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_171860058911_000 | computation | Reference Data From Materials Project: {formula:HoB2Rh2C,spaceGroup:I4/mmm,id:mp-567969} |
| RD_171888202542_000 | computation | Reference Data From Materials Project: {formula:BaV2(CoO4)2,spaceGroup:I4_1/acd,id:mp-19504} |
| RD_171893839506_000 | computation | Reference Data From Materials Project: {formula:Al2HgO4,spaceGroup:Fd-3m,id:mp-756317} |
| RD_171897225403_000 | computation | Reference Data From Materials Project: {formula:CdTe,spaceGroup:F-43m,id:mp-406} |
| RD_171900516925_000 | computation | Reference Data From Materials Project: {formula:Li7VN4,spaceGroup:P-43n,id:mp-4825} |
| RD_171904539201_000 | computation | Reference Data From Materials Project: {formula:Sr,spaceGroup:Fm-3m,id:mp-76} |
| RD_171912423455_000 | computation | Reference Data From Materials Project: {formula:BaCrO3,spaceGroup:P6_3/mmc,id:mp-19271} |
| RD_171956461537_000 | computation | Reference Data From Materials Project: {formula:Li2SnAu,spaceGroup:F-43m,id:mp-30405} |
| RD_171964235676_000 | computation | Vacancy Diffusion Properties from DFT Calculation: In, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-85) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_172013332238_000 | computation | Reference Data From Materials Project: {formula:YSnPd2,spaceGroup:Fm-3m,id:mp-5538} |
| RD_172019648218_000 | computation | Reference Data From Materials Project: {formula:LiNi9S10,spaceGroup:P-1,id:mp-774863} |
| RD_172058297830_000 | computation | Reference Data From Materials Project: {formula:Dy(Zn10Ru)2,spaceGroup:Fd-3m,id:mp-580113} |
| RD_172064414470_000 | computation | Reference Data From Materials Project: {formula:Cd18Sn19O56,spaceGroup:P1,id:mp-685363} |
| RD_172067543171_000 | computation | Reference Data From Materials Project: {formula:LiMn(SiO3)2,spaceGroup:C2/c,id:mp-761329} |
| RD_172072290744_000 | computation | Reference Data From Materials Project: {formula:GdCrO4,spaceGroup:I4_1/amd,id:mp-24916} |
| RD_172093778301_000 | computation | Reference Data From Materials Project: {formula:TiGaNi,spaceGroup:P-62m,id:mp-30656} |
| RD_172111033787_000 | computation | Reference Data From Materials Project: {formula:Sb7Mo3,spaceGroup:Im-3m,id:mp-1521} |
| RD_172126338196_000 | computation | Reference Data From Materials Project: {formula:Fe(SbO3)2,spaceGroup:P4_2/mnm,id:mp-541194} |
| RD_172130680187_000 | computation | Reference Data From Materials Project: {formula:LiTmPd2,spaceGroup:Fm-3m,id:mp-867364} |
| RD_172142073158_000 | computation | Reference Data From Materials Project: {formula:U4S3,spaceGroup:Pm-3m,id:mp-21063} |
| RD_172144146676_000 | computation | Reference Data From Materials Project: {formula:HfIN,spaceGroup:R-3m,id:mp-567441} |
| RD_172161518805_000 | computation | Reference Data From Materials Project: {formula:La4MgRu,spaceGroup:F-43m,id:mp-605878} |
| RD_172162513569_000 | computation | Reference Data From Materials Project: {formula:Mo15S19,spaceGroup:P6_3/m,id:mp-31257} |
| RD_172172823061_000 | computation | Reference Data From Materials Project: {formula:Gd3Sc2(GaO4)3,spaceGroup:Ia-3d,id:mp-555835} |
| RD_172190050639_000 | computation | Reference Data From Materials Project: {formula:Mn2InC10BrO10,spaceGroup:P-1,id:mp-683668} |
| RD_172193633355_000 | computation | Reference Data From Materials Project: {formula:V2ZnO6,spaceGroup:C2/m,id:mp-551601} |
| RD_172214005649_000 | computation | Reference Data From Materials Project: {formula:CsCuSe4,spaceGroup:P2_12_12_1,id:mp-17095} |
| RD_172218015851_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Pcnb,id:mp-19342} |
| RD_172237189055_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P1,id:mp-767883} |
| RD_172261855122_000 | computation | Reference Data From Materials Project: {formula:Ca7Ge,spaceGroup:Fm-3m,id:mp-10008} |
| RD_172264630055_000 | computation | OSi in AFLOW crystal prototype A2B_tP24_116_eij_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_172270279474_000 | computation | Reference Data From Materials Project: {formula:Eu(MnSb)2,spaceGroup:P-3m1,id:mp-582227} |
| RD_172318963332_000 | computation | Reference Data From Materials Project: {formula:Sc2TlAg,spaceGroup:Fm-3m,id:mp-862366} |
| RD_172320793094_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_222,id:mp-14399} |
| RD_172323352281_000 | computation | Reference Data From Materials Project: {formula:GdInCu2,spaceGroup:Fm-3m,id:mp-614489} |
