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_247124040863_000 | computation | Reference Data From Materials Project: {formula:MnHO2,spaceGroup:Pbnm,id:mp-626314} |
| RD_247136321466_000 | computation | Reference Data From Materials Project: {formula:Fe7(Ni3O8)2,spaceGroup:C2/m,id:mp-850113} |
| RD_247165117650_000 | computation | Reference Data From Materials Project: {formula:Sb2H4AuF16,spaceGroup:P-1,id:mp-760678} |
| RD_247184976805_000 | computation | Reference Data From Materials Project: {formula:MgH2,spaceGroup:Pc2_1b,id:mp-569051} |
| RD_247185708059_000 | computation | Reference Data From Materials Project: {formula:NdS,spaceGroup:Fm-3m,id:mp-1748} |
| RD_247192330830_000 | computation | Reference Data From Materials Project: {formula:Rb2BeF4,spaceGroup:Pmnb,id:mp-3009} |
| RD_247194203222_000 | computation | Reference Data From Materials Project: {formula:MgCrF6,spaceGroup:R-3,id:mp-554955} |
| RD_247211701947_000 | computation | Reference Data From Materials Project: {formula:Sc2Sb,spaceGroup:P4/nmm,id:mp-7192} |
| RD_247228678283_000 | computation | Reference Data From Materials Project: {formula:Ho3Fe5O12,spaceGroup:Ia-3d,id:mp-781609} |
| RD_247234496630_000 | computation | Reference Data From Materials Project: {formula:BaCdO2,spaceGroup:Pmnb,id:mp-7899} |
| RD_247236154179_000 | computation | Reference Data From Materials Project: {formula:Li13Si4,spaceGroup:Pmcb,id:mp-672287} |
| RD_247246403486_000 | computation | Reference Data From Materials Project: {formula:ErNi3Ge2,spaceGroup:P6/m,id:mp-570035} |
| RD_247256444171_000 | computation | Reference Data From Materials Project: {formula:KPHO3F,spaceGroup:P2_1,id:mp-758619} |
| RD_247266303971_000 | computation | Reference Data From Materials Project: {formula:Rb2MnF6,spaceGroup:P6_3mc,id:mp-558133} |
| RD_247275221613_000 | computation | FePt 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_247293977963_000 | computation | Reference Data From Materials Project: {formula:Sr5(InSb3)2,spaceGroup:Pmcb,id:mp-649033} |
| RD_247302442443_000 | computation | Reference Data From Materials Project: {formula:ZrAlPt2,spaceGroup:P6_3/mmc,id:mp-10906} |
| RD_247307003092_000 | computation | Reference Data From Materials Project: {formula:CaSc2O4,spaceGroup:Pmnb,id:mp-4056} |
| RD_247313545811_000 | computation | Reference Data From Materials Project: {formula:LiYF4,spaceGroup:P2/c,id:mp-3941} |
| RD_247324626111_000 | computation | Reference Data From Materials Project: {formula:SbO2,spaceGroup:Fd-3m,id:mp-22071} |
| RD_247329432352_000 | computation | Reference Data From Materials Project: {formula:ZnAgAs,spaceGroup:F-43m,id:mp-34611} |
| RD_247346342570_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_247377312961_000 | computation | Reference Data From Materials Project: {formula:Ac2CuIr,spaceGroup:Fm-3m,id:mp-861883} |
| RD_247394388837_000 | computation | Reference Data From Materials Project: {formula:Li2CdPb,spaceGroup:Fm-3m,id:mp-11305} |
| RD_247395014286_000 | computation | Reference Data From Materials Project: {formula:UP2(PbO5)2,spaceGroup:P-1,id:mp-22551} |
| RD_247408100415_000 | computation | Reference Data From Materials Project: {formula:Fe3SnC,spaceGroup:Pm-3m,id:mp-21850} |
| RD_247408284930_000 | computation | Reference Data From Materials Project: {formula:Co2Mo4N,spaceGroup:Fd-3m,id:mp-644838} |
| RD_247414276929_000 | computation | Reference Data From Materials Project: {formula:Tb2(WO4)3,spaceGroup:C2/c,id:mp-770351} |
| RD_247434267274_000 | computation | Reference Data From Materials Project: {formula:K2TiF6,spaceGroup:P-3m1,id:mp-3970} |
| RD_247434542989_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3CoO8,spaceGroup:P-1,id:mp-770234} |
| RD_247437077292_000 | computation | Reference Data From Materials Project: {formula:Gd3OsO7,spaceGroup:Cmcm,id:mp-16825} |
| RD_247438574610_000 | computation | Reference Data From Materials Project: {formula:LiNbSn3(PO4)6,spaceGroup:R3,id:mp-767091} |
| RD_247449990056_000 | computation | Reference Data From Materials Project: {formula:DyH2,spaceGroup:Fm-3m,id:mp-24151} |
| RD_247483545874_000 | computation | Reference Data From Materials Project: {formula:Cr23C6,spaceGroup:Fm-3m,id:mp-723} |
| RD_247489691418_000 | computation | Reference Data From Materials Project: {formula:PrMo5O8,spaceGroup:P2_1/c,id:mp-19527} |
| RD_247491194814_000 | computation | Reference Data From Materials Project: {formula:TmMgHg2,spaceGroup:Fm-3m,id:mp-865981} |
| RD_247491859161_000 | computation | Reference Data From Materials Project: {formula:EuBO3,spaceGroup:P-1,id:mp-22030} |
| RD_247498332374_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:Pc,id:mp-767915} |
| RD_247519649707_000 | computation | Reference Data From Materials Project: {formula:TmNiO3,spaceGroup:Pbnm,id:mp-19002} |
| RD_247526150323_000 | computation | Reference Data From Materials Project: {formula:Zr3Ag,spaceGroup:Pm-3m,id:mp-30362} |
| RD_247528485223_000 | computation | Reference Data From Materials Project: {formula:Li9Mn3(WO4)7,spaceGroup:R3m,id:mp-777686} |
| RD_247531159876_000 | computation | Reference Data From Materials Project: {formula:NaBiO3,spaceGroup:R-3,id:mp-23054} |
| RD_247532200384_000 | computation | Reference Data From Materials Project: {formula:CeRh2,spaceGroup:Fd-3m,id:mp-951} |
| RD_247536421698_000 | computation | Reference Data From Materials Project: {formula:K2HI2ClO6,spaceGroup:Pca2_1,id:mp-733853} |
| RD_247537853558_000 | computation | Reference Data From Materials Project: {formula:MgCd3,spaceGroup:P6_3/mmc,id:mp-30491} |
| RD_247538066862_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Ni3(SbO8)2,spaceGroup:Cm,id:mp-762169} |
| RD_247541916440_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3P9O28,spaceGroup:P-1,id:mp-779220} |
| RD_247550595175_000 | computation | Reference Data From Materials Project: {formula:Co2S3,spaceGroup:I4_1/amd,id:mp-684732} |
| RD_247557840198_000 | computation | Reference Data From Materials Project: {formula:AgI2,spaceGroup:P-4m2,id:mp-33154} |
| RD_247568552497_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_562209715862_000 and ClusterEnergyAndForces_3atom_Si__TE_562209715862_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_247590914117_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)3,spaceGroup:P1,id:mp-771372} |
| RD_247596205073_000 | computation | Reference Data From Materials Project: {formula:Co3Mo3N,spaceGroup:Fd-3m,id:mp-22166} |
| RD_247596686884_000 | computation | Reference Data From Materials Project: {formula:LuGaO3,spaceGroup:P6_3cm,id:mp-768505} |
| RD_247610470061_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:Pbnm,id:mp-4387} |
| RD_247616374405_000 | computation | Reference Data From Materials Project: {formula:Li2BiP3O10,spaceGroup:P2_1/m,id:mp-759915} |
| RD_247619140707_000 | computation | Reference Data From Materials Project: {formula:HfCu3,spaceGroup:Fm-3m,id:mp-865176} |
| RD_247623358859_000 | computation | Reference Data From Materials Project: {formula:NpF3,spaceGroup:P6_3/mmc,id:mp-14107} |
| RD_247638131271_000 | computation | Reference Data From Materials Project: {formula:Hf3Al3C5,spaceGroup:P6_3/mmc,id:mp-642493} |
| RD_247651626480_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764672} |
| RD_247657305640_000 | computation | Reference Data From Materials Project: {formula:KBi6IO9,spaceGroup:Ia-3d,id:mp-558501} |
| RD_247660109485_000 | computation | Reference Data From Materials Project: {formula:Cu3Mo2O9,spaceGroup:P2_1nb,id:mp-649957} |
| RD_247673584092_000 | computation | TeZn in AFLOW crystal prototype AB_oC8_63_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': 2} |
| RD_247678127335_000 | computation | Reference Data From Materials Project: {formula:TiIr3,spaceGroup:Pm-3m,id:mp-1089} |
| RD_247694411427_000 | computation | Reference Data From Materials Project: {formula:LiIn2Ru,spaceGroup:Fm-3m,id:mp-672340} |
| RD_247713681251_000 | computation | Reference Data From Materials Project: {formula:GdH3,spaceGroup:P-3c1,id:mp-505686} |
| RD_247718203450_000 | computation | SZn in AFLOW crystal prototype AB_hP56_156_10a9b9c_10a9b9c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_247719682487_000 | computation | Reference Data From Materials Project: {formula:NaSb3(PO5)2,spaceGroup:Pbc2_1,id:mp-561062} |
| RD_247795957625_000 | computation | Reference Data From Materials Project: {formula:Ce(Al2Fe)4,spaceGroup:I4/mmm,id:mp-16486} |
| RD_247806251325_000 | computation | Reference Data From Materials Project: {formula:Sc2(PO4)3,spaceGroup:P2_1/c,id:mp-775184} |
| RD_247808279971_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P3_121,id:mp-776705} |
| RD_247834002625_000 | computation | Reference Data From Materials Project: {formula:V2Ga8Cu3,spaceGroup:I-43d,id:mp-570621} |
| RD_247843422270_000 | computation | Reference Data From Materials Project: {formula:YbCuSb,spaceGroup:P6_3mc,id:mp-11701} |
| RD_247860606934_000 | computation | Li 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_247867204629_000 | computation | Reference Data From Materials Project: {formula:LiNbCoO4,spaceGroup:Imma,id:mp-775532} |
| RD_247867339476_000 | computation | Reference Data From Materials Project: {formula:Zr2P2WO12,spaceGroup:Pbna,id:mp-19618} |
| RD_247882914356_000 | computation | Reference Data From Materials Project: {formula:Na6V2C4SO16,spaceGroup:Fd3,id:mp-853191} |
| RD_247918407733_000 | computation | Reference Data From Materials Project: {formula:Ga17Rh10,spaceGroup:P-4c2,id:mp-30665} |
| RD_247927033702_000 | computation | Reference Data From Materials Project: {formula:K3GaTe3,spaceGroup:P2_1/c,id:mp-541688} |
| RD_247939405825_000 | computation | Reference Data From Materials Project: {formula:Ce9(Ni13P6)2,spaceGroup:P-6m2,id:mp-649704} |
| RD_247953148783_000 | computation | Reference Data From Materials Project: {formula:HoTiO3,spaceGroup:Pcmn,id:mp-755236} |
| RD_247962907580_000 | computation | Reference Data From Materials Project: {formula:BaB4O7,spaceGroup:P2_1/c,id:mp-27692} |
| RD_247973699135_000 | computation | Reference Data From Materials Project: {formula:LiMgIn(MoO4)3,spaceGroup:P-1,id:mp-566467} |
| RD_247981563451_000 | computation | Reference Data From Materials Project: {formula:LiSnIr2,spaceGroup:Fm-3m,id:mp-864768} |
| RD_247989023963_000 | computation | Reference Data From Materials Project: {formula:UH16C4(NO3)4,spaceGroup:P2_1/c,id:mp-738654} |
| RD_247994624086_000 | computation | Reference Data From Materials Project: {formula:Ba(AlS2)2,spaceGroup:Pa3,id:mp-14246} |
| RD_248003544824_000 | computation | Reference Data From Materials Project: {formula:La2Th2O7,spaceGroup:P-4m2,id:mp-753156} |
| RD_248015211767_000 | computation | Reference Data From Materials Project: {formula:SrN,spaceGroup:C2/m,id:mp-29973} |
| RD_248029838612_000 | computation | Reference Data From Materials Project: {formula:Tb2KCu(MoO4)4,spaceGroup:C2/c,id:mp-699636} |
| RD_248033721096_000 | computation | Reference Data From Materials Project: {formula:La5Ti4O15,spaceGroup:P-3c1,id:mp-28801} |
| RD_248047802904_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CoO8,spaceGroup:R3m,id:mp-771098} |
| RD_248057080518_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_248063614405_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_248078412937_000 | computation | Reference Data From Materials Project: {formula:Fe7W6,spaceGroup:R-3m,id:mp-1473} |
| RD_248078787599_000 | computation | Reference Data From Materials Project: {formula:Y3(SiRh)2,spaceGroup:Pbcm,id:mp-504772} |
| RD_248081495399_000 | computation | Reference Data From Materials Project: {formula:LiY2Ru,spaceGroup:Fm-3m,id:mp-862673} |
| RD_248085110276_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:Cc,id:mp-32021} |
| RD_248088417803_000 | computation | Reference Data From Materials Project: {formula:Na3Fe5O9,spaceGroup:C2/c,id:mp-559275} |
| RD_248137502383_000 | computation | Reference Data From Materials Project: {formula:CaAl2,spaceGroup:Fd-3m,id:mp-2404} |
| RD_248146302673_000 | computation | Reference Data From Materials Project: {formula:MgSe,spaceGroup:F-43m,id:mp-13031} |
| RD_248181910806_000 | computation | Reference Data From Materials Project: {formula:NiAs,spaceGroup:P6_3/mmc,id:mp-2347} |
| RD_248182736578_000 | computation | Reference Data From Materials Project: {formula:VCrO4,spaceGroup:C2/m,id:mp-19688} |
| RD_248183975070_000 | computation | Reference Data From Materials Project: {formula:MnP2PbO7,spaceGroup:P2_1/c,id:mp-561884} |
| RD_248185172126_000 | computation | Reference Data From Materials Project: {formula:SrLa7Cu4(SnO6)4,spaceGroup:Pm,id:mp-694970} |
| RD_248188409566_000 | computation | Reference Data From Materials Project: {formula:TbSF,spaceGroup:P4/nmm,id:mp-10930} |
| RD_248192492951_000 | computation | Reference Data From Materials Project: {formula:CaB4O7,spaceGroup:P2_1nm,id:mp-11000} |
| RD_248220454349_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:P-1,id:mp-770297} |
| RD_248222791520_000 | computation | Reference Data From Materials Project: {formula:LiMgTl2,spaceGroup:Fm-3m,id:mp-864597} |
| RD_248238146676_000 | computation | Reference Data From Materials Project: {formula:LiPrO2,spaceGroup:P2_1/c,id:mp-10620} |
| RD_248246666069_000 | computation | Reference Data From Materials Project: {formula:ScOF,spaceGroup:P2_1/c,id:mp-4661} |
| RD_248270651180_000 | computation | Reference Data From Materials Project: {formula:Er3B5O12,spaceGroup:Pncm,id:mp-560278} |
| RD_248270994016_000 | computation | Reference Data From Materials Project: {formula:UCdO4,spaceGroup:Cmmm,id:mp-545598} |
| RD_248273434501_000 | computation | Reference Data From Materials Project: {formula:Y4Cu2O7,spaceGroup:C2/m,id:mp-755210} |
| RD_248285844821_000 | computation | Reference Data From Materials Project: {formula:TiV2O7,spaceGroup:Pa3,id:mp-761307} |
| RD_248288774274_000 | computation | Reference Data From Materials Project: {formula:TaCrO4,spaceGroup:Pbcn,id:mp-762473} |
| RD_248289492470_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr3(FeO8)2,spaceGroup:P1,id:mp-776639} |
| RD_248367899050_000 | computation | Reference Data From Materials Project: {formula:Rb2RuO4,spaceGroup:Pmnb,id:mp-542697} |
| RD_248375360672_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2O5,spaceGroup:Pcnb,id:mp-781948} |
| RD_248378095517_000 | computation | Reference Data From Materials Project: {formula:Li8TiO6,spaceGroup:P6_3cm,id:mp-772521} |
| RD_248379800837_000 | computation | Reference Data From Materials Project: {formula:LiErAu2,spaceGroup:Fm-3m,id:mp-862599} |
| RD_248389988808_000 | computation | Reference Data From Materials Project: {formula:CeCdAg2,spaceGroup:Fm-3m,id:mp-865552} |
| RD_248391275167_000 | computation | Reference Data From Materials Project: {formula:NbZnRu2,spaceGroup:Fm-3m,id:mp-864840} |
| RD_248392466180_000 | computation | Reference Data From Materials Project: {formula:Mg3BeAl8O16,spaceGroup:P6_3mc,id:mp-554018} |
| RD_248400777106_000 | computation | Reference Data From Materials Project: {formula:TiZn2O4,spaceGroup:P4_122,id:mp-542737} |
