Data From Materials Project: {formula:ZrMnTlF7,spaceGroup:Ccmm,id:mp-567037} |
| RD_628636023585_000 | computation | Reference Data From Materials Project: {formula:CaMoO3,spaceGroup:P2_1/c,id:mp-607467} |
| RD_628643161168_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CoO8,spaceGroup:R-3m,id:mp-775095} |
| RD_628650270597_000 | computation | Reference Data From Materials Project: {formula:Rb2NaCoF6,spaceGroup:Fm-3m,id:mp-559712} |
| RD_628663771973_000 | computation | Reference Data From Materials Project: {formula:Eu(ErS2)2,spaceGroup:Pmnb,id:mp-541052} |
| RD_628710475714_000 | computation | Reference Data From Materials Project: {formula:FeSb2C6(OF2)6,spaceGroup:P4/mnc,id:mp-19466} |
| RD_628716041958_000 | computation | Reference Data From Materials Project: {formula:CoGe,spaceGroup:P2_13,id:mp-10692} |
| RD_628721270308_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_628723527125_000 | computation | Reference Data From Materials Project: {formula:SmSnPt,spaceGroup:P-62m,id:mp-21007} |
| RD_628748853899_000 | computation | Ne 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_628770094106_000 | computation | Reference Data From Materials Project: {formula:Sn2Rh,spaceGroup:I4/mcm,id:mp-565} |
| RD_628815871589_000 | computation | Reference Data From Materials Project: {formula:Lu2OsPd,spaceGroup:Fm-3m,id:mp-865336} |
| RD_628819662484_000 | computation | Reference Data From Materials Project: {formula:K2PaF7,spaceGroup:C2/c,id:mp-542445} |
| RD_628848888884_000 | computation | Reference Data From Materials Project: {formula:FeNi2(CN)6,spaceGroup:F-43m,id:mp-21498} |
| RD_628850441575_000 | computation | Reference Data From Materials Project: {formula:K4(CoO2)7,spaceGroup:P6_3/m,id:mp-640719} |
| RD_628852819814_000 | computation | Reference Data From Materials Project: {formula:Cs4Zn3F10,spaceGroup:Cmce,id:mp-17951} |
| RD_628856690324_000 | computation | Reference Data From Materials Project: {formula:B,spaceGroup:R-3m,id:mp-161} |
| RD_628863085571_000 | computation | Reference Data From Materials Project: {formula:Si3Sb2O9,spaceGroup:P6_3/m,id:mp-769028} |
| RD_628864527144_000 | computation | Reference Data From Materials Project: {formula:TmAgTe2,spaceGroup:P-3m1,id:mp-12953} |
| RD_628874719511_000 | computation | Reference Data From Materials Project: {formula:Bi(PdO2)2,spaceGroup:P4/nmm,id:mp-25201} |
| RD_628890648592_000 | computation | Reference Data From Materials Project: {formula:Na2Sn3Au,spaceGroup:P6_3/mmc,id:mp-570351} |
| RD_628897449267_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P-1,id:mp-765144} |
| RD_628905963000_000 | computation | Reference Data From Materials Project: {formula:Li2NbF6,spaceGroup:P-31m,id:mp-9752} |
| RD_628923733407_000 | computation | Reference Data From Materials Project: {formula:TlBiP2S7,spaceGroup:P2_1/c,id:mp-556665} |
| RD_628936761355_000 | computation | Reference Data From Materials Project: {formula:Lu2CuOs,spaceGroup:Fm-3m,id:mp-865830} |
| RD_628942860664_000 | computation | Reference Data From Materials Project: {formula:K4Sb2O5,spaceGroup:Pbnm,id:mp-757850} |
| RD_628957483534_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P31c,id:mp-2245} |
| RD_628963501423_000 | computation | Reference Data From Materials Project: {formula:Li2TiFeO4,spaceGroup:Im2m,id:mp-765697} |
| RD_628963614399_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-764009} |
| RD_628974750872_000 | computation | Reference Data From Materials Project: {formula:Na27Ca3Al5(P2O7)12,spaceGroup:P1,id:mp-677638} |
| RD_628980072596_000 | computation | Reference Data From Materials Project: {formula:RbV4O10,spaceGroup:C2/m,id:mp-764947} |
| RD_628999450460_000 | computation | Reference Data From Materials Project: {formula:Ce3Co4Sn13,spaceGroup:Pm-3n,id:mp-21915} |