| RD_172324544709_000 | computation | Reference Data From Materials Project: {formula:BaCuB2O5,spaceGroup:C2,id:mp-551135} |
| RD_172337829915_000 | computation | Reference Data From Materials Project: {formula:K2HfF6,spaceGroup:P-62m,id:mp-8415} |
| RD_172352903837_000 | computation | Reference Data From Materials Project: {formula:Pr2SnS5,spaceGroup:Pmcb,id:mp-554244} |
| RD_172356756441_000 | computation | Reference Data From Materials Project: {formula:Hf2Ag3F14,spaceGroup:C2/m,id:mp-28550} |
| RD_172368362803_000 | computation | Reference Data From Materials Project: {formula:W5O14,spaceGroup:P-42_1m,id:mp-705284} |
| RD_172391682151_000 | computation | Reference Data From Materials Project: {formula:Tm2Ni17,spaceGroup:P6_3/mmc,id:mp-11527} |
| RD_172397361223_000 | computation | Reference Data From Materials Project: {formula:Li3SiNiO5,spaceGroup:P-1,id:mp-775086} |
| RD_172398236168_000 | computation | Reference Data From Materials Project: {formula:Ba4Si23,spaceGroup:Pm-3n,id:mp-640551} |
| RD_172405053791_000 | computation | Reference Data From Materials Project: {formula:NdH2,spaceGroup:Fm-3m,id:mp-24096} |
| RD_172414070374_000 | computation | Reference Data From Materials Project: {formula:SrCdSi,spaceGroup:F-43m,id:mp-962076} |
| RD_172431943228_000 | computation | Reference Data From Materials Project: {formula:MnHg,spaceGroup:Pm-3m,id:mp-2222} |
| RD_172445614669_000 | computation | Reference Data From Materials Project: {formula:Ti2MnO4,spaceGroup:Fd-3m,id:mp-566588} |
| RD_172456950046_000 | computation | Reference Data From Materials Project: {formula:TlBiS2,spaceGroup:I4_1/amd,id:mp-36946} |
| RD_172459238119_000 | computation | Reference Data From Materials Project: {formula:Cr2NiS4,spaceGroup:C2/m,id:mp-27512} |
| RD_172464320766_000 | computation | Reference Data From Materials Project: {formula:MgPd3,spaceGroup:Pm-3m,id:mp-7753} |
| RD_172485772070_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:Pb2_1m,id:mp-760378} |
| RD_172485799656_000 | computation | Reference Data From Materials Project: {formula:K2GaPCO7,spaceGroup:P2_1/m,id:mp-772857} |
| RD_172505768068_000 | computation | Reference Data From Materials Project: {formula:SbS4N4Cl5,spaceGroup:P2_1/c,id:mp-554153} |
| RD_172506619425_000 | computation | Reference Data From Materials Project: {formula:Sb2Au,spaceGroup:Pa3,id:mp-738} |
| RD_172507281480_000 | computation | Reference Data From Materials Project: {formula:HfGeS,spaceGroup:P4/nmm,id:mp-7918} |
| RD_172522348807_000 | computation | Reference Data From Materials Project: {formula:TlF,spaceGroup:Pmab,id:mp-720} |
| RD_172542377179_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:P-1,id:mp-4428} |
| RD_172548833067_000 | computation | Reference Data From Materials Project: {formula:Na3Ca7Ti7Nb3O30,spaceGroup:Pm,id:mp-695506} |
| RD_172560453074_000 | computation | Reference Data From Materials Project: {formula:Ca2PClO4,spaceGroup:Pbcm,id:mp-554081} |
| RD_172560585586_000 | computation | Reference Data From Materials Project: {formula:K9Fe2S7,spaceGroup:P2_13,id:mp-14889} |
| RD_172582741113_000 | computation | Reference Data From Materials Project: {formula:DyBPd3,spaceGroup:Pm-3m,id:mp-10060} |
| RD_172587252825_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(FeO3)2,spaceGroup:C2/m,id:mp-775407} |
| RD_172608013414_000 | computation | Reference Data From Materials Project: {formula:PtXeF11,spaceGroup:Pcmn,id:mp-680500} |
| RD_172616410081_000 | computation | Reference Data From Materials Project: {formula:Ca(AuO2)2,spaceGroup:I4_1/a,id:mp-2898} |
| RD_172619428841_000 | computation | Reference Data From Materials Project: {formula:Sr8Ga16S31,spaceGroup:P1,id:mp-532267} |
| RD_172622746665_000 | computation | Reference Data From Materials Project: {formula:RbCrI3,spaceGroup:C2,id:mp-27442} |
| RD_172641389405_000 | computation | Reference Data From Materials Project: {formula:ZrI2,spaceGroup:Pmn2_1,id:mp-570506} |
| RD_172643927392_000 | computation | Reference Data From Materials Project: {formula:NpN,spaceGroup:Fm-3m,id:mp-2596} |
| RD_172645460182_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3B(HO3)4,spaceGroup:P-43n,id:mp-534870} |
| RD_172648642123_000 | computation | Reference Data From Materials Project: {formula:BaLiP,spaceGroup:P-6m2,id:mp-10615} |