| RD_248422119665_000 | computation | Reference Data From Materials Project: {formula:LiUPO6,spaceGroup:P-1,id:mp-561098} |
| RD_248434782265_000 | computation | Reference Data From Materials Project: {formula:Cs2CdI4,spaceGroup:Pmnb,id:mp-568134} |
| RD_248452064463_000 | computation | CaZn in AFLOW crystal prototype AB5_hP6_191_a_cg (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_248455250386_000 | computation | Reference Data From Materials Project: {formula:NdAs2,spaceGroup:P2_1/c,id:mp-13961} |
| RD_248478480228_000 | computation | Reference Data From Materials Project: {formula:Ba3N,spaceGroup:P6_3/mcm,id:mp-10736} |
| RD_248490585402_000 | computation | Reference Data From Materials Project: {formula:Li4TiMn2Ni3(PO4)6,spaceGroup:P1,id:mp-776756} |
| RD_248507373205_000 | computation | Reference Data From Materials Project: {formula:C2S(NCl)3,spaceGroup:P2_1/c,id:mp-558545} |
| RD_248547504311_000 | computation | Reference Data From Materials Project: {formula:CaMn2O4,spaceGroup:Pcmb,id:mp-18844} |
| RD_248548389701_000 | computation | Reference Data From Materials Project: {formula:NaFeAs,spaceGroup:P4/nmm,id:mp-22152} |
| RD_248636404322_000 | computation | Reference Data From Materials Project: {formula:Li9Cr3P8O29,spaceGroup:P-3c1,id:mp-504360} |
| RD_248637865363_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_248646518203_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:R-3m,id:mp-18840} |
| RD_248648694912_000 | computation | Reference Data From Materials Project: {formula:Na3UF8,spaceGroup:I4/mmm,id:mp-864913} |
| RD_248653560709_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cm2m,id:mp-600055} |
| RD_248680704747_000 | computation | Reference Data From Materials Project: {formula:Tm2C3,spaceGroup:I-43d,id:mp-9545} |
| RD_248687951413_000 | computation | Reference Data From Materials Project: {formula:TmBiO3,spaceGroup:R-3,id:mp-755216} |
| RD_248696275569_000 | computation | Reference Data From Materials Project: {formula:VSnPt,spaceGroup:F-43m,id:mp-961716} |
| RD_248712442739_000 | computation | Reference Data From Materials Project: {formula:LiCd3,spaceGroup:P6_3/mmc,id:mp-865612} |
| RD_248722566313_000 | computation | Reference Data From Materials Project: {formula:GdSnRh2,spaceGroup:Fm-3m,id:mp-866089} |
| RD_248731909612_000 | computation | Kr 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_248733122367_000 | computation | Reference Data From Materials Project: {formula:LiLa2MoO6,spaceGroup:P2_1/c,id:mp-19377} |
| RD_248756305157_000 | computation | Reference Data From Materials Project: {formula:YbSb2,spaceGroup:Cmcm,id:mp-7138} |
| RD_248762588762_000 | computation | Reference Data From Materials Project: {formula:YbNdAg2,spaceGroup:Fm-3m,id:mp-865426} |
| RD_248783956461_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Fe5O16,spaceGroup:P1,id:mp-772464} |
| RD_248821869125_000 | computation | Reference Data From Materials Project: {formula:Rb3P(W3O10)4,spaceGroup:Pn-3m,id:mp-579548} |
| RD_248829727271_000 | computation | Reference Data From Materials Project: {formula:SnH8(NCl3)2,spaceGroup:Fm-3m,id:mp-696275} |
| RD_248844235064_000 | computation | Reference Data From Materials Project: {formula:K2CrO4,spaceGroup:Pmnb,id:mp-19232} |
| RD_248851361684_000 | computation | Reference Data From Materials Project: {formula:U2Ta6O19,spaceGroup:P6_3/mcm,id:mp-16002} |
| RD_248877246922_000 | computation | Reference Data From Materials Project: {formula:K3Nb2Ag3S8,spaceGroup:C2/c,id:mp-581115} |
| RD_248899989013_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:C2/c,id:mp-504354} |
| RD_248913742774_000 | computation | Reference Data From Materials Project: {formula:Tm2CdSe4,spaceGroup:Fd-3m,id:mp-14620} |
| RD_248928814084_000 | computation | Reference Data From Materials Project: {formula:C12SeF10,spaceGroup:P2_1,id:mp-555582} |
| RD_248941404513_000 | computation | Reference Data From Materials Project: {formula:Ba3La7Mn(Co3O10)3,spaceGroup:P2/m,id:mp-704461} |
| RD_248949411110_000 | computation | Reference Data From Materials Project: {formula:CeCd2Ag,spaceGroup:Fm-3m,id:mp-31173} |
| RD_248961494255_000 | computation | Reference Data From Materials Project: {formula:YNb2NO5,spaceGroup:P1,id:mp-776359} |
| RD_248966366117_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570882} |
| RD_248974631241_000 | computation | Reference Data From Materials Project: {formula:H16PtC4(NCl3)2,spaceGroup:C2/m,id:mp-684919} |
| RD_248975150488_000 | computation | Reference Data From Materials Project: {formula:Cs2AgF4,spaceGroup:Cmce,id:mp-510565} |
| RD_248987564088_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_248997041739_000 | computation | Reference Data From Materials Project: {formula:Li4Co3P4(H3O4)6,spaceGroup:P2_1/c,id:mp-779263} |
| RD_248999321452_000 | computation | Reference Data From Materials Project: {formula:Nd(CuO2)2,spaceGroup:I4_1/a,id:mp-4371} |
| RD_249007546072_000 | computation | Reference Data From Materials Project: {formula:PbS,spaceGroup:Pm-3m,id:mp-21039} |
| RD_249021323533_000 | computation | Reference Data From Materials Project: {formula:SrSiO3,spaceGroup:C2/c,id:mp-3978} |
| RD_249027960157_000 | computation | FK 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_249044557826_000 | computation | Reference Data From Materials Project: {formula:Gd3S4,spaceGroup:I-43d,id:mp-20036} |
| RD_249064041132_000 | computation | Reference Data From Materials Project: {formula:Cs2BeF4,spaceGroup:Pmnb,id:mp-5013} |
| RD_249065664702_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_249079601863_000 | computation | Reference Data From Materials Project: {formula:Na2GeH12S2O7,spaceGroup:Pbcn,id:mp-707055} |
| RD_249093237091_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:P2_1/c,id:mp-778344} |
| RD_249103313334_000 | computation | Reference Data From Materials Project: {formula:P4WO13,spaceGroup:P1,id:mp-761353} |
| RD_249137988569_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:P2_1/c,id:mp-763092} |
| RD_249138990466_000 | computation | Reference Data From Materials Project: {formula:CaV2P2(H4O7)2,spaceGroup:P1,id:mp-743511} |
| RD_249147695623_000 | computation | LiSi in AFLOW crystal prototype A2B_hR6_166_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_249155261160_000 | computation | Reference Data From Materials Project: {formula:YbGa2,spaceGroup:P6_3/mmc,id:mp-2178} |
| RD_249223322274_000 | computation | Reference Data From Materials Project: {formula:Ca5(AlBi3)2,spaceGroup:Pmcb,id:mp-28088} |
| RD_249225466235_000 | computation | Reference Data From Materials Project: {formula:Ga2H6(SeO4)3,spaceGroup:R3c,id:mp-542464} |
| RD_249237221120_000 | computation | Reference Data From Materials Project: {formula:TlCdS2,spaceGroup:P-3m1,id:mp-7708} |
| RD_249242802922_000 | computation | AlLi in AFLOW crystal prototype AB_oC48_64_fg_def. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_249264892688_000 | computation | Reference Data From Materials Project: {formula:Lu,spaceGroup:Im-3m,id:mp-10190} |
| RD_249265688955_000 | computation | Reference Data From Materials Project: {formula:MgGeRh2,spaceGroup:Fm-3m,id:mp-865162} |
| RD_249268895137_000 | computation | Reference Data From Materials Project: {formula:CeAgPb,spaceGroup:P6_3mc,id:mp-13407} |
| RD_249270312925_000 | computation | FeP in AFLOW crystal prototype AB2_oP6_58_a_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_249284214823_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:P2_1/c,id:mp-776646} |
| RD_249304705235_000 | computation | Reference Data From Materials Project: {formula:Li2FePO5,spaceGroup:Pmc2_1,id:mp-761482} |
| RD_249343951572_000 | computation | Reference Data From Materials Project: {formula:CaSnRh2,spaceGroup:Fm-3m,id:mp-861935} |
| RD_249348289714_000 | computation | Reference Data From Materials Project: {formula:CsLa3O5,spaceGroup:Pnma,id:mp-771235} |
| RD_249369581225_000 | computation | Reference Data From Materials Project: {formula:V3Cr3(WO8)2,spaceGroup:P1,id:mp-775969} |
| RD_249371439532_000 | computation | Reference Data From Materials Project: {formula:NiP4O11,spaceGroup:P-1,id:mp-764190} |
| RD_249381067139_000 | computation | Reference Data From Materials Project: {formula:SiRh,spaceGroup:P2_13,id:mp-1483} |
| RD_249383613061_000 | computation | Reference Data From Materials Project: {formula:Tb4Si2S3O7,spaceGroup:I4_1/amd,id:mp-16590} |
| RD_249384548865_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P2_1/c,id:mp-773560} |
| RD_249384802296_000 | computation | Reference Data From Materials Project: {formula:HoCdPd2,spaceGroup:Fm-3m,id:mp-864760} |
| RD_249404300782_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Cmmm,id:mp-776230} |
| RD_249418208430_000 | computation | Reference Data From Materials Project: {formula:YCdAg2,spaceGroup:Fm-3m,id:mp-865503} |
| RD_249459830473_000 | computation | Reference Data From Materials Project: {formula:Mg3B2P2(H9O10)2,spaceGroup:P-1,id:mp-707392} |
| RD_249467804314_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P2_12_12_1,id:mp-555915} |
| RD_249473094480_000 | computation | Reference Data From Materials Project: {formula:ThTa2O7,spaceGroup:C2/m,id:mp-28611} |
| RD_249485274189_000 | computation | Reference Data From Materials Project: {formula:K3VS4,spaceGroup:Pbnm,id:mp-3529} |
| RD_249494589250_000 | computation | Reference Data From Materials Project: {formula:LuAl2,spaceGroup:Fd-3m,id:mp-1234} |
| RD_249497209501_000 | computation | Reference Data From Materials Project: {formula:Mn3Sn2,spaceGroup:Pmnb,id:mp-600428} |
| RD_249521790392_000 | computation | CaO 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_249544459454_000 | computation | Reference Data From Materials Project: {formula:YBrO,spaceGroup:P4/nmm,id:mp-768906} |
| RD_249548888446_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_249552822030_000 | computation | Reference Data From Materials Project: {formula:TaPd3,spaceGroup:P6_3/mmc,id:mp-582360} |
| RD_249582769052_000 | computation | Reference Data From Materials Project: {formula:Li9Bi5O13,spaceGroup:P2_1/c,id:mp-779282} |
| RD_249590494041_000 | computation | Reference Data From Materials Project: {formula:Rb3ClO,spaceGroup:P6_3/mmc,id:mp-772199} |
| RD_249597027780_000 | computation | Reference Data From Materials Project: {formula:Rb3Nb2Br9,spaceGroup:P6_3/mmc,id:mp-29413} |
| RD_249599294079_000 | computation | Reference Data From Materials Project: {formula:Ru5C14(SO7)2,spaceGroup:P2_1/c,id:mp-650978} |
| RD_249635096259_000 | computation | Reference Data From Materials Project: {formula:LiSc2Tc,spaceGroup:Fm-3m,id:mp-865936} |
| RD_249653057899_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_1,id:mp-851062} |
| RD_249655424469_000 | computation | Reference Data From Materials Project: {formula:NdInPd,spaceGroup:P-62m,id:mp-642019} |
| RD_249705613320_000 | computation | Reference Data From Materials Project: {formula:Y5Ge3,spaceGroup:P6_3/mcm,id:mp-17751} |
| RD_249753360610_000 | computation | Reference Data From Materials Project: {formula:Tb2WO6,spaceGroup:Pbca,id:mp-778634} |
| RD_249791056226_000 | computation | Reference Data From Materials Project: {formula:KRb2BiF6,spaceGroup:Fm-3m,id:mp-554941} |
| RD_249802443786_000 | computation | Reference Data From Materials Project: {formula:Dy11S16,spaceGroup:P22_12_1,id:mp-531574} |
| RD_249835325703_000 | computation | Reference Data From Materials Project: {formula:RhC2IO2,spaceGroup:P2_1/c,id:mp-630303} |
| RD_249839995958_000 | computation | Reference Data From Materials Project: {formula:Tm2MnS4,spaceGroup:I-42d,id:mp-674783} |
| RD_249861507917_000 | computation | Reference Data From Materials Project: {formula:MgIn2O4,spaceGroup:Cm,id:mp-685982} |
| RD_249868389225_000 | computation | Reference Data From Materials Project: {formula:Li17(MnAs2)4,spaceGroup:P1,id:mp-673685} |
| RD_249868662504_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_249908310390_000 | computation | Reference Data From Materials Project: {formula:Ta3Sn,spaceGroup:Pm-3n,id:mp-30871} |
| RD_249915698978_000 | computation | Reference Data From Materials Project: {formula:Na2HgO2,spaceGroup:I4/mmm,id:mp-4961} |
| RD_249934136929_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_249934362069_000 | computation | Reference Data From Materials Project: {formula:LaMnGe,spaceGroup:P4/nmm,id:mp-20195} |
| RD_249947738857_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(Si2O5)3,spaceGroup:Cmce,id:mp-762876} |
| RD_249955903919_000 | computation | Reference Data From Materials Project: {formula:YAl2,spaceGroup:Fd-3m,id:mp-2322} |
| RD_249965136078_000 | computation | Reference Data From Materials Project: {formula:Ti7Co3N10,spaceGroup:I2mm,id:mp-675585} |
| RD_249975683533_000 | computation | Reference Data From Materials Project: {formula:Na3In2(PO4)3,spaceGroup:C2/c,id:mp-17349} |
| RD_249977248535_000 | computation | Reference Data From Materials Project: {formula:BeSO4,spaceGroup:I-4,id:mp-5046} |
| RD_249983098380_000 | computation | Reference Data From Materials Project: {formula:Mn(RhO2)2,spaceGroup:Fd-3m,id:mp-566472} |
| RD_249986359891_000 | computation | Reference Data From Materials Project: {formula:CaZr(PO4)2,spaceGroup:Pnma,id:mp-554495} |
| RD_249988786423_000 | computation | Reference Data From Materials Project: {formula:Cs2NbAgSe4,spaceGroup:Fddd,id:mp-14637} |
| RD_250017823816_000 | computation | Reference Data From Materials Project: {formula:EuCO3,spaceGroup:Pmnb,id:mp-554518} |
| RD_250021300943_000 | computation | Reference Data From Materials Project: {formula:K2MgH4,spaceGroup:I4/mmm,id:mp-23956} |
| RD_250036082268_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2(PO4)3,spaceGroup:P1,id:mp-780484} |
| RD_250041009573_000 | computation | Reference Data From Materials Project: {formula:SrZrN2,spaceGroup:R-3m,id:mp-9382} |
| RD_250066700032_000 | computation | Reference Data From Materials Project: {formula:TlTe,spaceGroup:P4_2/nmc,id:mp-2048} |
| RD_250075826539_000 | computation | Reference Data From Materials Project: {formula:Li11V12(CoO8)4,spaceGroup:C2,id:mp-766109} |
| RD_250081350334_000 | computation | Reference Data From Materials Project: {formula:NpAl2,spaceGroup:Fd-3m,id:mp-20660} |
| RD_250091400167_000 | computation | Reference Data From Materials Project: {formula:CaSnF6,spaceGroup:R-3,id:mp-4782} |
| RD_250119196633_000 | computation | Reference Data From Materials Project: {formula:NaCaFe3(PO4)4,spaceGroup:Pcab,id:mp-851073} |
| RD_250155178117_000 | computation | Reference Data From Materials Project: {formula:CdS,spaceGroup:F-43m,id:mp-2469} |
| RD_250168182884_000 | computation | Reference Data From Materials Project: {formula:Li4FeOF5,spaceGroup:Cm,id:mp-762999} |
| RD_250182801155_000 | computation | Reference Data From Materials Project: {formula:Mn2P4O13,spaceGroup:C222_1,id:mp-770376} |
| RD_250184024513_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_250232455809_000 | computation | Reference Data From Materials Project: {formula:Y2(MoO4)3,spaceGroup:Pbna,id:mp-565386} |
| RD_250233781323_000 | computation | Reference Data From Materials Project: {formula:SrBNO,spaceGroup:P2_1/c,id:mp-554759} |