| RD_629000040520_000 | computation | Reference Data From Materials Project: {formula:Ca11YAl15Cr4SiO48,spaceGroup:C2,id:mp-743917} |
| RD_629008599642_000 | computation | Reference Data From Materials Project: {formula:Ca5Ag3,spaceGroup:I4/mcm,id:mp-31172} |
| RD_629017040485_000 | computation | Reference Data From Materials Project: {formula:SmMnB4,spaceGroup:Pmcb,id:mp-22785} |
| RD_629020440690_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:Ia-3d,id:mp-761336} |
| RD_629020952412_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_629030136253_000 | computation | Reference Data From Materials Project: {formula:K2CuCl3,spaceGroup:Pmnb,id:mp-569952} |
| RD_629112283306_000 | computation | Reference Data From Materials Project: {formula:Cs4TlSbCl12,spaceGroup:I4_1/amd,id:mp-650007} |
| RD_629114070491_000 | computation | Reference Data From Materials Project: {formula:Ni(PS3)2,spaceGroup:C2,id:mp-769218} |
| RD_629117082840_000 | computation | Reference Data From Materials Project: {formula:TiNi,spaceGroup:Pm-3m,id:mp-571} |
| RD_629117493891_000 | computation | Reference Data From Materials Project: {formula:BaY2PdO5,spaceGroup:P4/mbm,id:mp-9656} |
| RD_629125973943_000 | computation | Reference Data From Materials Project: {formula:Sc3Co,spaceGroup:Pcmn,id:mp-27162} |
| RD_629128237422_000 | computation | Reference Data From Materials Project: {formula:WN,spaceGroup:Fm-3m,id:mp-569228} |
| RD_629130547405_000 | computation | Reference Data From Materials Project: {formula:LuAl3,spaceGroup:Pm-3m,id:mp-2805} |
| RD_629130816125_000 | computation | Reference Data From Materials Project: {formula:TbSiRu,spaceGroup:Pmnb,id:mp-20645} |
| RD_629141924490_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:Pc,id:mp-775639} |
| RD_629181184429_000 | computation | Reference Data From Materials Project: {formula:HgS4(NCl)3,spaceGroup:P2_1/c,id:mp-669471} |
| RD_629205595026_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(SiO3)4,spaceGroup:Pnma,id:mp-774444} |
| RD_629213091989_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:P-1,id:mp-759384} |
| RD_629215114076_000 | computation | Reference Data From Materials Project: {formula:Dy3CuGeSe7,spaceGroup:P6_3,id:mp-505558} |
| RD_629227568796_000 | computation | Reference Data From Materials Project: {formula:UN2,spaceGroup:Fm-3m,id:mp-1776} |
| RD_629279856583_000 | computation | Reference Data From Materials Project: {formula:NaGdTiNbO6F,spaceGroup:P4_322,id:mp-42981} |
| RD_629291351524_000 | computation | Reference Data From Materials Project: {formula:LaAgO2,spaceGroup:P6_3/mmc,id:mp-754535} |
| RD_629293137933_000 | computation | Reference Data From Materials Project: {formula:Lu5SbPd2,spaceGroup:I4/mcm,id:mp-15846} |
| RD_629300050062_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:P2_1,id:mp-780854} |
| RD_629307615818_000 | computation | Reference Data From Materials Project: {formula:PuNi2,spaceGroup:Fd-3m,id:mp-30803} |
| RD_629342096511_000 | computation | Reference Data From Materials Project: {formula:Li3VO3F,spaceGroup:P-1,id:mp-764908} |
| RD_629342565947_000 | computation | Reference Data From Materials Project: {formula:SbH3CSCl6O,spaceGroup:P2_1/c,id:mp-561214} |
| RD_629347547928_000 | computation | Reference Data From Materials Project: {formula:Li3MnAl2O6,spaceGroup:P2_1/c,id:mp-770693} |
| RD_629369040281_000 | computation | Reference Data From Materials Project: {formula:CaMnO3,spaceGroup:Pbnm,id:mp-19201} |
| RD_629370022301_000 | computation | Reference Data From Materials Project: {formula:LaIn,spaceGroup:Pm-3m,id:mp-20582} |
| RD_629410327813_000 | computation | Reference Data From Materials Project: {formula:ScCo3B2,spaceGroup:P6/mmm,id:mp-4938} |