| RD_172648954450_000 | computation | Reference Data From Materials Project: {formula:DySi3Rh5,spaceGroup:P6_3/m,id:mp-22830} |
| RD_172669580917_000 | computation | Reference Data From Materials Project: {formula:PrAl7Au3,spaceGroup:R-3c,id:mp-11034} |
| RD_172670317246_000 | computation | Reference Data From Materials Project: {formula:GdSbPd,spaceGroup:P6_3mc,id:mp-21061} |
| RD_172671614794_000 | computation | Reference Data From Materials Project: {formula:Na9Ni7O16,spaceGroup:P-1,id:mp-765674} |
| RD_172695907089_000 | computation | Reference Data From Materials Project: {formula:LuSe,spaceGroup:Fm-3m,id:mp-414} |
| RD_172709792938_000 | computation | Reference Data From Materials Project: {formula:LaCrHO5,spaceGroup:P2_1/c,id:mp-25686} |
| RD_172735706257_000 | computation | Reference Data From Materials Project: {formula:SmCoSi2,spaceGroup:Cmcm,id:mp-13478} |
| RD_172745106529_000 | computation | CoTi in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_172748027915_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_177187404211_000 and ClusterEnergyAndForces_6atom_Si__TE_177187404211_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_172752348201_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3Cr3O16,spaceGroup:P1,id:mp-770152} |
| RD_172761867226_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_172770356487_000 | computation | Reference Data From Materials Project: {formula:SnSb3(PO4)4,spaceGroup:Pm,id:mp-772045} |
| RD_172773393466_000 | computation | AlFe in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_172790165643_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:P2_1/c,id:mp-774382} |
| RD_172818758908_000 | computation | Reference Data From Materials Project: {formula:Na2CoAsCO7,spaceGroup:P2_1/m,id:mp-772664} |
| RD_172821947755_000 | computation | Reference Data From Materials Project: {formula:RbMgF3,spaceGroup:Pm-3m,id:mp-8402} |
| RD_172852821380_000 | computation | Reference Data From Materials Project: {formula:KAg3Se2,spaceGroup:C2/m,id:mp-9782} |
| RD_172900252264_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:Pmnb,id:mp-4626} |
| RD_172925611020_000 | computation | Reference Data From Materials Project: {formula:SmMgAg2,spaceGroup:Fm-3m,id:mp-867862} |
| RD_172934175023_000 | computation | Reference Data From Materials Project: {formula:GdRh5,spaceGroup:P6/mmm,id:mp-571283} |
| RD_172937671224_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4FeO8,spaceGroup:C2/m,id:mp-773209} |
| RD_172947218069_000 | computation | Reference Data From Materials Project: {formula:CrFe(BiO3)2,spaceGroup:R3,id:mp-559001} |
| RD_172948579815_000 | computation | Reference Data From Materials Project: {formula:InAg(PSe3)2,spaceGroup:P-31c,id:mp-20902} |
| RD_172949270879_000 | computation | Reference Data From Materials Project: {formula:Gd3InO6,spaceGroup:R-3,id:mp-756715} |
| RD_172956708715_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2O5,spaceGroup:I2cm,id:mp-10444} |
| RD_172965197378_000 | computation | Reference Data From Materials Project: {formula:KVPHO6,spaceGroup:Pbca,id:mp-735504} |
| RD_172966398827_000 | computation | Reference Data From Materials Project: {formula:NbBi3O7,spaceGroup:Cm,id:mp-35185} |
| RD_172998310128_000 | computation | Reference Data From Materials Project: {formula:Pr2Pb17Se20,spaceGroup:C2/m,id:mp-676516} |
| RD_173022766138_000 | computation | Reference Data From Materials Project: {formula:CdH8C2Br3N,spaceGroup:P2_1/c,id:mp-600182} |
| RD_173035708616_000 | computation | Reference Data From Materials Project: {formula:CsCaCO3F,spaceGroup:P-62m,id:mp-862701} |
| RD_173045991623_000 | computation | Reference Data From Materials Project: {formula:TcBr4,spaceGroup:Pbca,id:mp-570480} |
| RD_173051250796_000 | computation | Reference Data From Materials Project: {formula:YCuSe2,spaceGroup:P3m1,id:mp-675902} |
| RD_173052678543_000 | computation | Reference Data From Materials Project: {formula:Sr2CuO4,spaceGroup:I4/mmm,id:mp-754322} |
| RD_173087101384_000 | computation | Reference Data From Materials Project: {formula:H6C3N4O3,spaceGroup:C2/c,id:mp-721707} |
| RD_173089177577_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Ni3O10,spaceGroup:P-1,id:mp-771224} |
| RD_173096217044_000 | computation | Reference Data From Materials Project: {formula:LuGa3,spaceGroup:Pm-3m,id:mp-495} |
| RD_173100051641_000 | computation | Reference Data From Materials Project: {formula:ReOs3,spaceGroup:P6_3/mmc,id:mp-867141} |