| RD_250242831485_000 | computation | Reference Data From Materials Project: {formula:PmLiAu2,spaceGroup:Fm-3m,id:mp-862926} |
| RD_250274265351_000 | computation | Reference Data From Materials Project: {formula:K3MnCrO8,spaceGroup:R3m,id:mp-761384} |
| RD_250278380993_000 | computation | Reference Data From Materials Project: {formula:CsH2CO3,spaceGroup:P2_1/c,id:mp-696986} |
| RD_250292169916_000 | computation | Reference Data From Materials Project: {formula:Tl2CoP4(HO2)8,spaceGroup:P-1,id:mp-865564} |
| RD_250295126806_000 | computation | Reference Data From Materials Project: {formula:Hg4Pt,spaceGroup:Im-3m,id:mp-936} |
| RD_250313924546_000 | computation | Reference Data From Materials Project: {formula:SrLaNbZnO6,spaceGroup:F-43m,id:mp-41918} |
| RD_250323292568_000 | computation | Reference Data From Materials Project: {formula:Na5Ti7Al(PO4)12,spaceGroup:P1,id:mp-677499} |
| RD_250330635685_000 | computation | Reference Data From Materials Project: {formula:Li3V3(PO4)4,spaceGroup:P-1,id:mp-763522} |
| RD_250332188760_000 | computation | Reference Data From Materials Project: {formula:Hg5Au6,spaceGroup:P6_3/mcm,id:mp-1812} |
| RD_250335985927_000 | computation | Reference Data From Materials Project: {formula:DyNbRu2,spaceGroup:Fm-3m,id:mp-866126} |
| RD_250340075130_000 | computation | Reference Data From Materials Project: {formula:LiH2N3O,spaceGroup:P6_3/mcm,id:mp-867656} |
| RD_250340877580_000 | computation | Reference Data From Materials Project: {formula:Nb3Sb,spaceGroup:Pm-3n,id:mp-2053} |
| RD_250362706870_000 | computation | BrLi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_250411366712_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_250412191540_000 | computation | Reference Data From Materials Project: {formula:HoAgPb,spaceGroup:P6_3mc,id:mp-31449} |
| RD_250421950863_000 | computation | Reference Data From Materials Project: {formula:LiSi4NiO10,spaceGroup:P2/c,id:mp-766753} |
| RD_250428053020_000 | computation | Reference Data From Materials Project: {formula:Ba4Sm4Zn3PtO15,spaceGroup:P6_3mc,id:mp-9737} |
| RD_250440700522_000 | computation | Reference Data From Materials Project: {formula:Lu2Ti2O7,spaceGroup:Fd-3m,id:mp-3200} |
| RD_250485828707_000 | computation | Reference Data From Materials Project: {formula:Nb3(BiO3)5,spaceGroup:P2an,id:mp-645592} |
| RD_250486422675_000 | computation | Reference Data From Materials Project: {formula:BaNa2Ti2(Si2O7)2,spaceGroup:I2cm,id:mp-561352} |
| RD_250487042739_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_250492967757_000 | computation | Reference Data From Materials Project: {formula:CaHg,spaceGroup:Pm-3m,id:mp-11286} |
| RD_250508455355_000 | computation | Reference Data From Materials Project: {formula:CaHoMn2O6,spaceGroup:P2_1nm,id:mp-39739} |
| RD_250523650518_000 | computation | Reference Data From Materials Project: {formula:ErAg2,spaceGroup:I4/mmm,id:mp-30339} |
| RD_250564511794_000 | computation | Reference Data From Materials Project: {formula:Sr17(Li2Hg3)3,spaceGroup:Im-3m,id:mp-866669} |
| RD_250590294098_000 | computation | Reference Data From Materials Project: {formula:Eu2BaNiO5,spaceGroup:Immm,id:mp-505054} |
| RD_250604928770_000 | computation | Reference Data From Materials Project: {formula:LiV2(SiO4)2,spaceGroup:Pc,id:mp-778032} |
| RD_250610816039_000 | computation | Reference Data From Materials Project: {formula:Li3CuF4,spaceGroup:Pmn2_1,id:mp-752895} |
| RD_250617809583_000 | computation | Reference Data From Materials Project: {formula:Mn5Sb(PO4)6,spaceGroup:R3,id:mp-773395} |
| RD_250626825232_000 | computation | Reference Data From Materials Project: {formula:Co,spaceGroup:Fm-3m,id:mp-102} |
| RD_250669682558_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:C2,id:mp-764199} |
| RD_250677795855_000 | computation | Reference Data From Materials Project: {formula:Mg3Bi2,spaceGroup:P-3m1,id:mp-569018} |
| RD_250683506966_000 | computation | Reference Data From Materials Project: {formula:Ga2P3(HO3)3,spaceGroup:P6_3/m,id:mp-24563} |
| RD_250690211467_000 | computation | Reference Data From Materials Project: {formula:Na13Zr7Si5P7O48,spaceGroup:P1,id:mp-695390} |
| RD_250691033996_000 | computation | Reference Data From Materials Project: {formula:Ga8Cu3Mo2,spaceGroup:I-43d,id:mp-567502} |
| RD_250708958059_000 | computation | Reference Data From Materials Project: {formula:La3AlC,spaceGroup:Pm-3m,id:mp-10600} |
| RD_250725034290_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P1,id:mp-867053} |
| RD_250731812194_000 | computation | Reference Data From Materials Project: {formula:Na3CuO3,spaceGroup:Ccme,id:mp-28556} |
| RD_250737190992_000 | computation | Reference Data From Materials Project: {formula:ZnO2,spaceGroup:Pa3,id:mp-8484} |
| RD_250737572133_000 | computation | Reference Data From Materials Project: {formula:Al9Co2,spaceGroup:P2_1/c,id:mp-16488} |
| RD_250740233816_000 | computation | Reference Data From Materials Project: {formula:Na3Li6Mn5O9,spaceGroup:P1,id:mp-765723} |
| RD_250778121366_000 | computation | Reference Data From Materials Project: {formula:Eu3P,spaceGroup:P6_3/mmc,id:mp-865685} |
| RD_250785149239_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:C222_1,id:mp-780833} |
| RD_250805936534_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:C2/c,id:mp-696740} |
| RD_250832180710_000 | computation | Reference Data From Materials Project: {formula:Ag3SBr,spaceGroup:Fm2m,id:mp-36600} |
| RD_250836045427_000 | computation | SiTi in AFLOW crystal prototype A3B5_hP16_193_g_dg (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_250842591741_000 | computation | Reference Data From Materials Project: {formula:Zr6CoAs2,spaceGroup:P-62m,id:mp-29135} |
| RD_250874982059_000 | computation | Reference Data From Materials Project: {formula:Er2Zr2O7,spaceGroup:Pmmb,id:mp-674842} |
| RD_250880540196_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-31994} |
| RD_250881400600_000 | computation | Reference Data From Materials Project: {formula:LiCrB2O5,spaceGroup:P2_1/c,id:mp-769985} |
| RD_250884504174_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_402163287811_000 and ClusterEnergyAndForces_3atom_Si__TE_402163287811_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_250886460164_000 | computation | Reference Data From Materials Project: {formula:LiCo2Si,spaceGroup:Fm-3m,id:mp-867293} |
| RD_250894799172_000 | computation | Reference Data From Materials Project: {formula:Sm2C(NO)2,spaceGroup:P-3m1,id:mp-9499} |
| RD_250896293699_000 | computation | Reference Data From Materials Project: {formula:Li3P2WO8,spaceGroup:C2/m,id:mp-763373} |
| RD_250897638011_000 | computation | Reference Data From Materials Project: {formula:MnI2,spaceGroup:P-3m1,id:mp-28013} |
| RD_250937330575_000 | computation | Reference Data From Materials Project: {formula:BeAlB,spaceGroup:F-43m,id:mp-4262} |
| RD_250939366946_000 | computation | Reference Data From Materials Project: {formula:Ce3Sn13Rh4,spaceGroup:Pm-3n,id:mp-7203} |
| RD_250945225411_000 | computation | Reference Data From Materials Project: {formula:Sr(YS2)2,spaceGroup:Pmnb,id:mp-29035} |
| RD_250959100699_000 | computation | Reference Data From Materials Project: {formula:DyFe5,spaceGroup:P6/mmm,id:mp-568006} |
| RD_250970827964_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Ni3Sn3O16,spaceGroup:Cm,id:mp-767100} |
| RD_250984633792_000 | computation | Reference Data From Materials Project: {formula:MnSbIr,spaceGroup:F-43m,id:mp-10154} |
| RD_250986544908_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:C2/m,id:mp-644514} |
| RD_250994354653_000 | computation | Reference Data From Materials Project: {formula:ScGeAu,spaceGroup:P6_3mc,id:mp-9350} |
| RD_250994772410_000 | computation | Reference Data From Materials Project: {formula:Na10Zn7Sn7H24(S13O6)2,spaceGroup:R3,id:mp-720670} |
| RD_250995935750_000 | computation | Reference Data From Materials Project: {formula:AcGa3,spaceGroup:P6_3/mmc,id:mp-867815} |
| RD_251001180183_000 | computation | Reference Data From Materials Project: {formula:CdTeO3,spaceGroup:P2_1/c,id:mp-28290} |
| RD_251008124100_000 | computation | Reference Data From Materials Project: {formula:YbFeGe2O7,spaceGroup:C2/m,id:mp-704223} |
| RD_251027825048_000 | computation | Reference Data From Materials Project: {formula:LiAuS,spaceGroup:Fddd,id:mp-29829} |
| RD_251035592021_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:R-3,id:mp-776767} |
| RD_251055413520_000 | computation | Reference Data From Materials Project: {formula:Lu2AgAu,spaceGroup:Fm-3m,id:mp-865445} |
| RD_251067728098_000 | computation | Reference Data From Materials Project: {formula:RbTe,spaceGroup:P-62m,id:mp-9064} |
| RD_251073525939_000 | computation | Reference Data From Materials Project: {formula:Ho2RuPd,spaceGroup:Fm-3m,id:mp-861941} |
| RD_251079313940_000 | computation | Reference Data From Materials Project: {formula:Nb6(Pb2O5)5,spaceGroup:P1,id:mp-675506} |
| RD_251089934075_000 | computation | Reference Data From Materials Project: {formula:KSbF6,spaceGroup:Ia3,id:mp-541908} |
| RD_251090534371_000 | computation | Reference Data From Materials Project: {formula:Sr6Li2Cr2N8O,spaceGroup:P-1,id:mp-565485} |
| RD_251114709769_000 | computation | Reference Data From Materials Project: {formula:C3S8,spaceGroup:P-1,id:mp-30078} |
| RD_251116229566_000 | computation | Reference Data From Materials Project: {formula:Tc3Pt,spaceGroup:P6_3/mmc,id:mp-867281} |
| RD_251126561326_000 | computation | Reference Data From Materials Project: {formula:Co3S4,spaceGroup:Fd-3m,id:mp-943} |
| RD_251173257137_000 | computation | Reference Data From Materials Project: {formula:YCoO3,spaceGroup:Pbnm,id:mp-34710} |
| RD_251186623096_000 | computation | Reference Data From Materials Project: {formula:Eu(SiRh)2,spaceGroup:I4/mmm,id:mp-21383} |
| RD_251189094328_000 | computation | Reference Data From Materials Project: {formula:LuCo3B2,spaceGroup:P6/mmm,id:mp-15709} |
| RD_251196948425_000 | computation | Reference Data From Materials Project: {formula:KNiPH2O5,spaceGroup:Pmn2_1,id:mp-644129} |
| RD_251236965166_000 | computation | Reference Data From Materials Project: {formula:NdAgAs2,spaceGroup:Pmcn,id:mp-864793} |
| RD_251242566557_000 | computation | Reference Data From Materials Project: {formula:Cr10Fe5O24,spaceGroup:Cm,id:mp-771184} |
| RD_251249031667_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:Cmmm,id:mp-775620} |
| RD_251258469129_000 | computation | Reference Data From Materials Project: {formula:LuCoO3,spaceGroup:Pbnm,id:mp-561616} |
| RD_251262080456_000 | computation | Reference Data From Materials Project: {formula:BaSiO3,spaceGroup:P2_12_12_1,id:mp-7339} |
| RD_251262789156_000 | computation | Reference Data From Materials Project: {formula:Sm3CuGeSe7,spaceGroup:P6_3,id:mp-570226} |
| RD_251265330760_000 | computation | Reference Data From Materials Project: {formula:InTe,spaceGroup:Pm-3m,id:mp-2819} |
| RD_251271697339_000 | computation | Reference Data From Materials Project: {formula:Th2SeN2,spaceGroup:P-3m1,id:mp-7768} |
| RD_251272341558_000 | computation | Reference Data From Materials Project: {formula:Ca2CrO8,spaceGroup:Cm,id:mp-795621} |
| RD_251272397760_000 | computation | Reference Data From Materials Project: {formula:MnP4,spaceGroup:P-1,id:mp-569522} |
| RD_251298366613_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn4(FeO6)3,spaceGroup:Pbam,id:mp-775352} |
| RD_251309857183_000 | computation | Reference Data From Materials Project: {formula:Ba3CaRu2O9,spaceGroup:P-62c,id:mp-541485} |
| RD_251320901637_000 | computation | Reference Data From Materials Project: {formula:Na3(CuO2)2,spaceGroup:C2/m,id:mp-754483} |
| RD_251322525575_000 | computation | Reference Data From Materials Project: {formula:Mg(PO3)2,spaceGroup:C2/c,id:mp-18620} |
| RD_251377436613_000 | computation | Reference Data From Materials Project: {formula:NdCu3Se2ClO8,spaceGroup:Pmnm,id:mp-572807} |
| RD_251378009546_000 | computation | Reference Data From Materials Project: {formula:Ti3Pd5,spaceGroup:P4/mmm,id:mp-570199} |
| RD_251395670028_000 | computation | Reference Data From Materials Project: {formula:Eu2B5Os3,spaceGroup:C2,id:mp-582389} |
| RD_251399726662_000 | computation | Reference Data From Materials Project: {formula:NpBi,spaceGroup:Fm-3m,id:mp-22912} |
| RD_251402762252_000 | computation | Reference Data From Materials Project: {formula:UNi5,spaceGroup:F-43m,id:mp-2838} |
| RD_251453044781_000 | computation | Reference Data From Materials Project: {formula:CeAlSi2,spaceGroup:P-3m1,id:mp-9400} |
| RD_251486718113_000 | computation | Reference Data From Materials Project: {formula:Dy2O3,spaceGroup:C2/m,id:mp-555574} |
| RD_251495794683_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Nb2Fe3O16,spaceGroup:Cm,id:mp-775999} |
| RD_251504411475_000 | computation | Reference Data From Materials Project: {formula:Ca(MgBi)2,spaceGroup:P-3m1,id:mp-29208} |
| RD_251506193392_000 | computation | Reference Data From Materials Project: {formula:ErCd2,spaceGroup:P6/mmm,id:mp-11296} |
| RD_251512244780_000 | computation | LiSi in AFLOW crystal prototype A2B_hR6_166_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_251518272259_000 | computation | Reference Data From Materials Project: {formula:La4FeSe6O,spaceGroup:P6_3mc,id:mp-689533} |
| RD_251523160753_000 | computation | Reference Data From Materials Project: {formula:Si12Ni31,spaceGroup:P321,id:mp-27276} |
| RD_251532419573_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4/mcm,id:mp-554258} |
| RD_251539958608_000 | computation | Reference Data From Materials Project: {formula:ZrCu5,spaceGroup:F-43m,id:mp-30603} |
| RD_251544544237_000 | computation | Reference Data From Materials Project: {formula:CuSeO3,spaceGroup:Pbnm,id:mp-22414} |
| RD_251586826835_000 | computation | Reference Data From Materials Project: {formula:Nd2Au5F21,spaceGroup:P4_12_12,id:mp-14716} |
| RD_251619797717_000 | computation | Reference Data From Materials Project: {formula:Fe2CuGe2,spaceGroup:Pmmb,id:mp-21141} |
| RD_251626525906_000 | computation | Reference Data From Materials Project: {formula:PmNaAu2,spaceGroup:Fm-3m,id:mp-862942} |
| RD_251634492529_000 | computation | Reference Data From Materials Project: {formula:AlZnH4O2F5,spaceGroup:Ibmm,id:mp-23768} |
| RD_251639193699_000 | computation | Reference Data From Materials Project: {formula:LiTm2Ir,spaceGroup:Fm-3m,id:mp-867220} |
| RD_251643158225_000 | computation | Reference Data From Materials Project: {formula:SmF3,spaceGroup:P6_3/mcm,id:mp-18690} |
| RD_251650045583_000 | computation | Reference Data From Materials Project: {formula:TiCo5O12,spaceGroup:C2/m,id:mp-771460} |
| RD_251666227288_000 | computation | Reference Data From Materials Project: {formula:Eu(BO2)2,spaceGroup:Pbna,id:mp-540879} |
| RD_251678412431_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_900051292915_000 and ClusterEnergyAndForces_5atom_Si__TE_900051292915_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_251679515311_000 | computation | Reference Data From Materials Project: {formula:GdCu,spaceGroup:Pm-3m,id:mp-614455} |
| RD_251707881987_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)2,spaceGroup:P2_1/c,id:mp-767141} |