| RD_629423615643_000 | computation | Reference Data From Materials Project: {formula:NbN,spaceGroup:Fm-3m,id:mp-1580} |
| RD_629427478106_000 | computation | Reference Data From Materials Project: {formula:CdRuIr,spaceGroup:F-43m,id:mp-631388} |
| RD_629434618398_000 | computation | Reference Data From Materials Project: {formula:PtS2,spaceGroup:P-3m1,id:mp-762} |
| RD_629442102992_000 | computation | OSi in AFLOW crystal prototype A2B_cI36_217_g_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_629445194516_000 | computation | Reference Data From Materials Project: {formula:Rb2NbCuSe4,spaceGroup:Fddd,id:mp-15222} |
| RD_629466038276_000 | computation | Reference Data From Materials Project: {formula:TmCuPbSe3,spaceGroup:Cmc2_1,id:mp-865269} |
| RD_629475186701_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:Pnma,id:mp-764345} |
| RD_629499725472_000 | computation | Reference Data From Materials Project: {formula:Nb5SiSn2,spaceGroup:I4/mcm,id:mp-7557} |
| RD_629503987189_000 | computation | Reference Data From Materials Project: {formula:Bi2Te2O7,spaceGroup:Pbna,id:mp-667426} |
| RD_629518098528_000 | computation | Reference Data From Materials Project: {formula:Sr(FeS2)2,spaceGroup:Pncb,id:mp-530391} |
| RD_629526581000_000 | computation | Reference Data From Materials Project: {formula:La,spaceGroup:Im-3m,id:mp-10023} |
| RD_629527798318_000 | computation | Reference Data From Materials Project: {formula:RbLaNb2O7,spaceGroup:Imcm,id:mp-553965} |
| RD_629531451157_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6,id:mp-559533} |
| RD_629533777077_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(FeO5)2,spaceGroup:P-1,id:mp-767669} |
| RD_629547531761_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:Cc,id:mp-757806} |
| RD_629549437347_000 | computation | Reference Data From Materials Project: {formula:Zn(GaO2)2,spaceGroup:Fd-3m,id:mp-5794} |
| RD_629554339706_000 | computation | Reference Data From Materials Project: {formula:HoAgPb,spaceGroup:P6_3mc,id:mp-31449} |
| RD_629556459590_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_629557044136_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:P6_322,id:mp-13154} |
| RD_629589644411_000 | computation | Reference Data From Materials Project: {formula:Ti2GaC,spaceGroup:P6_3/mmc,id:mp-12537} |
| RD_629608445707_000 | computation | Reference Data From Materials Project: {formula:SbIr,spaceGroup:P6_3/mmc,id:mp-10125} |
| RD_629626882000_000 | computation | Reference Data From Materials Project: {formula:Sm2AlGe3,spaceGroup:Pmnb,id:mp-568449} |
| RD_629633577364_000 | computation | Reference Data From Materials Project: {formula:Mo6PbSe8,spaceGroup:R-3,id:mp-22721} |
| RD_629651565373_000 | computation | Reference Data From Materials Project: {formula:KNaPrTaO5,spaceGroup:P4/nmm,id:mp-861944} |
| RD_629654689453_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P-1,id:mp-767030} |
| RD_629668736771_000 | computation | Reference Data From Materials Project: {formula:Rb2UBr6,spaceGroup:Fm-3m,id:mp-567573} |
| RD_629671634395_000 | computation | Reference Data From Materials Project: {formula:YbRbF3,spaceGroup:Pm-3m,id:mp-6952} |
| RD_629672170995_000 | computation | Reference Data From Materials Project: {formula:LiHf2Re,spaceGroup:Fm-3m,id:mp-861875} |
| RD_629672835398_000 | computation | Reference Data From Materials Project: {formula:CsMgBr3,spaceGroup:P6_3/mmc,id:mp-29750} |
| RD_629699626776_000 | computation | Reference Data From Materials Project: {formula:LiSbPd2,spaceGroup:Fm-3m,id:mp-861736} |
| RD_629703245743_000 | computation | Reference Data From Materials Project: {formula:NaFe2(MoO4)3,spaceGroup:P-1,id:mp-705083} |
| RD_629738360041_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:Pm-3m,id:mp-4551} |