| RD_173103303015_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-567551} |
| RD_173150569434_000 | computation | Reference Data From Materials Project: {formula:SmAlGe,spaceGroup:I4_1md,id:mp-3077} |
| RD_173151927819_000 | computation | Reference Data From Materials Project: {formula:Li3CrCo3O8,spaceGroup:C2/m,id:mp-764806} |
| RD_173162942777_000 | computation | Reference Data From Materials Project: {formula:Te4As2S(OF6)2,spaceGroup:P2_1/c,id:mp-561487} |
| RD_173166113017_000 | computation | CoV in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_173167365497_000 | computation | Reference Data From Materials Project: {formula:ZrAl3,spaceGroup:I4/mmm,id:mp-395} |
| RD_173177822995_000 | computation | Reference Data From Materials Project: {formula:Cs2CoSe2,spaceGroup:Imcb,id:mp-8770} |
| RD_173179969869_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2Si2O7,spaceGroup:P2_1/c,id:mp-762392} |
| RD_173200879663_000 | computation | Reference Data From Materials Project: {formula:SClO2F,spaceGroup:Pc2_1b,id:mp-554012} |
| RD_173235971185_000 | computation | Reference Data From Materials Project: {formula:PuSi2,spaceGroup:I4_1/amd,id:mp-21105} |
| RD_173247808253_000 | computation | Reference Data From Materials Project: {formula:TmI3,spaceGroup:P6_3/mmc,id:mp-865353} |
| RD_173250578114_000 | computation | Reference Data From Materials Project: {formula:KZnSb,spaceGroup:P-6m2,id:mp-10161} |
| RD_173259065862_000 | computation | Reference Data From Materials Project: {formula:ErCu5,spaceGroup:F-43m,id:mp-30579} |
| RD_173275503435_000 | computation | Reference Data From Materials Project: {formula:SmAl3,spaceGroup:P6_3/mmc,id:mp-867870} |
| RD_173276093028_000 | computation | Reference Data From Materials Project: {formula:ZrB,spaceGroup:Fm-3m,id:mp-451} |
| RD_173279377090_000 | computation | Reference Data From Materials Project: {formula:AlVNi2,spaceGroup:Fm-3m,id:mp-10899} |
| RD_173285890933_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2_1/c,id:mp-556654} |
| RD_173299645721_000 | computation | Reference Data From Materials Project: {formula:Ba3TaAs3O,spaceGroup:Pnma,id:mp-18090} |
| RD_173309471628_000 | computation | Reference Data From Materials Project: {formula:LiNi(CO3)2,spaceGroup:P2_1,id:mp-763540} |
| RD_173341427135_000 | computation | Reference Data From Materials Project: {formula:ZnSnAs2,spaceGroup:I-42d,id:mp-5190} |
| RD_173342161625_000 | computation | Reference Data From Materials Project: {formula:CeNi5Sn,spaceGroup:P6_3/mmc,id:mp-574423} |
| RD_173359077988_000 | computation | Reference Data From Materials Project: {formula:InCuPd2,spaceGroup:Fm-3m,id:mp-867308} |
| RD_173389946397_000 | computation | Reference Data From Materials Project: {formula:RbCrCl3,spaceGroup:C2/c,id:mp-30027} |
| RD_173399245828_000 | computation | Reference Data From Materials Project: {formula:GdMg3,spaceGroup:Fm-3m,id:mp-20534} |
| RD_173405011980_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3SbO8,spaceGroup:P6_3mc,id:mp-772283} |
| RD_173441231823_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2Mn5O12,spaceGroup:P2_1,id:mp-762569} |
| RD_173473982442_000 | computation | Reference Data From Materials Project: {formula:RbBS3,spaceGroup:P2_1/c,id:mp-9047} |
| RD_173522004252_000 | computation | Reference Data From Materials Project: {formula:EuKPS4,spaceGroup:Pcmn,id:mp-628735} |
| RD_173534124086_000 | computation | Reference Data From Materials Project: {formula:Ba2CdSe3,spaceGroup:Pmnb,id:mp-16870} |
| RD_173589286175_000 | computation | Reference Data From Materials Project: {formula:SmSb,spaceGroup:Fm-3m,id:mp-2281} |
| RD_173602790023_000 | computation | Reference Data From Materials Project: {formula:ScMn2,spaceGroup:P6_3/mmc,id:mp-2039} |
| RD_173634682024_000 | computation | H 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_173681440962_000 | computation | Reference Data From Materials Project: {formula:Li2CuSn,spaceGroup:F-43m,id:mp-30591} |
| RD_173696198606_000 | computation | Reference Data From Materials Project: {formula:Al2CdO4,spaceGroup:Fd-3m,id:mp-36866} |
| RD_173697376511_000 | computation | Reference Data From Materials Project: {formula:PdC2ClO2,spaceGroup:I-42d,id:mp-615537} |
| RD_173734074149_000 | computation | Reference Data From Materials Project: {formula:UTa2O7,spaceGroup:Imma,id:mp-675679} |
| RD_173744038760_000 | computation | Reference Data From Materials Project: {formula:K3SbO4,spaceGroup:P2/c,id:mp-10543} |