| RD_251719932036_000 | computation | Reference Data From Materials Project: {formula:FeAsO4,spaceGroup:P2_1/c,id:mp-24949} |
| RD_251737621062_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_251745396668_000 | computation | Reference Data From Materials Project: {formula:Ag3AsS3,spaceGroup:R3c,id:mp-555843} |
| RD_251753533936_000 | computation | Reference Data From Materials Project: {formula:SnGeS3,spaceGroup:P2_1/c,id:mp-5045} |
| RD_251770920606_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:C2/m,id:mp-12883} |
| RD_251784937665_000 | computation | Reference Data From Materials Project: {formula:PrGe,spaceGroup:Cmcm,id:mp-511} |
| RD_251820328706_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3BiO8,spaceGroup:R-3m,id:mp-770616} |
| RD_251828557683_000 | computation | Reference Data From Materials Project: {formula:Ca4Ta2O9,spaceGroup:P-1,id:mp-769333} |
| RD_251852316220_000 | computation | Reference Data From Materials Project: {formula:Ti2Fe(PO4)3,spaceGroup:R-3c,id:mp-778242} |
| RD_251871146498_000 | computation | Reference Data From Materials Project: {formula:BaCoN,spaceGroup:Pbnm,id:mp-505765} |
| RD_251872558798_000 | computation | Reference Data From Materials Project: {formula:K2Re3C2Se5N2,spaceGroup:P2_1/c,id:mp-680168} |
| RD_251890847404_000 | computation | Reference Data From Materials Project: {formula:U2Cu4As5,spaceGroup:I4/mmm,id:mp-28687} |
| RD_251907297631_000 | computation | Reference Data From Materials Project: {formula:LiYO2,spaceGroup:P2_1/c,id:mp-7020} |
| RD_251912182773_000 | computation | Reference Data From Materials Project: {formula:Ca9Mn4Bi9,spaceGroup:Pmcb,id:mp-31042} |
| RD_251917202835_000 | computation | Reference Data From Materials Project: {formula:Nb3Ir,spaceGroup:Pm-3n,id:mp-1458} |
| RD_251935916110_000 | computation | Reference Data From Materials Project: {formula:V3Cr2Sb3O16,spaceGroup:Cm,id:mp-778794} |
| RD_251944946150_000 | computation | Reference Data From Materials Project: {formula:K2MgMo2(H2O5)2,spaceGroup:P-1,id:mp-644594} |
| RD_251970857108_000 | computation | Reference Data From Materials Project: {formula:TiMn(PO4)2,spaceGroup:P2_1/m,id:mp-775663} |
| RD_251999625962_000 | computation | Reference Data From Materials Project: {formula:NaPO3,spaceGroup:P2_1/c,id:mp-4734} |
| RD_252032825126_000 | computation | Reference Data From Materials Project: {formula:VCo(PO4)2,spaceGroup:P2_1/m,id:mp-776006} |
| RD_252033915536_000 | computation | Reference Data From Materials Project: {formula:Sr2SnSe5,spaceGroup:P22_12_1,id:mp-568525} |
| RD_252034957367_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-762152} |
| RD_252038275255_000 | computation | Reference Data From Materials Project: {formula:Li2GaRh,spaceGroup:F-43m,id:mp-2988} |
| RD_252069019340_000 | computation | Reference Data From Materials Project: {formula:GdAs,spaceGroup:Fm-3m,id:mp-510374} |
| RD_252090627194_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_252092193426_000 | computation | Reference Data From Materials Project: {formula:U2MoO8,spaceGroup:P2_1/c,id:mp-683675} |
| RD_252107394015_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pbcn,id:mp-777550} |
| RD_252119296681_000 | computation | Reference Data From Materials Project: {formula:Ba3Bi2TeO9,spaceGroup:P-3c1,id:mp-556407} |
| RD_252125119907_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_668042640512_000 and ClusterEnergyAndForces_3atom_Si__TE_668042640512_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_252129326944_000 | computation | Reference Data From Materials Project: {formula:YB2Ru3,spaceGroup:P6/mmm,id:mp-4382} |
| RD_252146192099_000 | computation | Reference Data From Materials Project: {formula:Cr3RhN,spaceGroup:Pm-3m,id:mp-21244} |
| RD_252162253619_000 | computation | Reference Data From Materials Project: {formula:RbSi2Mo3P6O25,spaceGroup:P-31c,id:mp-705894} |
| RD_252166471262_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:Pa3,id:mp-2282} |
| RD_252192355457_000 | computation | Reference Data From Materials Project: {formula:KCrH18N6(ClO2)4,spaceGroup:R-3,id:mp-25514} |
| RD_252203841594_000 | computation | Reference Data From Materials Project: {formula:Sc3Re2Si3,spaceGroup:C2/c,id:mp-542607} |
| RD_252207588732_000 | computation | Reference Data From Materials Project: {formula:NbTlPt,spaceGroup:F-43m,id:mp-961704} |
| RD_252216591197_000 | computation | Reference Data From Materials Project: {formula:Cs2Zr(IO3)6,spaceGroup:R-3,id:mp-556129} |
| RD_252217931725_000 | computation | Reference Data From Materials Project: {formula:Cu4Ag(AsO4)3,spaceGroup:C2/c,id:mp-14455} |
| RD_252235033792_000 | computation | Reference Data From Materials Project: {formula:Rb3As7,spaceGroup:Pcab,id:mp-680413} |
| RD_252237111172_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(PO4)2,spaceGroup:Pc,id:mp-26311} |
| RD_252253264240_000 | computation | Reference Data From Materials Project: {formula:Mn2Cr3O12,spaceGroup:P2_1/c,id:mp-764449} |
| RD_252281996025_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P1,id:mp-763936} |
| RD_252292558233_000 | computation | Reference Data From Materials Project: {formula:Gd(AlSi)2,spaceGroup:P-3m1,id:mp-8651} |
| RD_252297116499_000 | computation | Reference Data From Materials Project: {formula:Ca11Bi10,spaceGroup:I4/mmm,id:mp-27298} |
| RD_252305138151_000 | computation | Reference Data From Materials Project: {formula:TaBr5,spaceGroup:Pbnm,id:mp-568846} |
| RD_252310582845_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-776214} |
| RD_252320212353_000 | computation | Reference Data From Materials Project: {formula:Li4TiCrO6,spaceGroup:P1,id:mp-771228} |
| RD_252328241499_000 | computation | BrNa 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_252367569675_000 | computation | Reference Data From Materials Project: {formula:Co2NiS4,spaceGroup:Fd-3m,id:mp-22658} |
| RD_252369326338_000 | computation | Reference Data From Materials Project: {formula:Ca(H2N)2,spaceGroup:P2_1/c,id:mp-644307} |
| RD_252381915059_000 | computation | Reference Data From Materials Project: {formula:Cr2O3,spaceGroup:Ia3,id:mp-776873} |
| RD_252396640226_000 | computation | Reference Data From Materials Project: {formula:Dy6Ti4Al43,spaceGroup:P6_3/mcm,id:mp-567159} |
| RD_252410330791_000 | computation | Reference Data From Materials Project: {formula:HgBr2,spaceGroup:P3,id:mp-571558} |
| RD_252421063851_000 | computation | Reference Data From Materials Project: {formula:LaAuO3,spaceGroup:Pcmb,id:mp-28853} |
| RD_252435987801_000 | computation | Reference Data From Materials Project: {formula:Zr6Ni16Ge7,spaceGroup:Fm-3m,id:mp-672651} |
| RD_252447578181_000 | computation | Reference Data From Materials Project: {formula:Ti5Cr(PO4)6,spaceGroup:R3,id:mp-776640} |
| RD_252481180191_000 | computation | Reference Data From Materials Project: {formula:Nd6MnS10,spaceGroup:P1,id:mp-685265} |
| RD_252481660382_000 | computation | Reference Data From Materials Project: {formula:K6BiH3(Cl2F)4,spaceGroup:P6_3mc,id:mp-696998} |
| RD_252482410445_000 | computation | Reference Data From Materials Project: {formula:Li2Mo(PO4)2,spaceGroup:P-3,id:mp-585209} |
| RD_252520121659_000 | computation | Reference Data From Materials Project: {formula:CsKTeH6SO10,spaceGroup:Pc,id:mp-559375} |
| RD_252530219000_000 | computation | Reference Data From Materials Project: {formula:RbIn3F10,spaceGroup:P222_1,id:mp-560381} |
| RD_252555017809_000 | computation | Reference Data From Materials Project: {formula:Tb(AlSi)2,spaceGroup:P-3m1,id:mp-10436} |
| RD_252560177870_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)4,spaceGroup:Cc,id:mp-32365} |
| RD_252566018060_000 | computation | Reference Data From Materials Project: {formula:Fe2WC10(SeO5)2,spaceGroup:P-1,id:mp-624463} |
| RD_252566765709_000 | computation | Reference Data From Materials Project: {formula:Sr5Ta4O15,spaceGroup:P-3c1,id:mp-769582} |
| RD_252574090684_000 | computation | Reference Data From Materials Project: {formula:La2HfO5,spaceGroup:Pnma,id:mp-771121} |
| RD_252596391924_000 | computation | Reference Data From Materials Project: {formula:Ti2H2CSe4Cl16O5,spaceGroup:P2/c,id:mp-693432} |
| RD_252599279103_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_252599426753_000 | computation | Reference Data From Materials Project: {formula:NdSe,spaceGroup:Fm-3m,id:mp-1453} |
| RD_252599937363_000 | computation | Reference Data From Materials Project: {formula:Y3GaO6,spaceGroup:Ccm2_1,id:mp-554722} |
| RD_252613545039_000 | computation | Reference Data From Materials Project: {formula:CsYO2,spaceGroup:P6_3/mmc,id:mp-541044} |
| RD_252634442170_000 | computation | Reference Data From Materials Project: {formula:Ba3YIr2O9,spaceGroup:P6_3/mmc,id:mp-540691} |
| RD_252642965196_000 | computation | Reference Data From Materials Project: {formula:Nb3Pt,spaceGroup:Pm-3n,id:mp-2663} |
| RD_252643100784_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_252649954596_000 | computation | Reference Data From Materials Project: {formula:Mn2SbTe,spaceGroup:Pm2_1n,id:mp-675433} |
| RD_252657423736_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P-1,id:mp-777393} |
| RD_252670091792_000 | computation | Reference Data From Materials Project: {formula:NaMgAs,spaceGroup:P4/nmm,id:mp-5962} |
| RD_252689433649_000 | computation | Reference Data From Materials Project: {formula:SrTi4(PO4)6,spaceGroup:R-3,id:mp-17298} |
| RD_252694791418_000 | computation | Reference Data From Materials Project: {formula:Mn3Si,spaceGroup:Fm-3m,id:mp-20211} |
| RD_252703437586_000 | computation | Reference Data From Materials Project: {formula:Zr2AlC,spaceGroup:P6_3/mmc,id:mp-3886} |
| RD_252705905812_000 | computation | Reference Data From Materials Project: {formula:LuNi4Sn,spaceGroup:F-43m,id:mp-568552} |
| RD_252734427926_000 | computation | Reference Data From Materials Project: {formula:FeSnH12(OF)6,spaceGroup:R-3,id:mp-541314} |
| RD_252734526781_000 | computation | Reference Data From Materials Project: {formula:BaH2(CO2)2,spaceGroup:P2_12_12_1,id:mp-690851} |
| RD_252753189117_000 | computation | Reference Data From Materials Project: {formula:K3V5O14,spaceGroup:P31m,id:mp-540787} |
| RD_252785022099_000 | computation | Reference Data From Materials Project: {formula:U8FeS17,spaceGroup:C2/m,id:mp-559388} |
| RD_252786792866_000 | computation | Reference Data From Materials Project: {formula:SrAl2,spaceGroup:Imma,id:mp-22318} |
| RD_252794260193_000 | computation | Reference Data From Materials Project: {formula:Li16Mn15Fe(PO4)16,spaceGroup:Pm,id:mp-850169} |
| RD_252824714794_000 | computation | Reference Data From Materials Project: {formula:HIO3,spaceGroup:Pbca,id:mp-556216} |
| RD_252827749136_000 | computation | Reference Data From Materials Project: {formula:AgH8C5S2O2F3,spaceGroup:P2_1ab,id:mp-559423} |
| RD_252829352655_000 | computation | Reference Data From Materials Project: {formula:Tb2SeO2,spaceGroup:Pnnm,id:mp-754218} |
| RD_252833720986_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764570} |
| RD_252850558245_000 | computation | Reference Data From Materials Project: {formula:Nd4Ni3O10,spaceGroup:P2_1/c,id:mp-567184} |
| RD_252868355196_000 | computation | Reference Data From Materials Project: {formula:Yb(HO)3,spaceGroup:P6_3/m,id:mp-626413} |
| RD_252871002427_000 | computation | Reference Data From Materials Project: {formula:UAl4,spaceGroup:Imma,id:mp-574122} |
| RD_252900098415_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:P1,id:mp-656615} |
| RD_252903513922_000 | computation | Reference Data From Materials Project: {formula:CaPb,spaceGroup:P4/mmm,id:mp-20034} |
| RD_252919992202_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Cm,id:mp-605853} |
| RD_252945045637_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:Pn2_1m,id:mp-764777} |
| RD_252950103674_000 | computation | Reference Data From Materials Project: {formula:TbNa2PCO7,spaceGroup:P2_1/m,id:mp-767529} |
| RD_252953733736_000 | computation | Reference Data From Materials Project: {formula:CsNb2BiO7,spaceGroup:Pb2_1m,id:mp-562854} |
| RD_252980281182_000 | computation | Reference Data From Materials Project: {formula:IrW,spaceGroup:Pmmb,id:mp-30744} |
| RD_252982389695_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_252988219152_000 | computation | Reference Data From Materials Project: {formula:V3H6CNO7,spaceGroup:P2_1/c,id:mp-600514} |
| RD_253006198032_000 | computation | Reference Data From Materials Project: {formula:Zr(NiP)2,spaceGroup:I4/mmm,id:mp-10259} |
| RD_253014887377_000 | computation | Reference Data From Materials Project: {formula:Pm2SiAu,spaceGroup:Fm-3m,id:mp-865545} |
| RD_253018411853_000 | computation | Reference Data From Materials Project: {formula:TmS2,spaceGroup:Fd-3m,id:mp-10633} |
| RD_253022638792_000 | computation | Reference Data From Materials Project: {formula:CrH2,spaceGroup:Fm-3m,id:mp-24208} |
| RD_253023704172_000 | computation | Reference Data From Materials Project: {formula:Pm2MgSi,spaceGroup:Fm-3m,id:mp-863696} |
| RD_253058396608_000 | computation | Reference Data From Materials Project: {formula:Pr13Zn58,spaceGroup:P6_3/mmc,id:mp-571501} |
| RD_253079278318_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-868304} |
| RD_253082330347_000 | computation | Reference Data From Materials Project: {formula:BaN6,spaceGroup:P2_1/m,id:mp-1707} |
| RD_253090664700_000 | computation | CaZn in AFLOW crystal prototype AB5_hP6_191_a_cg (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_253107626169_000 | computation | Reference Data From Materials Project: {formula:KVHSe2O7,spaceGroup:P2_1/m,id:mp-644015} |
| RD_253133322193_000 | computation | Reference Data From Materials Project: {formula:Te2Pt,spaceGroup:P-3m1,id:mp-399} |
| RD_253140844428_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:C2,id:mp-851019} |
| RD_253145875153_000 | computation | MoS in AFLOW crystal prototype A2B3_mP10_11_2e_3e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_253174073533_000 | computation | Reference Data From Materials Project: {formula:K6Te2P6(H4O11)3,spaceGroup:R-3c,id:mp-740739} |
| RD_253179464655_000 | computation | Reference Data From Materials Project: {formula:PbSe,spaceGroup:Pm-3m,id:mp-21214} |
| RD_253182797315_000 | computation | Reference Data From Materials Project: {formula:CaCr2(PO4)2,spaceGroup:C2/c,id:mp-565963} |
| RD_253184008005_000 | computation | Reference Data From Materials Project: {formula:MgSn(BO3)2,spaceGroup:R-3,id:mp-11715} |
| RD_253184380448_000 | computation | Reference Data From Materials Project: {formula:TeRhCl,spaceGroup:C2/m,id:mp-22945} |
| RD_253197003434_000 | computation | Reference Data From Materials Project: {formula:LaFe12O19,spaceGroup:P6_3/mmc,id:mp-642250} |
| RD_253204910539_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Nb2Co3O16,spaceGroup:Cm,id:mp-776800} |
| RD_253225784317_000 | computation | Reference Data From Materials Project: {formula:DyTl,spaceGroup:Pm-3m,id:mp-11374} |
| RD_253239318465_000 | computation | CuMg in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_253241697766_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P2_1,id:mp-767611} |