| RD_629751592165_000 | computation | Reference Data From Materials Project: {formula:Fe3S4,spaceGroup:R-3m,id:mp-850016} |
| RD_629752104742_000 | computation | Reference Data From Materials Project: {formula:Ti5Sb3,spaceGroup:Pcmn,id:mp-22033} |
| RD_629754823179_000 | computation | Reference Data From Materials Project: {formula:Li3TiCr2O6,spaceGroup:C2/m,id:mp-782713} |
| RD_629765089566_000 | computation | Reference Data From Materials Project: {formula:Na3Li3N2,spaceGroup:Pm,id:mp-29928} |
| RD_629820980157_000 | computation | Reference Data From Materials Project: {formula:Sr2SnO4,spaceGroup:I4/mmm,id:mp-3376} |
| RD_629823444671_000 | computation | Reference Data From Materials Project: {formula:ZrCuHg2,spaceGroup:F-43m,id:mp-30583} |
| RD_629825492553_000 | computation | Reference Data From Materials Project: {formula:Na2Be(SiO3)2,spaceGroup:Fdd2,id:mp-556013} |
| RD_629831448624_000 | computation | Reference Data From Materials Project: {formula:TiCo2,spaceGroup:Fd-3m,id:mp-695} |
| RD_629837131865_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:C2/c,id:mp-754408} |
| RD_629843422383_000 | computation | Reference Data From Materials Project: {formula:BaCa(FeO2)4,spaceGroup:P-31m,id:mp-18950} |
| RD_629843744631_000 | computation | Reference Data From Materials Project: {formula:ScUS2,spaceGroup:I4_1/amd,id:mp-36052} |
| RD_629859050437_000 | computation | Reference Data From Materials Project: {formula:SrCu2GeSe4,spaceGroup:Cc2m,id:mp-16179} |
| RD_629862718090_000 | computation | Reference Data From Materials Project: {formula:CaPd5,spaceGroup:P6/mmm,id:mp-11826} |
| RD_629884554554_000 | computation | Reference Data From Materials Project: {formula:Bi2B2O7,spaceGroup:P-1,id:mp-753903} |
| RD_629897719675_000 | computation | Reference Data From Materials Project: {formula:ScNiBi,spaceGroup:F-43m,id:mp-30459} |
| RD_629902118171_000 | computation | Reference Data From Materials Project: {formula:Hf3N4,spaceGroup:I-43d,id:mp-11660} |
| RD_629907452619_000 | computation | Reference Data From Materials Project: {formula:Tb6PbSe10,spaceGroup:P1,id:mp-675130} |
| RD_629914657082_000 | computation | Reference Data From Materials Project: {formula:BaP4O11,spaceGroup:P2_1/c,id:mp-779413} |
| RD_629920656530_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763105} |
| RD_629936209824_000 | computation | Reference Data From Materials Project: {formula:NdMgCd2,spaceGroup:Fm-3m,id:mp-866065} |
| RD_629941110750_000 | computation | Reference Data From Materials Project: {formula:H5IO6,spaceGroup:P1,id:mp-626014} |
| RD_629960903631_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:C2mm,id:mp-779242} |
| RD_629976220379_000 | computation | Reference Data From Materials Project: {formula:Na4Pu(MoO4)4,spaceGroup:I4_1/a,id:mp-641281} |
| RD_629987625351_000 | computation | Reference Data From Materials Project: {formula:BH3OF4,spaceGroup:P-1,id:mp-696379} |
| RD_630006708141_000 | computation | Reference Data From Materials Project: {formula:TiTe,spaceGroup:P6_3/mmc,id:mp-567832} |
| RD_630007489787_000 | computation | Reference Data From Materials Project: {formula:GeMo3,spaceGroup:Pm-3n,id:mp-494} |
| RD_630042347674_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570695} |
| RD_630046216676_000 | computation | Reference Data From Materials Project: {formula:TiH12N3F7,spaceGroup:P1,id:mp-684736} |
| RD_630076817433_000 | computation | Reference Data From Materials Project: {formula:USnAu2,spaceGroup:Fm-3m,id:mp-30419} |
| RD_630098926776_000 | computation | Reference Data From Materials Project: {formula:NpGe3,spaceGroup:Pm-3m,id:mp-20365} |
| RD_630126008779_000 | computation | Reference Data From Materials Project: {formula:HfTe2,spaceGroup:P-3m1,id:mp-32887} |
| RD_630139141151_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:Ibmm,id:mp-763702} |