| RD_173748181084_000 | computation | Reference Data From Materials Project: {formula:BaSbSe2F,spaceGroup:P-1,id:mp-558946} |
| RD_173754464802_000 | computation | Reference Data From Materials Project: {formula:NaSn2F5,spaceGroup:P4_2/nbc,id:mp-13599} |
| RD_173761232912_000 | computation | Reference Data From Materials Project: {formula:LiFe3O4,spaceGroup:P2/m,id:mp-773525} |
| RD_173773023405_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P1,id:mp-780633} |
| RD_173788447680_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_173821072249_000 | computation | Reference Data From Materials Project: {formula:Dy2SiSeO4,spaceGroup:Pbcm,id:mp-18219} |
| RD_173825234592_000 | computation | Reference Data From Materials Project: {formula:BaNa2(SiO3)2,spaceGroup:P2_1,id:mp-556806} |
| RD_173831096023_000 | computation | Reference Data From Materials Project: {formula:Ca(Fe2O3)2,spaceGroup:Cmcm,id:mp-31851} |
| RD_173833035033_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_173837080271_000 | computation | Reference Data From Materials Project: {formula:Li8MnNi7O16,spaceGroup:P-1,id:mp-764083} |
| RD_173838137127_000 | computation | Reference Data From Materials Project: {formula:RbInTe2,spaceGroup:I4/mcm,id:mp-22255} |
| RD_173841694723_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_173856550906_000 | computation | Reference Data From Materials Project: {formula:CdPd3O4,spaceGroup:Pm-3n,id:mp-13675} |
| RD_173880401925_000 | computation | Reference Data From Materials Project: {formula:MgSe2O5,spaceGroup:Pnca,id:mp-16771} |
| RD_173883230503_000 | computation | Reference Data From Materials Project: {formula:Sn7Os3,spaceGroup:Im-3m,id:mp-2729} |
| RD_173888401777_000 | computation | Reference Data From Materials Project: {formula:Na2SrAl4(SiO4)4,spaceGroup:Iba2,id:mp-556356} |
| RD_173926439654_000 | computation | Reference Data From Materials Project: {formula:Li2V(OF)2,spaceGroup:R3m,id:mp-764691} |
| RD_173931965440_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:Pmnb,id:mp-770550} |
| RD_173934074825_000 | computation | Reference Data From Materials Project: {formula:K3La(PS4)2,spaceGroup:P2_1/c,id:mp-16209} |
| RD_173950013724_000 | computation | Reference Data From Materials Project: {formula:NaLi3GeO4,spaceGroup:I4_1/a,id:mp-561254} |
| RD_173953911961_000 | computation | Reference Data From Materials Project: {formula:Li2V3TeO8,spaceGroup:P31c,id:mp-780808} |
| RD_173964826416_000 | computation | Reference Data From Materials Project: {formula:MnH6(OF)3,spaceGroup:P2_1/c,id:mp-735521} |
| RD_173967844105_000 | computation | Reference Data From Materials Project: {formula:Ba5Dy8Zn4O21,spaceGroup:I4/m,id:mp-18296} |
| RD_173968107410_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:P2_1/c,id:mp-556942} |
| RD_173978139396_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:R3m,id:mp-36921} |
| RD_173995188126_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3F,spaceGroup:Pmc2_1,id:mp-755641} |
| RD_174011867108_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_960988520625_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_960988520625_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_174027906444_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_174032423273_000 | computation | Reference Data From Materials Project: {formula:LiCo3OF5,spaceGroup:P1,id:mp-850139} |
| RD_174056053528_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_422,id:mp-6326} |
| RD_174061824391_000 | computation | Reference Data From Materials Project: {formula:Cs(WO3)3,spaceGroup:P6/mmm,id:mp-763713} |
| RD_174064771484_000 | computation | Reference Data From Materials Project: {formula:CaMgSi,spaceGroup:Pmnb,id:mp-5473} |
| RD_174067857821_000 | computation | Reference Data From Materials Project: {formula:Mn2CoSi,spaceGroup:F-43m,id:mp-13082} |
| RD_174072048891_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-778772} |
| RD_174074189153_000 | computation | Reference Data From Materials Project: {formula:CaMgGeO4,spaceGroup:Pcmn,id:mp-558362} |
| RD_174077883025_000 | computation | Reference Data From Materials Project: {formula:TbCd2F8,spaceGroup:I-4,id:mp-29201} |
| RD_174091081557_000 | computation | Reference Data From Materials Project: {formula:SmAl3Pd2,spaceGroup:P6/mmm,id:mp-11539} |