| RD_253254878398_000 | computation | Reference Data From Materials Project: {formula:Li3MnNi3O8,spaceGroup:C2/m,id:mp-762583} |
| RD_253301903338_000 | computation | Reference Data From Materials Project: {formula:Li2MgSn,spaceGroup:Fm-3m,id:mp-865935} |
| RD_253323949131_000 | computation | Reference Data From Materials Project: {formula:CuH8C4O5,spaceGroup:C2/c,id:mp-542176} |
| RD_253346481815_000 | computation | Reference Data From Materials Project: {formula:Fe(SbO3)4,spaceGroup:P1,id:mp-770991} |
| RD_253347679030_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-556105} |
| RD_253359049617_000 | computation | Reference Data From Materials Project: {formula:KLiCrO4,spaceGroup:P2_1nb,id:mp-566105} |
| RD_253372443380_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:Cm,id:mp-778567} |
| RD_253374381017_000 | computation | Reference Data From Materials Project: {formula:Y2(MoO4)3,spaceGroup:Pba2,id:mp-567027} |
| RD_253380257379_000 | computation | Reference Data From Materials Project: {formula:Na2H4(SO4)3,spaceGroup:Pna2_1,id:mp-707470} |
| RD_253394053946_000 | computation | Reference Data From Materials Project: {formula:ScSiPd2,spaceGroup:Fm-3m,id:mp-862556} |
| RD_253415008764_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:P2_1/c,id:mp-763383} |
| RD_253421070947_000 | computation | Reference Data From Materials Project: {formula:LuOs2,spaceGroup:P6_3/mmc,id:mp-567590} |
| RD_253424071639_000 | computation | Reference Data From Materials Project: {formula:Ba2DyReO6,spaceGroup:Fm-3m,id:mp-13932} |
| RD_253434539955_000 | computation | Reference Data From Materials Project: {formula:ZrCo3B2,spaceGroup:P6/mmm,id:mp-10059} |
| RD_253483059568_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe3O,spaceGroup:Fd-3m,id:mp-504733} |
| RD_253484390134_000 | computation | Reference Data From Materials Project: {formula:Ir3Rh,spaceGroup:I4/mmm,id:mp-863709} |
| RD_253492441889_000 | computation | Reference Data From Materials Project: {formula:Na4Sn2H26Se6O13,spaceGroup:P-1,id:mp-707327} |
| RD_253525283181_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)2,spaceGroup:C2/c,id:mp-649683} |
| RD_253527462082_000 | computation | Reference Data From Materials Project: {formula:Cs2KTiF6,spaceGroup:Fm-3m,id:mp-6178} |
| RD_253553275055_000 | computation | Reference Data From Materials Project: {formula:CsBiF6,spaceGroup:R-3,id:mp-27422} |
| RD_253569322541_000 | computation | Reference Data From Materials Project: {formula:Bi3Ir3O11,spaceGroup:Pn3,id:mp-772189} |
| RD_253575114980_000 | computation | Reference Data From Materials Project: {formula:U2AlCo3,spaceGroup:P6_3/mmc,id:mp-30176} |
| RD_253580992417_000 | computation | Reference Data From Materials Project: {formula:DyH9C5(NO4)2,spaceGroup:C2,id:mp-698454} |
| RD_253581361575_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_253611213430_000 | computation | Reference Data From Materials Project: {formula:AlHg2SbCl4,spaceGroup:Pcan,id:mp-568001} |
| RD_253614870756_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:P2_1,id:mp-31698} |
| RD_253626407266_000 | computation | Reference Data From Materials Project: {formula:NaSb3O8,spaceGroup:Ibam,id:mp-755654} |
| RD_253649497519_000 | computation | Reference Data From Materials Project: {formula:YCd,spaceGroup:Pm-3m,id:mp-915} |
| RD_253651125864_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:P-1,id:mp-769635} |
| RD_253655944988_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_253658717234_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P1,id:mp-764797} |
| RD_253659274960_000 | computation | Reference Data From Materials Project: {formula:Ga(HO)3,spaceGroup:R-3,id:mp-626729} |
| RD_253674105691_000 | computation | Reference Data From Materials Project: {formula:Y2CdS4,spaceGroup:Fd-3m,id:mp-35785} |
| RD_253722967726_000 | computation | Reference Data From Materials Project: {formula:InSiTe3,spaceGroup:P-31m,id:mp-567931} |
| RD_253746829998_000 | computation | Elastic constants of fcc Au at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_253753680760_000 | computation | Reference Data From Materials Project: {formula:CsO2,spaceGroup:I4/mmm,id:mp-1441} |
| RD_253774808415_000 | computation | Reference Data From Materials Project: {formula:LiV2F7,spaceGroup:P-1,id:mp-767706} |
| RD_253777964207_000 | computation | Reference Data From Materials Project: {formula:Ba2CuWO6,spaceGroup:I4/mmm,id:mp-561558} |
| RD_253780319013_000 | computation | Reference Data From Materials Project: {formula:PuB6,spaceGroup:Pm-3m,id:mp-505534} |
| RD_253781255283_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCo,spaceGroup:F-43m,id:mp-13079} |
| RD_253809545893_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771353} |
| RD_253819222776_000 | computation | Reference Data From Materials Project: {formula:CoPbO3,spaceGroup:Pbnm,id:mp-770082} |
| RD_253834738149_000 | computation | Reference Data From Materials Project: {formula:La(HO)3,spaceGroup:P6_3,id:mp-625733} |
| RD_253837484964_000 | computation | Reference Data From Materials Project: {formula:NdGa2,spaceGroup:P6/mmm,id:mp-2524} |
| RD_253838080066_000 | computation | Reference Data From Materials Project: {formula:Ag,spaceGroup:Fm-3m,id:mp-124} |
| RD_253871593354_000 | computation | Reference Data From Materials Project: {formula:Fe3C8(Br2N)8,spaceGroup:P-1,id:mp-648167} |
| RD_253890280439_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-782711} |
| RD_253905537411_000 | computation | Reference Data From Materials Project: {formula:Rb3MnO3,spaceGroup:P2_1/c,id:mp-567008} |
| RD_253925939617_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P6_3/mmc,id:mp-570150} |
| RD_253961924780_000 | computation | Reference Data From Materials Project: {formula:Zr5SiSb3,spaceGroup:P6_3/mcm,id:mp-542816} |
| RD_253966753253_000 | computation | Reference Data From Materials Project: {formula:NaBiSe2,spaceGroup:I4_1/amd,id:mp-35015} |
| RD_253968540085_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-781602} |
| RD_253998470872_000 | computation | Reference Data From Materials Project: {formula:CrP2Pb5O13,spaceGroup:Pcmn,id:mp-566933} |
| RD_254003792483_000 | computation | Reference Data From Materials Project: {formula:Ga2FeO4,spaceGroup:Imma,id:mp-690544} |
| RD_254016447442_000 | computation | Reference Data From Materials Project: {formula:Tl3PbCl5,spaceGroup:P2_12_12_1,id:mp-674359} |
| RD_254018815984_000 | computation | Reference Data From Materials Project: {formula:NaFeO2,spaceGroup:P6_3/mmc,id:mp-971633} |
| RD_254035296988_000 | computation | Reference Data From Materials Project: {formula:ZrFeP,spaceGroup:Pmnb,id:mp-20892} |
| RD_254041511416_000 | computation | Reference Data From Materials Project: {formula:Cu2WO4,spaceGroup:P1,id:mp-622026} |
| RD_254041688723_000 | computation | Reference Data From Materials Project: {formula:AlNi,spaceGroup:Pm-3m,id:mp-1487} |
| RD_254044482215_000 | computation | Reference Data From Materials Project: {formula:Ta3SBr7,spaceGroup:Cm,id:mp-31015} |
| RD_254063876506_000 | computation | Reference Data From Materials Project: {formula:EuBa2ReO6,spaceGroup:Fm-3m,id:mp-504674} |
| RD_254070450867_000 | computation | Reference Data From Materials Project: {formula:KC2N3,spaceGroup:P2_1/c,id:mp-567823} |
| RD_254076189479_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_457434032790_000 and ClusterEnergyAndForces_7atom_Si__TE_457434032790_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_254088453236_000 | computation | Reference Data From Materials Project: {formula:Pu2O3,spaceGroup:Ia3,id:mp-637224} |
| RD_254092377064_000 | computation | Reference Data From Materials Project: {formula:K2Pb2O3,spaceGroup:I2_13,id:mp-20694} |
| RD_254115170378_000 | computation | Reference Data From Materials Project: {formula:LiMnVO4,spaceGroup:P4_322,id:mp-774424} |
| RD_254126195881_000 | computation | Reference Data From Materials Project: {formula:Si6O13,spaceGroup:P6/mcc,id:mp-530027} |
| RD_254128872007_000 | computation | Reference Data From Materials Project: {formula:NaCaAs,spaceGroup:F-43m,id:mp-961685} |
| RD_254186589553_000 | computation | Reference Data From Materials Project: {formula:Nd2Se3,spaceGroup:I-42d,id:mp-32688} |
| RD_254194285468_000 | computation | Reference Data From Materials Project: {formula:LiBi2(PO4)3,spaceGroup:P-1,id:mp-504151} |
| RD_254219223860_000 | computation | Reference Data From Materials Project: {formula:RbTl2Bi,spaceGroup:Fm-3m,id:mp-867787} |
| RD_254235477024_000 | computation | Reference Data From Materials Project: {formula:Sr(CuO)2,spaceGroup:I4_1/amd,id:mp-13900} |
| RD_254245575536_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2O8F3,spaceGroup:F2mm,id:mp-763728} |
| RD_254262424347_000 | computation | Reference Data From Materials Project: {formula:Gd2Mo2C3,spaceGroup:C2/m,id:mp-12039} |
| RD_254302751935_000 | computation | Reference Data From Materials Project: {formula:YbTlPd,spaceGroup:P-62m,id:mp-11548} |
| RD_254303632394_000 | computation | Reference Data From Materials Project: {formula:HfInAu2,spaceGroup:Fm-3m,id:mp-574025} |
| RD_254326070371_000 | computation | Reference Data From Materials Project: {formula:Y2CuRh,spaceGroup:Fm-3m,id:mp-865587} |
| RD_254339362096_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:C2/m,id:mp-676020} |
| RD_254348708819_000 | computation | Reference Data From Materials Project: {formula:RbLaSe2,spaceGroup:R-3m,id:mp-7176} |
| RD_254354920926_000 | computation | Reference Data From Materials Project: {formula:Na2MgSn,spaceGroup:P6_3/mmc,id:mp-865625} |
| RD_254368169199_000 | computation | Reference Data From Materials Project: {formula:TbH3(CO2)3,spaceGroup:R3m,id:mp-642991} |
| RD_254373051385_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-850226} |
| RD_254382771093_000 | computation | Reference Data From Materials Project: {formula:Li9S3N,spaceGroup:Pm-3m,id:mp-557964} |
| RD_254395686691_000 | computation | Reference Data From Materials Project: {formula:CsCr3O8,spaceGroup:Pmcn,id:mp-641545} |
| RD_254404336163_000 | computation | Reference Data From Materials Project: {formula:Mo(RhO3)2,spaceGroup:P4_2/mnm,id:mp-25070} |
| RD_254430961644_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:C2/m,id:mp-777506} |
| RD_254463294789_000 | computation | Reference Data From Materials Project: {formula:AlRu,spaceGroup:Pm-3m,id:mp-542569} |
| RD_254490923213_000 | computation | Reference Data From Materials Project: {formula:LaMgI5,spaceGroup:P2_1,id:mp-770579} |
| RD_254497246935_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_280586968306_000 and ClusterEnergyAndForces_6atom_Si__TE_280586968306_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_254508068894_000 | computation | Reference Data From Materials Project: {formula:CIClF4,spaceGroup:Ccme,id:mp-556844} |
| RD_254532005027_000 | computation | Reference Data From Materials Project: {formula:RbH,spaceGroup:Fm-3m,id:mp-24721} |
| RD_254606538356_000 | computation | LiSi in AFLOW crystal prototype A13B4_oP34_55_a3g3h_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_254618820518_000 | computation | Reference Data From Materials Project: {formula:UP2,spaceGroup:P4/nmm,id:mp-413} |
| RD_254627346670_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P2_1/c,id:mp-758218} |
| RD_254632928747_000 | computation | Reference Data From Materials Project: {formula:Ta4GaSe8,spaceGroup:F-43m,id:mp-3663} |
| RD_254649111422_000 | computation | Reference Data From Materials Project: {formula:Mo2HO6,spaceGroup:Pm,id:mp-626087} |
| RD_254653812450_000 | computation | Reference Data From Materials Project: {formula:LiCr(CoO3)2,spaceGroup:C2/m,id:mp-779929} |
| RD_254685095481_000 | computation | Reference Data From Materials Project: {formula:Li2SnP2O7,spaceGroup:P2_1/c,id:mp-757946} |
| RD_254687612830_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5O2F9,spaceGroup:P1,id:mp-765897} |
| RD_254696630016_000 | computation | Reference Data From Materials Project: {formula:NaSb3O8,spaceGroup:P2_1/c,id:mp-753000} |
| RD_254727784833_000 | computation | Reference Data From Materials Project: {formula:Nd,spaceGroup:P6_3/mmc,id:mp-123} |
| RD_254738166985_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P-3,id:mp-868756} |
| RD_254746069918_000 | computation | Reference Data From Materials Project: {formula:Yb2TbPrS6,spaceGroup:P2_1/m,id:mp-13292} |
| RD_254776143434_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_254787310920_000 | computation | Reference Data From Materials Project: {formula:Si4Cu5(HO7)2,spaceGroup:Pcab,id:mp-709325} |
| RD_254789333100_000 | computation | Reference Data From Materials Project: {formula:Zn4B6SeO12,spaceGroup:I-43m,id:mp-14921} |
| RD_254796569599_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P-1,id:mp-769716} |
| RD_254813654987_000 | computation | Reference Data From Materials Project: {formula:LiPt3,spaceGroup:Pm-3m,id:mp-861931} |
| RD_254824614426_000 | computation | Reference Data From Materials Project: {formula:YMgNi4,spaceGroup:F-43m,id:mp-3433} |
| RD_254826099473_000 | computation | Reference Data From Materials Project: {formula:K(SnSe2)2,spaceGroup:Cm,id:mp-28769} |
| RD_254828159696_000 | computation | Reference Data From Materials Project: {formula:TlIn3S5,spaceGroup:C2/m,id:mp-572596} |
| RD_254841289904_000 | computation | MgY in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_254868120056_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:Pc,id:mp-763002} |
| RD_254889311661_000 | computation | Reference Data From Materials Project: {formula:Eu(Sb3Ru)4,spaceGroup:Im3,id:mp-20855} |
| RD_254909973369_000 | computation | Reference Data From Materials Project: {formula:Hg6S4IBr2Cl,spaceGroup:Pmcn,id:mp-23652} |
| RD_254916809857_000 | computation | Reference Data From Materials Project: {formula:VFe,spaceGroup:Pm-3m,id:mp-1335} |
| RD_254922191514_000 | computation | Reference Data From Materials Project: {formula:KBi(PS3)2,spaceGroup:P2_1,id:mp-557437} |
| RD_254924114617_000 | computation | Reference Data From Materials Project: {formula:Ba3NaSi23,spaceGroup:Pm-3n,id:mp-18228} |
| RD_254936049271_000 | computation | Reference Data From Materials Project: {formula:AlB3H14N,spaceGroup:P2_1/c,id:mp-706662} |
| RD_254936315883_000 | computation | Reference Data From Materials Project: {formula:Sr5P3BrO12,spaceGroup:P6_3/m,id:mp-23141} |
| RD_254953327986_000 | computation | Sr in AFLOW crystal prototype A_hP1_191_a (Simple Hexagonal Lattice). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_254978813703_000 | computation | Reference Data From Materials Project: {formula:Co(HO)2,spaceGroup:P3m1,id:mp-625956} |
| RD_254996682660_000 | computation | Reference Data From Materials Project: {formula:ReCl5,spaceGroup:P2_1/c,id:mp-27645} |
| RD_255004390975_000 | computation | Reference Data From Materials Project: {formula:La2Cu2O5,spaceGroup:Pmcb,id:mp-5696} |
| RD_255009035242_000 | computation | Reference Data From Materials Project: {formula:ErNbRu2,spaceGroup:Fm-3m,id:mp-867919} |
| RD_255010855657_000 | computation | Reference Data From Materials Project: {formula:Y2Co17,spaceGroup:P6_3/mmc,id:mp-570718} |