| RD_630198533197_000 | computation | Reference Data From Materials Project: {formula:Ba(NdS2)2,spaceGroup:Pnma,id:mp-866306} |
| RD_630208645042_000 | computation | Reference Data From Materials Project: {formula:La3NbO7,spaceGroup:Cmcm,id:mp-12287} |
| RD_630211972487_000 | computation | Reference Data From Materials Project: {formula:TiFe2Si,spaceGroup:Fm-3m,id:mp-866141} |
| RD_630212380353_000 | computation | Reference Data From Materials Project: {formula:CaMn7O12,spaceGroup:Im3,id:mp-541644} |
| RD_630218866782_000 | computation | Reference Data From Materials Project: {formula:Sr2CdPb,spaceGroup:Fm-3m,id:mp-862721} |
| RD_630225543792_000 | computation | Reference Data From Materials Project: {formula:Y3CuSnS7,spaceGroup:P6_3,id:mp-17747} |
| RD_630236412350_000 | computation | Reference Data From Materials Project: {formula:AgSbO3,spaceGroup:Fd-3m,id:mp-540872} |
| RD_630244229933_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-850244} |
| RD_630248940697_000 | computation | Reference Data From Materials Project: {formula:LiNd2Ga,spaceGroup:Fm-3m,id:mp-865578} |
| RD_630250794710_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P6_5,id:mp-851068} |
| RD_630258198438_000 | computation | Reference Data From Materials Project: {formula:Li3Cu(TeO3)4,spaceGroup:P1,id:mp-761021} |
| RD_630272474169_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_630273547294_000 | computation | Reference Data From Materials Project: {formula:H9C3SeSN2Cl,spaceGroup:P-1,id:mp-558541} |
| RD_630293411650_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-601223} |
| RD_630323905214_000 | computation | Reference Data From Materials Project: {formula:HoNi2B2C,spaceGroup:I4/mmm,id:mp-6646} |
| RD_630324083163_000 | computation | Reference Data From Materials Project: {formula:K2Bi3F11,spaceGroup:P1,id:mp-675978} |
| RD_630327230681_000 | computation | Reference Data From Materials Project: {formula:LuNi2Sn,spaceGroup:Fm-3m,id:mp-11492} |
| RD_630333354234_000 | computation | Reference Data From Materials Project: {formula:Eu3(AsS4)2,spaceGroup:R-3c,id:mp-559134} |
| RD_630347944471_000 | computation | Reference Data From Materials Project: {formula:V2P2H4O11,spaceGroup:P2_1/c,id:mp-744747} |
| RD_630354642187_000 | computation | Reference Data From Materials Project: {formula:Al6SnTe10,spaceGroup:P3_121,id:mp-530331} |
| RD_630368822835_000 | computation | Reference Data From Materials Project: {formula:Ag3AsO4,spaceGroup:P-43n,id:mp-5408} |
| RD_630386961951_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_630411096700_000 | computation | Reference Data From Materials Project: {formula:Li5BiO4,spaceGroup:Pbca,id:mp-769040} |
| RD_630411594954_000 | computation | Reference Data From Materials Project: {formula:Mn6Ni16As7,spaceGroup:Fm-3m,id:mp-21628} |
| RD_630412907803_000 | computation | Reference Data From Materials Project: {formula:MnSe,spaceGroup:P6_3/mmc,id:mp-10204} |
| RD_630414317537_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5O8,spaceGroup:R-3m,id:mp-771942} |
| RD_630437399507_000 | computation | Reference Data From Materials Project: {formula:Eu2SeO2,spaceGroup:P-3m1,id:mp-754655} |
| RD_630453962358_000 | computation | Reference Data From Materials Project: {formula:Pr9Be4O20,spaceGroup:P1,id:mp-675648} |
| RD_630456527976_000 | computation | Reference Data From Materials Project: {formula:MgTe,spaceGroup:P6_3mc,id:mp-1039} |
| RD_630480255374_000 | computation | Reference Data From Materials Project: {formula:KMn2P2HO9,spaceGroup:P2_1/m,id:mp-763582} |
| RD_630480817751_000 | computation | Reference Data From Materials Project: {formula:LiYSn,spaceGroup:P6_3mc,id:mp-504790} |
| RD_630486146251_000 | computation | Reference Data From Materials Project: {formula:Li7Co(OF)3,spaceGroup:P1,id:mp-763913} |