| RD_174097146284_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Cl12,spaceGroup:C2/c,id:mp-768972} |
| RD_174099299069_000 | computation | Reference Data From Materials Project: {formula:ZrAlPt,spaceGroup:P-62c,id:mp-567927} |
| RD_174112530040_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_060837380616_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_060837380616_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_174113276028_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:Pnam,id:mp-773011} |
| RD_174127520874_000 | computation | Reference Data From Materials Project: {formula:MoI3,spaceGroup:P6_3/mmc,id:mp-864733} |
| RD_174142055195_000 | computation | Reference Data From Materials Project: {formula:Tl2WCl6,spaceGroup:Fm-3m,id:mp-29556} |
| RD_174162646275_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:P6_3/mmc,id:mp-10033} |
| RD_174163182537_000 | computation | Reference Data From Materials Project: {formula:K2SnHgSe4,spaceGroup:I-42m,id:mp-568968} |
| RD_174169529484_000 | computation | Reference Data From Materials Project: {formula:ZrMoP,spaceGroup:P-62m,id:mp-10300} |
| RD_174208605871_000 | computation | Reference Data From Materials Project: {formula:LiAlPdF6,spaceGroup:P-31c,id:mp-9055} |
| RD_174214152740_000 | computation | Reference Data From Materials Project: {formula:LiCu2PO4,spaceGroup:P1,id:mp-755366} |
| RD_174216342130_000 | computation | Reference Data From Materials Project: {formula:MgO2,spaceGroup:Pa3,id:mp-2589} |
| RD_174228918867_000 | computation | Reference Data From Materials Project: {formula:GdAg2,spaceGroup:I4/mmm,id:mp-19783} |
| RD_174234286035_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4/mmm,id:mp-600085} |
| RD_174242558160_000 | computation | Reference Data From Materials Project: {formula:FePS3,spaceGroup:C2/m,id:mp-5864} |
| RD_174249868921_000 | computation | Reference Data From Materials Project: {formula:HfNi5,spaceGroup:F-43m,id:mp-569516} |
| RD_174301952035_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:C2,id:mp-778562} |
| RD_174330949143_000 | computation | Reference Data From Materials Project: {formula:CaLaCd2,spaceGroup:Fm-3m,id:mp-866000} |
| RD_174336267969_000 | computation | Reference Data From Materials Project: {formula:K2ZnH4(I2O7)2,spaceGroup:C2,id:mp-867329} |
| RD_174337707173_000 | computation | Reference Data From Materials Project: {formula:Cu2O3,spaceGroup:Ia3,id:mp-771359} |
| RD_174357489860_000 | computation | Reference Data From Materials Project: {formula:Cs3As,spaceGroup:P6_3cm,id:mp-542220} |
| RD_174361422161_000 | computation | Reference Data From Materials Project: {formula:V2OF7,spaceGroup:Pc,id:mp-764284} |
| RD_174368281560_000 | computation | Reference Data From Materials Project: {formula:LaGe2,spaceGroup:I4_1/amd,id:mp-19761} |
| RD_174381114687_000 | computation | Reference Data From Materials Project: {formula:La2Ni3,spaceGroup:Cmce,id:mp-1691} |
| RD_174415361810_000 | computation | Reference Data From Materials Project: {formula:Nb2CS,spaceGroup:P6_3/mmc,id:mp-9988} |
| RD_174415898673_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_174425753794_000 | computation | Reference Data From Materials Project: {formula:LiV4O10,spaceGroup:P-1,id:mp-776037} |
| RD_174434633613_000 | computation | Reference Data From Materials Project: {formula:SiW3,spaceGroup:Im-3m,id:mp-570334} |
| RD_174446800513_000 | computation | Reference Data From Materials Project: {formula:Na8Al11Si13(AgO16)3,spaceGroup:P1,id:mp-690919} |
| RD_174452679530_000 | computation | Reference Data From Materials Project: {formula:Tb4CdCo,spaceGroup:F-43m,id:mp-570592} |
| RD_174470521812_000 | computation | Reference Data From Materials Project: {formula:Mg14Si5O24,spaceGroup:Pmcb,id:mp-28663} |
| RD_174473588104_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_174490671777_000 | computation | Reference Data From Materials Project: {formula:Gd2TiO5,spaceGroup:Pnma,id:mp-770189} |
| RD_174499042611_000 | computation | Reference Data From Materials Project: {formula:RbBr,spaceGroup:Fm-3m,id:mp-22867} |
| RD_174528052605_000 | computation | Reference Data From Materials Project: {formula:Cr2P4H3O16,spaceGroup:P1,id:mp-776748} |
| RD_174529339257_000 | computation | Reference Data From Materials Project: {formula:TiSbRu,spaceGroup:F-43m,id:mp-31458} |
| RD_174575248912_000 | computation | Reference Data From Materials Project: {formula:Sr3LiIrO6,spaceGroup:R-3c,id:mp-6071} |