| RD_255010870487_000 | computation | Reference Data From Materials Project: {formula:Ce10Si8O3,spaceGroup:P6/mmm,id:mp-555617} |
| RD_255012906664_000 | computation | Reference Data From Materials Project: {formula:Rb4Sb2O5,spaceGroup:Pbnm,id:mp-867570} |
| RD_255044324015_000 | computation | Reference Data From Materials Project: {formula:Sr2SnO4,spaceGroup:P4_2/ncm,id:mp-4287} |
| RD_255050260236_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:C2/m,id:mp-763206} |
| RD_255059429401_000 | computation | Reference Data From Materials Project: {formula:LiMnNiO4,spaceGroup:Imma,id:mp-773367} |
| RD_255066131199_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_255079242810_000 | computation | Reference Data From Materials Project: {formula:Li5(NiN)3,spaceGroup:P-62m,id:mp-7080} |
| RD_255088978082_000 | computation | Reference Data From Materials Project: {formula:YbSnPt,spaceGroup:P-62m,id:mp-22779} |
| RD_255100495104_000 | computation | Reference Data From Materials Project: {formula:ScBi,spaceGroup:Fm-3m,id:mp-570632} |
| RD_255117199638_000 | computation | Reference Data From Materials Project: {formula:Na2Si2O5,spaceGroup:Pc2_1b,id:mp-554856} |
| RD_255145655608_000 | computation | Reference Data From Materials Project: {formula:Yb2Ag7,spaceGroup:Cmcm,id:mp-569486} |
| RD_255172781291_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P1,id:mp-777089} |
| RD_255177381741_000 | computation | Reference Data From Materials Project: {formula:Li4Co5CuO12,spaceGroup:C2/m,id:mp-773165} |
| RD_255199274215_000 | computation | Reference Data From Materials Project: {formula:KY2CuS4,spaceGroup:Cmcm,id:mp-11602} |
| RD_255205461631_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Cc,id:mp-780891} |
| RD_255230398632_000 | computation | Reference Data From Materials Project: {formula:Pm2HgGe,spaceGroup:Fm-3m,id:mp-863686} |
| RD_255243267251_000 | computation | Reference Data From Materials Project: {formula:Sr2ErGaCu2O7,spaceGroup:I2cm,id:mp-541324} |
| RD_255251870143_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_420332879023_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_420332879023_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_255304579379_000 | computation | Reference Data From Materials Project: {formula:TbIn2Ni,spaceGroup:Cmcm,id:mp-672325} |
| RD_255304924618_000 | computation | Reference Data From Materials Project: {formula:La5Sb3Br,spaceGroup:P6_3/mcm,id:mp-29684} |
| RD_255306636662_000 | computation | Reference Data From Materials Project: {formula:YPPt,spaceGroup:P-6m2,id:mp-16304} |
| RD_255313715246_000 | computation | MgSi in AFLOW crystal prototype A2B_oP12_62_2c_c (metal-oxide; O2Zr1, ICSD #56696). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_255319778757_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pnna,id:mp-763100} |
| RD_255328404076_000 | computation | Reference Data From Materials Project: {formula:Sn7Ru3,spaceGroup:Im-3m,id:mp-22344} |
| RD_255329314612_000 | computation | SZn in AFLOW crystal prototype AB_hP36_156_6a6b6c_6a6b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_255336606707_000 | computation | Reference Data From Materials Project: {formula:TiSn9O20,spaceGroup:C2/m,id:mp-766163} |
| RD_255336631949_000 | computation | Reference Data From Materials Project: {formula:KSmP3HO10,spaceGroup:P-1,id:mp-542266} |
| RD_255340061979_000 | computation | Reference Data From Materials Project: {formula:Ti3(BiO3)4,spaceGroup:C2ce,id:mp-622198} |
| RD_255365314495_000 | computation | Reference Data From Materials Project: {formula:GaS,spaceGroup:P6_3/mmc,id:mp-2507} |
| RD_255368459710_000 | computation | Reference Data From Materials Project: {formula:TiPbO3,spaceGroup:Pm-3m,id:mp-19845} |
| RD_255380984864_000 | computation | AuPd in AFLOW crystal prototype AB3_cP4_221_a_c (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_255434836051_000 | computation | Reference Data From Materials Project: {formula:MnGaNi2,spaceGroup:I4/mmm,id:mp-601285} |
| RD_255461698246_000 | computation | Reference Data From Materials Project: {formula:GdAl3Pd2,spaceGroup:P6/mmm,id:mp-22505} |
| RD_255476224987_000 | computation | Reference Data From Materials Project: {formula:CsReF6,spaceGroup:R-3,id:mp-9632} |
| RD_255483056119_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:Cmcm,id:mp-868656} |
| RD_255490125988_000 | computation | Reference Data From Materials Project: {formula:AlTc2Pb,spaceGroup:F-43m,id:mp-631582} |
| RD_255513724353_000 | computation | Reference Data From Materials Project: {formula:VH24C8S2N2O9,spaceGroup:P2_1/c,id:mp-745144} |
| RD_255531243658_000 | computation | Reference Data From Materials Project: {formula:SrCO3,spaceGroup:R-3c,id:mp-38035} |
| RD_255549267003_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P-1,id:mp-779207} |
| RD_255556703192_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_255564919941_000 | computation | Reference Data From Materials Project: {formula:Sm4Mo4O11,spaceGroup:Pmcb,id:mp-19635} |
| RD_255568584275_000 | computation | Reference Data From Materials Project: {formula:Bi2Pd3S2,spaceGroup:R-3m,id:mp-554304} |
| RD_255574467580_000 | computation | Reference Data From Materials Project: {formula:MgTlP(H6O5)2,spaceGroup:Pnm2_1,id:mp-554894} |
| RD_255575255799_000 | computation | Reference Data From Materials Project: {formula:Bi6Cl3O7F,spaceGroup:Pmcn,id:mp-554249} |
| RD_255575316375_000 | computation | Reference Data From Materials Project: {formula:Sr(ClO2)2,spaceGroup:Ccce,id:mp-555474} |
| RD_255575956422_000 | computation | Reference Data From Materials Project: {formula:Li2VFeO4,spaceGroup:I-4m2,id:mp-868647} |
| RD_255577361023_000 | computation | Reference Data From Materials Project: {formula:As4Pb8Cl6O11,spaceGroup:P2_1/c,id:mp-653995} |
| RD_255592722403_000 | computation | Reference Data From Materials Project: {formula:LiDySe2,spaceGroup:I4_1/amd,id:mp-35717} |
| RD_255596915470_000 | computation | Reference Data From Materials Project: {formula:Al3CrO6,spaceGroup:Pc,id:mp-762236} |
| RD_255611852529_000 | computation | Reference Data From Materials Project: {formula:Ta2Br5,spaceGroup:Ia-3d,id:mp-680077} |
| RD_255650755206_000 | computation | Reference Data From Materials Project: {formula:Gd3Se4,spaceGroup:I-43d,id:mp-672292} |
| RD_255656114530_000 | computation | Reference Data From Materials Project: {formula:HfMnSi,spaceGroup:Pmnb,id:mp-20192} |
| RD_255657436213_000 | computation | Ce 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_255659207085_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:Pmnb,id:mp-767896} |
| RD_255687282215_000 | computation | Reference Data From Materials Project: {formula:K2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-601952} |
| RD_255708582401_000 | computation | Reference Data From Materials Project: {formula:P4S5,spaceGroup:P2_1,id:mp-690} |
| RD_255722669059_000 | computation | Reference Data From Materials Project: {formula:V7(O2F3)3,spaceGroup:Cc2e,id:mp-765011} |
| RD_255725390202_000 | computation | Reference Data From Materials Project: {formula:K2Cu3Ge5O14,spaceGroup:P-1,id:mp-556755} |
| RD_255754648057_000 | computation | Reference Data From Materials Project: {formula:SmMgGa,spaceGroup:P-62m,id:mp-11157} |
| RD_255762205806_000 | computation | Reference Data From Materials Project: {formula:Li2Ca,spaceGroup:Fd-3m,id:mp-11644} |
| RD_255782307363_000 | computation | Reference Data From Materials Project: {formula:NdDyMg2,spaceGroup:Fm-3m,id:mp-866063} |
| RD_255789681146_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:P3_121,id:mp-758715} |
| RD_255790330789_000 | computation | Reference Data From Materials Project: {formula:TbGa3,spaceGroup:Pm-3m,id:mp-11418} |
| RD_255797658959_000 | computation | Reference Data From Materials Project: {formula:Fe3Sn,spaceGroup:Pm-3m,id:mp-22461} |
| RD_255799617586_000 | computation | Reference Data From Materials Project: {formula:MgNi3B2,spaceGroup:P6_422,id:mp-571428} |
| RD_255804128432_000 | computation | Reference Data From Materials Project: {formula:Ru7C20(SO10)2,spaceGroup:P2_12_12_1,id:mp-650996} |
| RD_255816967961_000 | computation | Reference Data From Materials Project: {formula:Ba2Mg(BO3)2,spaceGroup:R-3m,id:mp-9259} |
| RD_255826641292_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:P1,id:mp-777712} |
| RD_255848447713_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624418} |
| RD_255852681928_000 | computation | Reference Data From Materials Project: {formula:CaIn2O4,spaceGroup:Fd-3m,id:mp-22766} |
| RD_255869007830_000 | computation | Reference Data From Materials Project: {formula:BaY2CuO5,spaceGroup:Pmcn,id:mp-542733} |
| RD_255878081519_000 | computation | Reference Data From Materials Project: {formula:La4Bi3,spaceGroup:I-43d,id:mp-23187} |
| RD_255882011716_000 | computation | Reference Data From Materials Project: {formula:Tb3Si2S8I,spaceGroup:C2/c,id:mp-560853} |
| RD_255882544764_000 | computation | Reference Data From Materials Project: {formula:Mn2OF2,spaceGroup:Cc,id:mp-764305} |
| RD_255923877869_000 | computation | MgSn in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_255924392091_000 | computation | Reference Data From Materials Project: {formula:Nd2O3,spaceGroup:C2/m,id:mp-556995} |
| RD_255925309989_000 | computation | Reference Data From Materials Project: {formula:ScRh,spaceGroup:Pm-3m,id:mp-1780} |
| RD_255925400354_000 | computation | Reference Data From Materials Project: {formula:Cu3AsS3,spaceGroup:I-43m,id:mp-504884} |
| RD_255931924771_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3(P2O7)4,spaceGroup:P1,id:mp-778342} |
| RD_255934089444_000 | computation | Reference Data From Materials Project: {formula:Cs2ZrTlOF5,spaceGroup:I4mm,id:mp-42227} |
| RD_255960178680_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_697069857593_000 and ClusterEnergyAndForces_5atom_Si__TE_697069857593_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_255985883413_000 | computation | Reference Data From Materials Project: {formula:Cs2MnFe(CN)6,spaceGroup:Fm-3m,id:mp-640345} |
| RD_256012238141_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P-6c2,id:mp-540471} |
| RD_256017183794_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_256026486634_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:Pbcn,id:mp-759360} |
| RD_256034969851_000 | computation | Reference Data From Materials Project: {formula:TlV5S8,spaceGroup:C2,id:mp-29227} |
| RD_256035524516_000 | computation | Reference Data From Materials Project: {formula:K2HgC2S2(BrN)2,spaceGroup:P6_3/m,id:mp-556327} |
| RD_256038660277_000 | computation | Reference Data From Materials Project: {formula:InCuO2,spaceGroup:P6_3/mmc,id:mp-549158} |
| RD_256053749980_000 | computation | Reference Data From Materials Project: {formula:CaCuAs,spaceGroup:P6_3/mmc,id:mp-4120} |
| RD_256059491596_000 | computation | Reference Data From Materials Project: {formula:Nd2P3Au,spaceGroup:P2_1/c,id:mp-29972} |
| RD_256084136845_000 | computation | Reference Data From Materials Project: {formula:VCrMoO7,spaceGroup:P-1,id:mp-19015} |
| RD_256087456302_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3Al2F14,spaceGroup:I2_13,id:mp-555730} |
| RD_256093896543_000 | computation | Reference Data From Materials Project: {formula:AgO,spaceGroup:F-43m,id:mp-8222} |
| RD_256095896632_000 | computation | Reference Data From Materials Project: {formula:Mn14Sb13,spaceGroup:C2/c,id:mp-684805} |
| RD_256108650917_000 | computation | Reference Data From Materials Project: {formula:NaNdTl2,spaceGroup:Fm-3m,id:mp-865122} |
| RD_256137273890_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:P-1,id:mp-868566} |
| RD_256160193232_000 | computation | Reference Data From Materials Project: {formula:U2Fe12P7,spaceGroup:P-6,id:mp-865419} |
| RD_256174480942_000 | computation | Reference Data From Materials Project: {formula:Ho2TiO5,spaceGroup:Cmcm,id:mp-752724} |
| RD_256184037290_000 | computation | Reference Data From Materials Project: {formula:CeGe2,spaceGroup:I4_1/amd,id:mp-21055} |
| RD_256193536645_000 | computation | Reference Data From Materials Project: {formula:CsSmO2,spaceGroup:P6_3/mmc,id:mp-7977} |
| RD_256193727077_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO4)2,spaceGroup:P-3,id:mp-764976} |
| RD_256212930590_000 | computation | Reference Data From Materials Project: {formula:CaMnB2O5,spaceGroup:P2_1/c,id:mp-565633} |
| RD_256269962907_000 | computation | Reference Data From Materials Project: {formula:Ca2MgIn,spaceGroup:Fm-3m,id:mp-867350} |
| RD_256277910087_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_917900611141_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_917900611141_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_256289966020_000 | computation | Reference Data From Materials Project: {formula:Pr3RuI3,spaceGroup:P2_1/m,id:mp-28746} |
| RD_256297882211_000 | computation | Reference Data From Materials Project: {formula:LiInGe,spaceGroup:F-43m,id:mp-16343} |
| RD_256321046708_000 | computation | Reference Data From Materials Project: {formula:TaO2F,spaceGroup:P4_2/mmc,id:mp-33997} |
| RD_256322336130_000 | computation | Reference Data From Materials Project: {formula:Hg19(As5Br9)2,spaceGroup:P-1,id:mp-504876} |
| RD_256323689445_000 | computation | Reference Data From Materials Project: {formula:Co3C,spaceGroup:Pbnm,id:mp-20925} |
| RD_256326121718_000 | computation | Reference Data From Materials Project: {formula:LaSiNi,spaceGroup:I4_1md,id:mp-7030} |
| RD_256326182107_000 | computation | Reference Data From Materials Project: {formula:GdP4H4NO12,spaceGroup:P2_1/c,id:mp-560412} |
| RD_256330809368_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:F-43m,id:mp-22913} |
| RD_256337508484_000 | computation | Reference Data From Materials Project: {formula:Rb3Mn2Cl7,spaceGroup:I4/mmm,id:mp-568008} |
| RD_256339034189_000 | computation | Reference Data From Materials Project: {formula:PbS,spaceGroup:Cm2e,id:mp-20526} |
| RD_256343641843_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P1,id:mp-774379} |
| RD_256348077781_000 | computation | Reference Data From Materials Project: {formula:Sn5(PO5)2,spaceGroup:P-1,id:mp-560715} |
| RD_256353542981_000 | computation | Reference Data From Materials Project: {formula:Sr(H2N)2,spaceGroup:I4_1/amd,id:mp-696969} |
| RD_256356696732_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:F-43m,id:mp-2691} |
| RD_256360525644_000 | computation | OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_256385044983_000 | computation | Reference Data From Materials Project: {formula:Sn2Pt,spaceGroup:Fm-3m,id:mp-19962} |
| RD_256398864280_000 | computation | Reference Data From Materials Project: {formula:TaS2,spaceGroup:P6_3/mmc,id:mp-1984} |
| RD_256422293779_000 | computation | Reference Data From Materials Project: {formula:TbK2O3,spaceGroup:C2/c,id:mp-755592} |
| RD_256441556239_000 | computation | Reference Data From Materials Project: {formula:Al12Tc,spaceGroup:Im3,id:mp-16719} |
| RD_256471081333_000 | computation | Reference Data From Materials Project: {formula:BiTeO4,spaceGroup:P1,id:mp-675724} |
| RD_256515543270_000 | computation | Reference Data From Materials Project: {formula:Mn2PO5,spaceGroup:P-1,id:mp-771449} |