| RD_630494131133_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_522,id:mp-554243} |
| RD_630509006527_000 | computation | Reference Data From Materials Project: {formula:Pr2Mo4O15,spaceGroup:P-1,id:mp-565651} |
| RD_630509913451_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2FeSi4BHO16,spaceGroup:P-1,id:mp-540713} |
| RD_630516389945_000 | computation | Reference Data From Materials Project: {formula:ThNF,spaceGroup:R-3m,id:mp-8226} |
| RD_630527428784_000 | computation | Reference Data From Materials Project: {formula:NdZnAsO,spaceGroup:P4/nmm,id:mp-7061} |
| RD_630533681433_000 | computation | Reference Data From Materials Project: {formula:Se2S(NCl)2,spaceGroup:Pcab,id:mp-559231} |
| RD_630536634950_000 | computation | Reference Data From Materials Project: {formula:Hf(Te4Cl3)2,spaceGroup:P-1,id:mp-29708} |
| RD_630538859424_000 | computation | Reference Data From Materials Project: {formula:Ba2MgO3,spaceGroup:C2/c,id:mp-779511} |
| RD_630600926813_000 | computation | Reference Data From Materials Project: {formula:ZnBP2H4NO8,spaceGroup:P-1,id:mp-24657} |
| RD_630601562598_000 | computation | Reference Data From Materials Project: {formula:NiO,spaceGroup:Fm-3m,id:mp-715434} |
| RD_630605643565_000 | computation | Reference Data From Materials Project: {formula:La2WO6,spaceGroup:P2_12_12_1,id:mp-779849} |
| RD_630643546538_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:Pm-3m,id:mp-53} |
| RD_630662499527_000 | computation | Reference Data From Materials Project: {formula:GdMg(BO2)5,spaceGroup:P2_1/c,id:mp-556905} |
| RD_630670196626_000 | computation | AlNi in AFLOW crystal prototype A3B5_oC16_65_ah_bej (Ga3Pt5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_630688244885_000 | computation | Reference Data From Materials Project: {formula:NdTlSe2,spaceGroup:R-3m,id:mp-568588} |
| RD_630692896456_000 | computation | Reference Data From Materials Project: {formula:Pr(MoO2)6,spaceGroup:I4/m,id:mp-628306} |
| RD_630719353266_000 | computation | Reference Data From Materials Project: {formula:Tl2TeCl6,spaceGroup:Fm-3m,id:mp-27833} |
| RD_630729636759_000 | computation | CuZr in AFLOW crystal prototype AB_mC16_8_2ab_2ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_630742847358_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2Fe3O10,spaceGroup:P-1,id:mp-765750} |
| RD_630751150939_000 | computation | Tb in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_630751681390_000 | computation | Reference Data From Materials Project: {formula:LiSm2IrO6,spaceGroup:P2_1/c,id:mp-11904} |
| RD_630754200520_000 | computation | Reference Data From Materials Project: {formula:Te4Mo(OF4)5,spaceGroup:P2_1/c,id:mp-578688} |
| RD_630786602863_000 | computation | Reference Data From Materials Project: {formula:KCu(BiS2)2,spaceGroup:Cmc2_1,id:mp-558063} |
| RD_630816861059_000 | computation | Reference Data From Materials Project: {formula:Dy2InGe2,spaceGroup:P4/mbm,id:mp-569877} |
| RD_630821294344_000 | computation | Reference Data From Materials Project: {formula:CsGaCl4,spaceGroup:Pmcn,id:mp-608516} |
| RD_630838137780_000 | computation | Reference Data From Materials Project: {formula:KH2I3O,spaceGroup:Pc,id:mp-696649} |
| RD_630847515586_000 | computation | Reference Data From Materials Project: {formula:Na4C2O5,spaceGroup:Cm,id:mp-37947} |
| RD_630882233054_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co3(SbO8)2,spaceGroup:Cm,id:mp-763102} |
| RD_630893757615_000 | computation | Reference Data From Materials Project: {formula:CsB3O5,spaceGroup:P2_12_12_1,id:mp-3977} |
| RD_630934740343_000 | computation | Reference Data From Materials Project: {formula:RbMo3Br7,spaceGroup:Cc,id:mp-676313} |