| RD_174576801944_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_174588278119_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:F-43m,id:mp-22895} |
| RD_174591975213_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:C2/c,id:mp-778732} |
| RD_174618217880_000 | computation | Reference Data From Materials Project: {formula:SeO2,spaceGroup:Pcm2_1,id:mp-559545} |
| RD_174651914601_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)3,spaceGroup:C2/m,id:mp-763682} |
| RD_174652897794_000 | computation | Reference Data From Materials Project: {formula:Ba2V5(PO6)4,spaceGroup:Cm,id:mp-565732} |
| RD_174655447474_000 | computation | Reference Data From Materials Project: {formula:Cr2S3,spaceGroup:R-3,id:mp-555569} |
| RD_174660022051_000 | computation | Reference Data From Materials Project: {formula:RbLiSe,spaceGroup:P4/nmm,id:mp-9250} |
| RD_174665017126_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3WO8,spaceGroup:R-3m,id:mp-772249} |
| RD_174669587901_000 | computation | Ti in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_174670129867_000 | computation | Reference Data From Materials Project: {formula:Fe3Ge,spaceGroup:P6_3/mmc,id:mp-21078} |
| RD_174674345405_000 | computation | Reference Data From Materials Project: {formula:LaInPd,spaceGroup:P-62m,id:mp-20138} |
| RD_174678481876_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_174680669873_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_502398108365_000 and ClusterEnergyAndForces_6atom_Si__TE_502398108365_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_174688913439_000 | computation | Reference Data From Materials Project: {formula:YbNaF4,spaceGroup:I4_1/amd,id:mp-676247} |
| RD_174702402691_000 | computation | Reference Data From Materials Project: {formula:Tb6CdS10,spaceGroup:P1,id:mp-530870} |
| RD_174739610325_000 | computation | Reference Data From Materials Project: {formula:Hf6Si7Ni16,spaceGroup:Fm-3m,id:mp-580744} |
| RD_174752095244_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3HO13,spaceGroup:R3c,id:mp-39140} |
| RD_174752411329_000 | computation | Reference Data From Materials Project: {formula:NdSnAu,spaceGroup:P6_3mc,id:mp-5646} |
| RD_174763038581_000 | computation | Reference Data From Materials Project: {formula:K3NiPCO7,spaceGroup:P2_1/m,id:mp-770033} |
| RD_174791427690_000 | computation | Reference Data From Materials Project: {formula:LiSi,spaceGroup:I4_1/a,id:mp-570363} |
| RD_174793664032_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:Fm-3m,id:mp-8633} |
| RD_174798886860_000 | computation | Reference Data From Materials Project: {formula:In3Sb5O12,spaceGroup:I-43m,id:mp-28617} |
| RD_174822870378_000 | computation | Reference Data From Materials Project: {formula:Sm2TeO6,spaceGroup:P4_2/mnm,id:mp-755374} |
| RD_174823977264_000 | computation | Reference Data From Materials Project: {formula:BaGd2PtO5,spaceGroup:P4/mbm,id:mp-19750} |
| RD_174831511827_000 | computation | OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_174834937882_000 | computation | Reference Data From Materials Project: {formula:ErH3(SO4)3,spaceGroup:P2_1/c,id:mp-765463} |
| RD_174871773763_000 | computation | Reference Data From Materials Project: {formula:Li3Sn2(PO4)3,spaceGroup:P2/c,id:mp-758376} |
| RD_174894351876_000 | computation | Reference Data From Materials Project: {formula:Al2CdCl8,spaceGroup:Pc,id:mp-28361} |
| RD_174909725921_000 | computation | Reference Data From Materials Project: {formula:Ti2SbP,spaceGroup:P6_3/mmc,id:mp-5244} |
| RD_174945317669_000 | computation | Reference Data From Materials Project: {formula:Eu3Ga2,spaceGroup:C2/c,id:mp-672286} |
| RD_174963156635_000 | computation | Reference Data From Materials Project: {formula:PmMg,spaceGroup:Pm-3m,id:mp-569593} |
| RD_174964830689_000 | computation | Reference Data From Materials Project: {formula:LiCr2P3O10,spaceGroup:P2_1/m,id:mp-585354} |
| RD_174980042152_000 | computation | Reference Data From Materials Project: {formula:LiCu5(PO4)2,spaceGroup:P1,id:mp-778739} |
| RD_175003275896_000 | computation | Reference Data From Materials Project: {formula:ScGa3,spaceGroup:Pm-3m,id:mp-932} |
| RD_175009370944_000 | computation | Reference Data From Materials Project: {formula:GaNi,spaceGroup:Pm-3m,id:mp-1941} |
| RD_175052818377_000 | computation | Reference Data From Materials Project: {formula:KClO3,spaceGroup:P2_1/m,id:mp-23022} |