| RD_256557605427_000 | computation | Reference Data From Materials Project: {formula:Te2Au,spaceGroup:C2/m,id:mp-567525} |
| RD_256557939363_000 | computation | Reference Data From Materials Project: {formula:TaNi2TeSe,spaceGroup:Pmnb,id:mp-622009} |
| RD_256581437195_000 | computation | Reference Data From Materials Project: {formula:Sr(H8O5)2,spaceGroup:Cc,id:mp-626287} |
| RD_256612336070_000 | computation | Reference Data From Materials Project: {formula:BaCuAs2O7,spaceGroup:P2_1/c,id:mp-6571} |
| RD_256613753825_000 | computation | Reference Data From Materials Project: {formula:Li6Ti9O20,spaceGroup:C2/m,id:mp-768114} |
| RD_256645697039_000 | computation | Reference Data From Materials Project: {formula:Cs2PtF6,spaceGroup:P-3m1,id:mp-8191} |
| RD_256669911141_000 | computation | Reference Data From Materials Project: {formula:NaMn7O12,spaceGroup:Im3,id:mp-18999} |
| RD_256670547728_000 | computation | Reference Data From Materials Project: {formula:ZnH2(CO2)2,spaceGroup:P2_1,id:mp-709039} |
| RD_256673378442_000 | computation | Reference Data From Materials Project: {formula:Nb3Cr3C,spaceGroup:Fd-3m,id:mp-17768} |
| RD_256682261730_000 | computation | Reference Data From Materials Project: {formula:RbTaO3,spaceGroup:C2/m,id:mp-3033} |
| RD_256684372617_000 | computation | Reference Data From Materials Project: {formula:Cr3WO8,spaceGroup:P6_3mc,id:mp-773181} |
| RD_256690258075_000 | computation | Reference Data From Materials Project: {formula:PrTe,spaceGroup:Pm-3m,id:mp-7131} |
| RD_256694087652_000 | computation | Reference Data From Materials Project: {formula:NaF,spaceGroup:Fm-3m,id:mp-682} |
| RD_256725481072_000 | computation | Reference Data From Materials Project: {formula:LiMgSnPt,spaceGroup:F-43m,id:mp-11806} |
| RD_256728279950_000 | computation | Reference Data From Materials Project: {formula:Cs2KAgF6,spaceGroup:Fm-3m,id:mp-13687} |
| RD_256749291920_000 | computation | Reference Data From Materials Project: {formula:Li5FeO4,spaceGroup:Pnnm,id:mp-781056} |
| RD_256783895236_000 | computation | Reference Data From Materials Project: {formula:Ca5V3O12F,spaceGroup:P-1,id:mp-565819} |
| RD_256830246107_000 | computation | Reference Data From Materials Project: {formula:As2PbO4,spaceGroup:P2_1/c,id:mp-28537} |
| RD_256851682400_000 | computation | Reference Data From Materials Project: {formula:Li6V5O12,spaceGroup:P1,id:mp-765419} |
| RD_256852074768_000 | computation | Reference Data From Materials Project: {formula:Na4Al11Si13Ag7O48,spaceGroup:P1,id:mp-695373} |
| RD_256862456317_000 | computation | Reference Data From Materials Project: {formula:Nb3Si,spaceGroup:Pm-3m,id:mp-1004} |
| RD_256863404614_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:P2,id:mp-780924} |
| RD_256882035997_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_1,id:mp-31784} |
| RD_256893018636_000 | computation | Reference Data From Materials Project: {formula:LiCoBO3,spaceGroup:P-6,id:mp-769824} |
| RD_256899673131_000 | computation | Reference Data From Materials Project: {formula:Li3N,spaceGroup:P6_3/mmc,id:mp-2341} |
| RD_256928434363_000 | computation | Reference Data From Materials Project: {formula:Na3V2(PO4)3,spaceGroup:C2/c,id:mp-777202} |
| RD_256979196178_000 | computation | Reference Data From Materials Project: {formula:EuY2O4,spaceGroup:P2_1/m,id:mp-770073} |
| RD_256985948584_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pnma,id:mp-777559} |
| RD_256992239912_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_256992279522_000 | computation | Reference Data From Materials Project: {formula:Ce8Ni18P11,spaceGroup:P-6m2,id:mp-571125} |
| RD_257003963371_000 | computation | Reference Data From Materials Project: {formula:Yb5Sb3,spaceGroup:P6_3/mcm,id:mp-201} |
| RD_257028274433_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V7O18,spaceGroup:Pmc2_1,id:mp-769491} |
| RD_257041473959_000 | computation | Reference Data From Materials Project: {formula:Zn2Ge3O8,spaceGroup:P4_332,id:mp-27843} |
| RD_257051966112_000 | computation | Reference Data From Materials Project: {formula:IrN2,spaceGroup:Pmnn,id:mp-13076} |
| RD_257055852077_000 | computation | Reference Data From Materials Project: {formula:Li2SbS2,spaceGroup:P2_12_12_1,id:mp-776356} |
| RD_257065859633_000 | computation | Reference Data From Materials Project: {formula:KPH3O4F,spaceGroup:P2_1/c,id:mp-24214} |
| RD_257075786028_000 | computation | Reference Data From Materials Project: {formula:Ca(B3O5)2,spaceGroup:P2_1/c,id:mp-558358} |
| RD_257103122088_000 | computation | Reference Data From Materials Project: {formula:NdTl(PO3)4,spaceGroup:P2_1/c,id:mp-540742} |
| RD_257113572563_000 | computation | Reference Data From Materials Project: {formula:V3NiO8,spaceGroup:Cm,id:mp-776184} |
| RD_257128784223_000 | computation | Reference Data From Materials Project: {formula:Sc2AlTc,spaceGroup:Fm-3m,id:mp-862543} |
| RD_257132893008_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:P2_1/c,id:mp-772862} |
| RD_257134442376_000 | computation | Reference Data From Materials Project: {formula:CaV4(CuO4)3,spaceGroup:Im3,id:mp-542267} |
| RD_257138167627_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_536258578549_000 and ClusterEnergyAndForces_4atom_Si__TE_536258578549_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_257160297081_000 | computation | Reference Data From Materials Project: {formula:CoNiH24(SO10)2,spaceGroup:C2/c,id:mp-542386} |
| RD_257160812440_000 | computation | Reference Data From Materials Project: {formula:VFe2Ni3(PO4)6,spaceGroup:R3,id:mp-764497} |
| RD_257178714944_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-769501} |
| RD_257181981604_000 | computation | Reference Data From Materials Project: {formula:SrLi2Nb2O7,spaceGroup:I4/mmm,id:mp-561294} |
| RD_257203051816_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-776313} |
| RD_257213320916_000 | computation | Reference Data From Materials Project: {formula:SbP2O7,spaceGroup:P2_1/c,id:mp-684496} |
| RD_257214199842_000 | computation | Reference Data From Materials Project: {formula:LuMnO3,spaceGroup:P6_3cm,id:mp-18808} |
| RD_257260051013_000 | computation | Reference Data From Materials Project: {formula:CaHg11,spaceGroup:Pm-3m,id:mp-30475} |
| RD_257301095959_000 | computation | Reference Data From Materials Project: {formula:FeCu2GeS4,spaceGroup:I-42m,id:mp-22053} |
| RD_257307624743_000 | computation | Reference Data From Materials Project: {formula:Dy3Al5O12,spaceGroup:Ia-3d,id:mp-772195} |
| RD_257315685112_000 | computation | BO in AFLOW crystal prototype A6B_hR14_166_2h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_257316514498_000 | computation | Reference Data From Materials Project: {formula:ScIr3C,spaceGroup:Pm-3m,id:mp-624739} |
| RD_257317310005_000 | computation | Reference Data From Materials Project: {formula:Li5GaO4,spaceGroup:P4_22_12,id:mp-37207} |
| RD_257327010704_000 | computation | Reference Data From Materials Project: {formula:Ti2AlTc,spaceGroup:Fm-3m,id:mp-861637} |
| RD_257351983013_000 | computation | Reference Data From Materials Project: {formula:Al2HgO4,spaceGroup:Fd-3m,id:mp-756317} |
| RD_257372439412_000 | computation | Reference Data From Materials Project: {formula:SmCuSeF,spaceGroup:P4/nmm,id:mp-22392} |
| RD_257398579614_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Cc,id:mp-585432} |
| RD_257421579066_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-853200} |
| RD_257422403939_000 | computation | Reference Data From Materials Project: {formula:Cs2GeO3,spaceGroup:P2_1/c,id:mp-573150} |
| RD_257434611450_000 | computation | Reference Data From Materials Project: {formula:NdVO3,spaceGroup:Pbnm,id:mp-556421} |
| RD_257435297624_000 | computation | Reference Data From Materials Project: {formula:K2NaMoF6,spaceGroup:Fm-3m,id:mp-556487} |
| RD_257453161648_000 | computation | Reference Data From Materials Project: {formula:Tb10Ti6O27,spaceGroup:Cm,id:mp-34439} |
| RD_257463300710_000 | computation | Reference Data From Materials Project: {formula:Ta,spaceGroup:Im-3m,id:mp-50} |
| RD_257472001933_000 | computation | Reference Data From Materials Project: {formula:Li6WO6,spaceGroup:R-3,id:mp-775983} |
| RD_257476977530_000 | computation | Reference Data From Materials Project: {formula:Li3Bi,spaceGroup:Fm-3m,id:mp-23222} |
| RD_257489337289_000 | computation | Reference Data From Materials Project: {formula:Na4MnO3,spaceGroup:Ibca,id:mp-775612} |
| RD_257530691317_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/nbm,id:mp-560754} |
| RD_257534049271_000 | computation | Reference Data From Materials Project: {formula:Ba2HoTaO6,spaceGroup:Fm-3m,id:mp-13001} |
| RD_257581186387_000 | computation | TeZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_257614296602_000 | computation | Reference Data From Materials Project: {formula:Cu2Ag2O3,spaceGroup:I4_1/amd,id:mp-4362} |
| RD_257617481265_000 | computation | Reference Data From Materials Project: {formula:NiMoO4,spaceGroup:P2/c,id:mp-19019} |
| RD_257630509207_000 | computation | Reference Data From Materials Project: {formula:Rb2TeH6SO10,spaceGroup:P2_1/c,id:mp-721552} |
| RD_257632507528_000 | computation | Reference Data From Materials Project: {formula:Er7(NiTe)2,spaceGroup:Im2m,id:mp-29914} |
| RD_257633768039_000 | computation | Reference Data From Materials Project: {formula:K2P3H5O11,spaceGroup:C2/c,id:mp-721562} |
| RD_257638832271_000 | computation | Reference Data From Materials Project: {formula:Li8BiS6,spaceGroup:P6_3cm,id:mp-766423} |
| RD_257642787102_000 | computation | Reference Data From Materials Project: {formula:Nb4B3C2,spaceGroup:Cmcm,id:mp-29980} |
| RD_257648239102_000 | computation | Reference Data From Materials Project: {formula:Na2Ca2(CO3)3,spaceGroup:Cm2m,id:mp-557391} |
| RD_257688116812_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P-1,id:mp-780647} |
| RD_257724974385_000 | computation | Reference Data From Materials Project: {formula:Sr2InPd2,spaceGroup:C2/c,id:mp-20843} |
| RD_257732633570_000 | computation | Reference Data From Materials Project: {formula:Nd2Zr2O7,spaceGroup:Fd-3m,id:mp-5977} |
| RD_257744615380_000 | computation | Reference Data From Materials Project: {formula:CsFeCl3,spaceGroup:P6_3/mmc,id:mp-29400} |
| RD_257754416438_000 | computation | Reference Data From Materials Project: {formula:HfAlCu2,spaceGroup:Fm-3m,id:mp-10887} |
| RD_257755047560_000 | computation | Reference Data From Materials Project: {formula:YNiGe3,spaceGroup:Cmmm,id:mp-8467} |
| RD_257762530423_000 | computation | Reference Data From Materials Project: {formula:Al2Au,spaceGroup:Fm-3m,id:mp-2647} |
| RD_257770528990_000 | computation | Reference Data From Materials Project: {formula:Tl6S,spaceGroup:P31m,id:mp-755169} |
| RD_257780269204_000 | computation | Reference Data From Materials Project: {formula:ErPt2,spaceGroup:Fd-3m,id:mp-480} |
| RD_257796797994_000 | computation | Reference Data From Materials Project: {formula:VGaFe2,spaceGroup:Fm-3m,id:mp-21883} |
| RD_257819199003_000 | computation | ClCs 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_257836593198_000 | computation | InP 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_257844132591_000 | computation | Reference Data From Materials Project: {formula:GaSe2NCl6,spaceGroup:P2_1/c,id:mp-567956} |
| RD_257857126079_000 | computation | Reference Data From Materials Project: {formula:Nb3Te,spaceGroup:Pm-3n,id:mp-570751} |
| RD_257857138430_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P-1,id:mp-764360} |
| RD_257877743447_000 | computation | Reference Data From Materials Project: {formula:Ta4Ni2C,spaceGroup:Fd-3m,id:mp-867754} |
| RD_257888994402_000 | computation | Reference Data From Materials Project: {formula:Na3TiCl6,spaceGroup:P2_1/c,id:mp-29850} |
| RD_257892262220_000 | computation | Reference Data From Materials Project: {formula:Sc2V2O7,spaceGroup:Fd-3m,id:mp-769885} |
| RD_257893917227_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(BO4)2,spaceGroup:Pc,id:mp-763208} |
| RD_257898723904_000 | computation | Reference Data From Materials Project: {formula:CsFeH24(SeO10)2,spaceGroup:Pa3,id:mp-745125} |
| RD_257913586329_000 | computation | Reference Data From Materials Project: {formula:ZrBeCd,spaceGroup:F-43m,id:mp-631509} |
| RD_257922228064_000 | computation | Reference Data From Materials Project: {formula:TmPd,spaceGroup:Pm-3m,id:mp-348} |
| RD_257961450295_000 | computation | CSi in AFLOW crystal prototype AB_hP8_186_ab_ab (Moissanite-4H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_257963236301_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:C2/m,id:mp-777718} |
| RD_257971628625_000 | computation | Reference Data From Materials Project: {formula:NaCo2P3O10,spaceGroup:P2_1/m,id:mp-763900} |
| RD_257978656273_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)2,spaceGroup:C2/c,id:mp-772684} |
| RD_257983743334_000 | computation | Reference Data From Materials Project: {formula:Zn3(PO4)2,spaceGroup:P2_1/c,id:mp-31005} |
| RD_257989886951_000 | computation | Reference Data From Materials Project: {formula:DyPaTc2,spaceGroup:Fm-3m,id:mp-867278} |
| RD_258004140248_000 | computation | Reference Data From Materials Project: {formula:LiCePCO7,spaceGroup:P2_1,id:mp-768198} |
| RD_258009008041_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Fe3Sb3O16,spaceGroup:Cm,id:mp-766782} |
| RD_258025322796_000 | computation | Reference Data From Materials Project: {formula:Li2CuP,spaceGroup:P6_3/mmc,id:mp-12029} |
| RD_258025714941_000 | computation | Reference Data From Materials Project: {formula:Ba2LiReN4,spaceGroup:P2_1/m,id:mp-10555} |
| RD_258027250420_000 | computation | Reference Data From Materials Project: {formula:Ti4Bi2O11,spaceGroup:C2/c,id:mp-559154} |
| RD_258031203339_000 | computation | Reference Data From Materials Project: {formula:Ag4S(NO)2,spaceGroup:Pc2_1n,id:mp-560947} |
| RD_258052301282_000 | computation | Reference Data From Materials Project: {formula:PrTl3,spaceGroup:Pm-3m,id:mp-2026} |
| RD_258055140948_000 | computation | Reference Data From Materials Project: {formula:Cu2PO4,spaceGroup:P-1,id:mp-17281} |
| RD_258083928595_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2As(CO4)4,spaceGroup:Fd3,id:mp-853201} |
| RD_258105213739_000 | computation | Reference Data From Materials Project: {formula:Th(CoGe)2,spaceGroup:I4/mmm,id:mp-3605} |
| RD_258129752117_000 | computation | Reference Data From Materials Project: {formula:TiGaRu2,spaceGroup:Fm-3m,id:mp-865448} |
| RD_258143292361_000 | computation | Reference Data From Materials Project: {formula:Li2GeAu,spaceGroup:F-43m,id:mp-2935} |
| RD_258200143653_000 | computation | Reference Data From Materials Project: {formula:Sr(GaS2)2,spaceGroup:Fddd,id:mp-14425} |
| RD_258200796633_000 | computation | Reference Data From Materials Project: {formula:KTa3CuO9,spaceGroup:Pmna,id:mp-541373} |
| RD_258226252521_000 | computation | Reference Data From Materials Project: {formula:Cr(SiO3)2,spaceGroup:C2/c,id:mp-25502} |
| RD_258226617951_000 | computation | MgPb in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_258234021421_000 | computation | Reference Data From Materials Project: {formula:LiCoO2,spaceGroup:P-1,id:mp-868388} |