| RD_630947177507_000 | computation | Reference Data From Materials Project: {formula:Li7W5O16,spaceGroup:P1,id:mp-771579} |
| RD_630951345792_000 | computation | Reference Data From Materials Project: {formula:Li5Cu6(P2O7)4,spaceGroup:P-1,id:mp-772084} |
| RD_630954384177_000 | computation | Reference Data From Materials Project: {formula:RbCrCl3,spaceGroup:C2,id:mp-568864} |
| RD_630963257869_000 | computation | OSi in AFLOW crystal prototype A2B_tP48_85_4g_2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_630970667733_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-4m2,id:mp-639682} |
| RD_631002631669_000 | computation | Reference Data From Materials Project: {formula:U(MoO4)2,spaceGroup:P3,id:mp-704406} |
| RD_631018010508_000 | computation | Reference Data From Materials Project: {formula:Li2GaPt,spaceGroup:F-43m,id:mp-3726} |
| RD_631019964508_000 | computation | Reference Data From Materials Project: {formula:Na14Ni2O9,spaceGroup:P-3,id:mp-764496} |
| RD_631039256920_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:P3m1,id:mp-705626} |
| RD_631060794222_000 | computation | Reference Data From Materials Project: {formula:K2Mg(PSe3)2,spaceGroup:P2_1/c,id:mp-11643} |
| RD_631082955342_000 | computation | Hg in AFLOW crystal prototype A_mC2_12_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_631097428177_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(PO4)3,spaceGroup:P2/c,id:mp-759390} |
| RD_631126905768_000 | computation | Reference Data From Materials Project: {formula:LaMgTl,spaceGroup:P-62m,id:mp-11985} |
| RD_631127697285_000 | computation | Reference Data From Materials Project: {formula:Nd4(SBr2)3,spaceGroup:C2/c,id:mp-555088} |
| RD_631136194981_000 | computation | Reference Data From Materials Project: {formula:Cs3P6N11,spaceGroup:P4_132,id:mp-16108} |
| RD_631146960889_000 | computation | Reference Data From Materials Project: {formula:CaSiPt,spaceGroup:Pmnb,id:mp-8983} |
| RD_631161226332_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_631163509216_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P2/c,id:mp-759943} |
| RD_631164686322_000 | computation | Reference Data From Materials Project: {formula:BaCu2GeS4,spaceGroup:P3_121,id:mp-17947} |
| RD_631181437137_000 | computation | Reference Data From Materials Project: {formula:Ce(PRu)2,spaceGroup:I4/mmm,id:mp-574244} |
| RD_631202757264_000 | computation | Reference Data From Materials Project: {formula:Tl2Ru2O7,spaceGroup:Fd-3m,id:mp-22094} |
| RD_631224993184_000 | computation | Reference Data From Materials Project: {formula:GaRu,spaceGroup:Pm-3m,id:mp-22320} |
| RD_631236040929_000 | computation | Reference Data From Materials Project: {formula:RbCl,spaceGroup:Fm-3m,id:mp-23295} |
| RD_631278693725_000 | computation | NiZr in AFLOW crystal prototype AB2_tI12_140_a_h (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_631280767578_000 | computation | Reference Data From Materials Project: {formula:YTaO4,spaceGroup:C2/c,id:mp-559289} |
| RD_631290008680_000 | computation | Reference Data From Materials Project: {formula:Sr4GaCN5,spaceGroup:P2_1/c,id:mp-672334} |
| RD_631310015990_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P2_1,id:mp-771405} |
| RD_631339017273_000 | computation | Reference Data From Materials Project: {formula:Cs2Sn(GeO3)3,spaceGroup:P6_3/m,id:mp-540707} |
| RD_631366100154_000 | computation | Reference Data From Materials Project: {formula:Y5S7,spaceGroup:C2/m,id:mp-15670} |
| RD_631370071877_000 | computation | Reference Data From Materials Project: {formula:Ti2AlN,spaceGroup:P6_3/mmc,id:mp-4978} |
| RD_631407080920_000 | computation | Reference Data From Materials Project: {formula:Sr3Te4O11,spaceGroup:P-1,id:mp-30026} |
| RD_631426713929_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:F-43m,id:mp-20012} |
| RD_631445652180_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:P4/n,id:mp-766154} |
| RD_631447346911_000 | computation | Reference Data From Materials Project: {formula:Cs4Ni3F10,spaceGroup:Cmce,id:mp-558142} |
| RD_631456981366_000 | computation | Reference Data From Materials Project: {formula:LiFePO5,spaceGroup:P-1,id:mp-868375} |
| RD_631457917763_000 | computation | Reference Data From Materials Project: {formula:Ga2CoRu,spaceGroup:Fm-3m,id:mp-865779} |
| RD_631468391858_000 | computation | Reference Data From Materials Project: {formula:Na2Tl2B10O17,spaceGroup:C2/c,id:mp-554657} |
| RD_631468417420_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_631474249285_000 | computation | Reference Data From Materials Project: {formula:Na2ZrCo(P2O7)2,spaceGroup:P1,id:mp-19187} |
| RD_631524525103_000 | computation | Reference Data From Materials Project: {formula:Li3V3FeO8,spaceGroup:C2/m,id:mp-771072} |
| RD_631589254152_000 | computation | Reference Data From Materials Project: {formula:FeTe2,spaceGroup:Pmnn,id:mp-19880} |
| RD_631591483371_000 | computation | Reference Data From Materials Project: {formula:K3N,spaceGroup:P6_3/mcm,id:mp-11801} |
| RD_631609581255_000 | computation | Reference Data From Materials Project: {formula:K2P2H2O7,spaceGroup:P2_1/m,id:mp-699445} |
| RD_631615889945_000 | computation | Reference Data From Materials Project: {formula:Ti2AlRe,spaceGroup:Fm-3m,id:mp-861640} |
| RD_631628978551_000 | computation | Reference Data From Materials Project: {formula:Ba5Y3Br19,spaceGroup:P-1,id:mp-868000} |
| RD_631637953071_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-762561} |
| RD_631646115312_000 | computation | Reference Data From Materials Project: {formula:CeH14Cl3O7,spaceGroup:P-1,id:mp-505786} |
| RD_631651917317_000 | computation | Reference Data From Materials Project: {formula:Li4V3OF11,spaceGroup:P1,id:mp-777940} |
| RD_631656517838_000 | computation | Reference Data From Materials Project: {formula:MnSnRu2,spaceGroup:Fm-3m,id:mp-864971} |
| RD_631658316956_000 | computation | Reference Data From Materials Project: {formula:CaSnF6,spaceGroup:Fm-3m,id:mp-8224} |
| RD_631661311417_000 | computation | Reference Data From Materials Project: {formula:BaMoO4,spaceGroup:I4_1/a,id:mp-19276} |
| RD_631678300373_000 | computation | Reference Data From Materials Project: {formula:Ba(CuSe)2,spaceGroup:Pmnb,id:mp-4473} |
| RD_631687094680_000 | computation | Reference Data From Materials Project: {formula:K3(NiO2)2,spaceGroup:Ccmm,id:mp-32340} |
| RD_631690254692_000 | computation | Reference Data From Materials Project: {formula:ScCo2,spaceGroup:Fd-3m,id:mp-253} |
| RD_631692121960_000 | computation | Reference Data From Materials Project: {formula:Ba2YRuO6,spaceGroup:Fm-3m,id:mp-6428} |
| RD_631695790456_000 | computation | Reference Data From Materials Project: {formula:Mn3Ir,spaceGroup:P6_3/mmc,id:mp-864735} |
| RD_631708797003_000 | computation | Reference Data From Materials Project: {formula:SiBPb,spaceGroup:F-43m,id:mp-631526} |
| RD_631721551061_000 | computation | Reference Data From Materials Project: {formula:MgTe(PbO3)2,spaceGroup:Fm-3m,id:mp-21309} |
| RD_631730196938_000 | computation | Reference Data From Materials Project: {formula:HgPd3,spaceGroup:Pm-3m,id:mp-863720} |
| RD_631742923461_000 | computation | Reference Data From Materials Project: {formula:CrCl3,spaceGroup:P3_212,id:mp-569890} |
| RD_631751149036_000 | computation | Reference Data From Materials Project: {formula:H2O2,spaceGroup:P4_12_12,id:mp-28015} |
| RD_631755071898_000 | computation | Reference Data From Materials Project: {formula:YAlNi,spaceGroup:P-62m,id:mp-13095} |
| RD_631755939331_000 | computation | Reference Data From Materials Project: {formula:Pb(BrO3)2,spaceGroup:C2/c,id:mp-754665} |