| RD_258253393999_000 | computation | Reference Data From Materials Project: {formula:Ba3Bi2F12,spaceGroup:P1,id:mp-675179} |
| RD_258282470207_000 | computation | Reference Data From Materials Project: {formula:USiNi,spaceGroup:Pmnb,id:mp-504984} |
| RD_258292544809_000 | computation | Reference Data From Materials Project: {formula:Na8Fe2O7,spaceGroup:P2_1/c,id:mp-555787} |
| RD_258298340483_000 | computation | SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_258356796848_000 | computation | Reference Data From Materials Project: {formula:Li3Ti3VO8,spaceGroup:C2/m,id:mp-762821} |
| RD_258372713946_000 | computation | Reference Data From Materials Project: {formula:SbO2,spaceGroup:C2/c,id:mp-1819} |
| RD_258374294443_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2CrO6,spaceGroup:C2/m,id:mp-775697} |
| RD_258381745939_000 | computation | Reference Data From Materials Project: {formula:Pr8Ga3Co,spaceGroup:P6_3mc,id:mp-504742} |
| RD_258395449532_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_258399632841_000 | computation | Reference Data From Materials Project: {formula:Na3SiBiCO7,spaceGroup:P2_1/m,id:mp-768663} |
| RD_258399719467_000 | computation | Reference Data From Materials Project: {formula:Eu2H4Pd,spaceGroup:Pnma,id:mp-643930} |
| RD_258413520900_000 | computation | Reference Data From Materials Project: {formula:Nd4Si2S3O7,spaceGroup:I4_1/amd,id:mp-14835} |
| RD_258422504414_000 | computation | Reference Data From Materials Project: {formula:Y(AlSi)2,spaceGroup:P-3m1,id:mp-10435} |
| RD_258430569547_000 | computation | Reference Data From Materials Project: {formula:P4Se3I2,spaceGroup:Pbnm,id:mp-653559} |
| RD_258434979241_000 | computation | Reference Data From Materials Project: {formula:U3As4,spaceGroup:I-43d,id:mp-606} |
| RD_258441073808_000 | computation | Reference Data From Materials Project: {formula:Cs(BI)6,spaceGroup:R-3,id:mp-640353} |
| RD_258441105133_000 | computation | Reference Data From Materials Project: {formula:GdAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-21706} |
| RD_258446516921_000 | computation | Reference Data From Materials Project: {formula:Ba2MnReO6,spaceGroup:Fm-3m,id:mp-31899} |
| RD_258472402168_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:P6_3/mmc,id:mp-571249} |
| RD_258484257625_000 | computation | Reference Data From Materials Project: {formula:MnP2H4O5,spaceGroup:P2_1/c,id:mp-743651} |
| RD_258506312462_000 | computation | Reference Data From Materials Project: {formula:LaNiSn,spaceGroup:Pmcn,id:mp-12613} |
| RD_258523288068_000 | computation | Reference Data From Materials Project: {formula:Nd3ReO7,spaceGroup:Cmcm,id:mp-17451} |
| RD_258541502912_000 | computation | Reference Data From Materials Project: {formula:Co3Ni3(TeO8)2,spaceGroup:Cm,id:mp-851314} |
| RD_258552281525_000 | computation | Reference Data From Materials Project: {formula:SnRh,spaceGroup:P2_13,id:mp-317} |
| RD_258557412439_000 | computation | Reference Data From Materials Project: {formula:H16RhN5(ClO4)2,spaceGroup:P2_12_12_1,id:mp-721049} |
| RD_258570858495_000 | computation | Reference Data From Materials Project: {formula:LuGeAu,spaceGroup:P6_3mc,id:mp-9351} |
| RD_258571788228_000 | computation | Bi in AFLOW crystal prototype A_oC16_64_df. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_258591571188_000 | computation | Reference Data From Materials Project: {formula:ThNi5,spaceGroup:P6/mmm,id:mp-1567} |
| RD_258592798454_000 | computation | C in AFLOW crystal prototype A_cP20_221_gj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_258602071445_000 | computation | Reference Data From Materials Project: {formula:AgTe3,spaceGroup:Im-3m,id:mp-28246} |
| RD_258608717562_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-780917} |
| RD_258624506999_000 | computation | Reference Data From Materials Project: {formula:NiP2O7,spaceGroup:P2_1,id:mp-540091} |
| RD_258638339207_000 | computation | Reference Data From Materials Project: {formula:Sr4B14O25,spaceGroup:Cmc2_1,id:mp-559330} |
| RD_258653052164_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ca, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-45) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_258695833120_000 | computation | Reference Data From Materials Project: {formula:K4Fe2O7,spaceGroup:P2_1ma,id:mp-766643} |
| RD_258726744521_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P1,id:mp-767802} |
| RD_258736291477_000 | computation | Reference Data From Materials Project: {formula:Ba4Ge20Au3,spaceGroup:Pm-3n,id:mp-21839} |
| RD_258758539747_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:C2/c,id:mp-771363} |
| RD_258765148007_000 | computation | Reference Data From Materials Project: {formula:Sr9La5Cl33,spaceGroup:P-1,id:mp-782053} |
| RD_258772378733_000 | computation | Reference Data From Materials Project: {formula:Tl2CrO4,spaceGroup:Pmnb,id:mp-24926} |
| RD_258833745506_000 | computation | Reference Data From Materials Project: {formula:AgH2SNO3,spaceGroup:Pcab,id:mp-697268} |
| RD_258837716658_000 | computation | Reference Data From Materials Project: {formula:TmGa2Pd,spaceGroup:Cmcm,id:mp-11392} |
| RD_258855598242_000 | computation | Reference Data From Materials Project: {formula:BP,spaceGroup:F-43m,id:mp-1479} |
| RD_258878561264_000 | computation | Reference Data From Materials Project: {formula:K6Ti2O7,spaceGroup:P2_1/c,id:mp-5455} |
| RD_258895607004_000 | computation | Reference Data From Materials Project: {formula:InP(H2O3)2,spaceGroup:P2_1/c,id:mp-766835} |
| RD_258933955686_000 | computation | Reference Data From Materials Project: {formula:Li5VP2(O4F)2,spaceGroup:P3,id:mp-762793} |
| RD_258936411334_000 | computation | Reference Data From Materials Project: {formula:K4U(PO5)2,spaceGroup:P4_2/nmc,id:mp-559639} |
| RD_258939746233_000 | computation | Reference Data From Materials Project: {formula:Li3Ni3(PO4)4,spaceGroup:P1,id:mp-504236} |
| RD_258945323695_000 | computation | Reference Data From Materials Project: {formula:BaNd2CoS5,spaceGroup:I4/mcm,id:mp-6080} |
| RD_258947475538_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_258951949339_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3NO14,spaceGroup:Cc,id:mp-720104} |
| RD_258965929486_000 | computation | Reference Data From Materials Project: {formula:BaLa7Mg5Nb3O24,spaceGroup:P1,id:mp-695250} |
| RD_258980019354_000 | computation | Reference Data From Materials Project: {formula:Rb4(BSe)9,spaceGroup:P-1,id:mp-541818} |
| RD_259021756871_000 | computation | Reference Data From Materials Project: {formula:MgGeP2,spaceGroup:I-42d,id:mp-34903} |
| RD_259022634661_000 | computation | Reference Data From Materials Project: {formula:Li5Co2Ni3O10,spaceGroup:P-1,id:mp-773251} |
| RD_259026703122_000 | computation | Reference Data From Materials Project: {formula:Hf3N4,spaceGroup:Pnam,id:mp-776470} |
| RD_259032503578_000 | computation | Reference Data From Materials Project: {formula:PmRh3,spaceGroup:Pm-3m,id:mp-862959} |
| RD_259032732915_000 | computation | Reference Data From Materials Project: {formula:Ca11(ReO6)4,spaceGroup:I4_1,id:mp-29532} |
| RD_259033581284_000 | computation | Reference Data From Materials Project: {formula:Ba2LiReO6,spaceGroup:Fm-3m,id:mp-6270} |
| RD_259036853040_000 | computation | Reference Data From Materials Project: {formula:KMgP2H5O9,spaceGroup:Pc2_1n,id:mp-677617} |
| RD_259064325266_000 | computation | Reference Data From Materials Project: {formula:TiZnAu2,spaceGroup:Fm-3m,id:mp-865730} |
| RD_259064986280_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:Cm2m,id:mp-853267} |
| RD_259073802578_000 | computation | Reference Data From Materials Project: {formula:MgNi2Sn,spaceGroup:Fm-3m,id:mp-30774} |
| RD_259086157125_000 | computation | Reference Data From Materials Project: {formula:GdSiCu,spaceGroup:P6_3/mmc,id:mp-607182} |
| RD_259132148943_000 | computation | Reference Data From Materials Project: {formula:La2Ni12P5,spaceGroup:P2_1/m,id:mp-28821} |
| RD_259148120274_000 | computation | Reference Data From Materials Project: {formula:UB12,spaceGroup:Fm-3m,id:mp-22319} |
| RD_259157361014_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P-1,id:mp-778617} |
| RD_259175739111_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:Pmcn,id:mp-757301} |
| RD_259179744837_000 | computation | Reference Data From Materials Project: {formula:NaTl,spaceGroup:Fd-3m,id:mp-1564} |
| RD_259198726485_000 | computation | Reference Data From Materials Project: {formula:YbTbRh2,spaceGroup:Fm-3m,id:mp-865258} |
| RD_259212616215_000 | computation | Reference Data From Materials Project: {formula:Ba4Y2Cu6O13,spaceGroup:Pmmm,id:mp-20897} |
| RD_259213983986_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1/c,id:mp-762781} |
| RD_259226137356_000 | computation | Reference Data From Materials Project: {formula:Cd2AgAu,spaceGroup:Fm-3m,id:mp-31170} |
| RD_259241137639_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(SiO3)3,spaceGroup:P3_2,id:mp-773782} |
| RD_259241724435_000 | computation | ClRb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_259243263010_000 | computation | Reference Data From Materials Project: {formula:AuSe,spaceGroup:C2/m,id:mp-570325} |
| RD_259245574904_000 | computation | Reference Data From Materials Project: {formula:KCrF3,spaceGroup:C2/m,id:mp-566698} |
| RD_259287165907_000 | computation | Reference Data From Materials Project: {formula:CeGePt,spaceGroup:Pmnm,id:mp-627355} |
| RD_259302512344_000 | computation | Reference Data From Materials Project: {formula:Na4TiAs2O9,spaceGroup:C2/m,id:mp-559519} |
| RD_259307603607_000 | computation | Reference Data From Materials Project: {formula:AlH18CS2N3O14,spaceGroup:P31m,id:mp-721813} |
| RD_259313779950_000 | computation | Reference Data From Materials Project: {formula:BaGe2O5,spaceGroup:Cmce,id:mp-28288} |
| RD_259315525194_000 | computation | Reference Data From Materials Project: {formula:EuZr6(PO4)9,spaceGroup:P-3c1,id:mp-582856} |
| RD_259332948223_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_259342809579_000 | computation | Reference Data From Materials Project: {formula:LiCr(Si2O5)3,spaceGroup:Ccc2,id:mp-853182} |
| RD_259343700495_000 | computation | Reference Data From Materials Project: {formula:La(CoSi)2,spaceGroup:I4/mmm,id:mp-5526} |
| RD_259356132539_000 | computation | Reference Data From Materials Project: {formula:NaCuPO4,spaceGroup:P2_1/c,id:mp-554777} |
| RD_259364649683_000 | computation | Reference Data From Materials Project: {formula:U2CoO6,spaceGroup:P321,id:mp-540842} |
| RD_259382751776_000 | computation | Reference Data From Materials Project: {formula:Na13Ca7S12(O16F)3,spaceGroup:Pm,id:mp-532575} |
| RD_259409382091_000 | computation | Reference Data From Materials Project: {formula:NdFe3(BO3)4,spaceGroup:R32,id:mp-18936} |
| RD_259414460715_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:P2_1/c,id:mp-850960} |
| RD_259423370855_000 | computation | Reference Data From Materials Project: {formula:Na2ZnSiO4,spaceGroup:Pc2_1n,id:mp-17709} |
| RD_259441514454_000 | computation | Reference Data From Materials Project: {formula:Cs2AgAsS4,spaceGroup:P-1,id:mp-561622} |
| RD_259448901033_000 | computation | Reference Data From Materials Project: {formula:RbMgCl3,spaceGroup:P6_3/mmc,id:mp-662499} |
| RD_259457274338_000 | computation | Reference Data From Materials Project: {formula:CsSn,spaceGroup:P-43n,id:mp-571056} |
| RD_259457675215_000 | computation | Reference Data From Materials Project: {formula:Na2S2O5,spaceGroup:P2_1/c,id:mp-31370} |
| RD_259462231739_000 | computation | Reference Data From Materials Project: {formula:AgHgPd2,spaceGroup:Fm-3m,id:mp-861501} |
| RD_259473829086_000 | computation | Reference Data From Materials Project: {formula:LiFe2F5,spaceGroup:Cmcm,id:mp-778704} |
| RD_259482254538_000 | computation | Reference Data From Materials Project: {formula:Mg2Si,spaceGroup:Fm-3m,id:mp-1367} |
| RD_259485090376_000 | computation | Reference Data From Materials Project: {formula:NaCa2Al2P2H5O11F4,spaceGroup:P2_1/m,id:mp-707176} |
| RD_259494009953_000 | computation | Reference Data From Materials Project: {formula:TlCoCl3,spaceGroup:P6_3cm,id:mp-567430} |
| RD_259507479323_000 | computation | Reference Data From Materials Project: {formula:CsCuO2,spaceGroup:Ccmm,id:mp-553310} |
| RD_259532021909_000 | computation | Reference Data From Materials Project: {formula:MnWN2,spaceGroup:P6_3mc,id:mp-29026} |
| RD_259532944719_000 | computation | Reference Data From Materials Project: {formula:Li(CoGe)6,spaceGroup:P6/mmm,id:mp-4107} |
| RD_259542631546_000 | computation | I 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_259551024682_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_259551884036_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:P2_1/c,id:mp-767129} |
| RD_259562551242_000 | computation | Reference Data From Materials Project: {formula:SbP2SN3Cl10,spaceGroup:Pbnm,id:mp-648469} |
| RD_259565806718_000 | computation | Reference Data From Materials Project: {formula:AgN3,spaceGroup:I4/mcm,id:mp-571297} |
| RD_259577402951_000 | computation | Reference Data From Materials Project: {formula:Li5(NiO2)8,spaceGroup:P1,id:mp-762580} |
| RD_259581257010_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_259608127353_000 | computation | Reference Data From Materials Project: {formula:Y3CuGeSe7,spaceGroup:P6_3,id:mp-17916} |
| RD_259614982779_000 | computation | Reference Data From Materials Project: {formula:Sm3Ga,spaceGroup:Pm-3m,id:mp-20366} |
| RD_259615091026_000 | computation | Reference Data From Materials Project: {formula:NaInBr4,spaceGroup:P2_12_12_1,id:mp-28569} |
| RD_259694103719_000 | computation | Reference Data From Materials Project: {formula:Li3U7(PO7)5,spaceGroup:P-42_1m,id:mp-557826} |
| RD_259710753505_000 | computation | Reference Data From Materials Project: {formula:KMgV3Cu4O13,spaceGroup:P2_1/m,id:mp-505094} |
| RD_259714037052_000 | computation | MgZn in AFLOW crystal prototype AB2_oC12_63_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_259715949527_000 | computation | Reference Data From Materials Project: {formula:TlInS2,spaceGroup:R-3m,id:mp-22566} |
| RD_259737232885_000 | computation | Reference Data From Materials Project: {formula:Mg3V6(FeO6)4,spaceGroup:P-1,id:mp-19067} |
| RD_259743286391_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-773688} |
| RD_259743445399_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680094} |
| RD_259764368562_000 | computation | Reference Data From Materials Project: {formula:Ce4Ru3,spaceGroup:C2/m,id:mp-570629} |
| RD_259791821932_000 | computation | Reference Data From Materials Project: {formula:Sr3(B3Rh4)2,spaceGroup:Fmmm,id:mp-568771} |
| RD_259802969158_000 | computation | Reference Data From Materials Project: {formula:LiZnAs,spaceGroup:F-43m,id:mp-9124} |
| RD_259809332209_000 | computation | Reference Data From Materials Project: {formula:BaMg2,spaceGroup:P6_3/mmc,id:mp-1935} |
| RD_259829561283_000 | computation | Reference Data From Materials Project: {formula:PuC,spaceGroup:Fm-3m,id:mp-280} |