| RD_175056807292_000 | computation | Reference Data From Materials Project: {formula:Sc2Te3,spaceGroup:Fddd,id:mp-12383} |
| RD_175070822397_000 | computation | Reference Data From Materials Project: {formula:Ba4Nb3O12,spaceGroup:P6_3mc,id:mp-774719} |
| RD_175071677663_000 | computation | Reference Data From Materials Project: {formula:La3(SiNi)4,spaceGroup:Immm,id:mp-568370} |
| RD_175091696745_000 | computation | Reference Data From Materials Project: {formula:Tl3Os3O10,spaceGroup:I4_1/amd,id:mp-867626} |
| RD_175093454093_000 | computation | Reference Data From Materials Project: {formula:La2TeO2,spaceGroup:I4/mmm,id:mp-4547} |
| RD_175096188355_000 | computation | Reference Data From Materials Project: {formula:TiAlOs2,spaceGroup:Fm-3m,id:mp-865442} |
| RD_175124946356_000 | computation | Reference Data From Materials Project: {formula:VTe,spaceGroup:P6_3/mmc,id:mp-10256} |
| RD_175145938213_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_175169149287_000 | computation | Reference Data From Materials Project: {formula:Ba6Y2Ti4O17,spaceGroup:P6_3/mmc,id:mp-16663} |
| RD_175197327307_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763128} |
| RD_175205426936_000 | computation | Reference Data From Materials Project: {formula:BaSr2(PN2)6,spaceGroup:Pa3,id:mp-567486} |
| RD_175206734464_000 | computation | Reference Data From Materials Project: {formula:BaTi(SiO3)3,spaceGroup:P-6c2,id:mp-6661} |
| RD_175224817077_000 | computation | Reference Data From Materials Project: {formula:Lu2MnS4,spaceGroup:Fd-3m,id:mp-14305} |
| RD_175243242377_000 | computation | Reference Data From Materials Project: {formula:NaBH8O7,spaceGroup:P-1,id:mp-721727} |
| RD_175246149269_000 | computation | Reference Data From Materials Project: {formula:KTcO4,spaceGroup:I4_1/a,id:mp-7621} |
| RD_175264457277_000 | computation | Reference Data From Materials Project: {formula:PrAl5Ni2,spaceGroup:Immm,id:mp-11352} |
| RD_175289463882_000 | computation | Reference Data From Materials Project: {formula:Li6Fe2O5F2,spaceGroup:P-1,id:mp-777253} |
| RD_175301427528_000 | computation | Reference Data From Materials Project: {formula:Sr11Al4Sn3,spaceGroup:Fm-3m,id:mp-571154} |
| RD_175314238597_000 | computation | Reference Data From Materials Project: {formula:Al2CoRu,spaceGroup:Fm-3m,id:mp-862695} |
| RD_175322864559_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_175327196554_000 | computation | Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_175358026163_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_175358107901_000 | computation | Reference Data From Materials Project: {formula:Hf2BiB,spaceGroup:F-43m,id:mp-631558} |
| RD_175377569243_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3ZnO8,spaceGroup:P2_13,id:mp-704943} |
| RD_175382038793_000 | computation | Reference Data From Materials Project: {formula:SrTiO3,spaceGroup:P6_3/mmc,id:mp-776018} |
| RD_175388670356_000 | computation | Reference Data From Materials Project: {formula:SrLaMnWO6,spaceGroup:I-4,id:mp-39626} |
| RD_175394846398_000 | computation | Reference Data From Materials Project: {formula:Na2Sr3As4,spaceGroup:P2_1/c,id:mp-677245} |
| RD_175444184421_000 | computation | AuCd in AFLOW crystal prototype AB_oP4_51_e_f (beta'-AuCd). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_175445571869_000 | computation | Reference Data From Materials Project: {formula:PH6C2S2N(ClO2)2,spaceGroup:P2_1/c,id:mp-555563} |
| RD_175448126655_000 | computation | Reference Data From Materials Project: {formula:Ho4Ga21Ni10,spaceGroup:C2/m,id:mp-581730} |
| RD_175448459406_000 | computation | Reference Data From Materials Project: {formula:K23Na8(CdIn4)12,spaceGroup:P6/mmm,id:mp-633668} |
| RD_175455611912_000 | computation | Reference Data From Materials Project: {formula:MnGaNi2,spaceGroup:Fm-3m,id:mp-20228} |
| RD_175473193812_000 | computation | Reference Data From Materials Project: {formula:Ba2Co(BO2)6,spaceGroup:R-3,id:mp-18735} |
| RD_175474218926_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)4,spaceGroup:P4/nbm,id:mp-762651} |
| RD_175503126400_000 | computation | SZn in AFLOW crystal prototype AB_hP52_156_9a9b8c_9a9b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_175509765127_000 | computation | Reference Data From Materials Project: {formula:K2O2,spaceGroup:Ccme,id:mp-2672} |
| RD_175510385864_000 | computation | Reference Data From Materials Project: {formula:Cs(SO2)2,spaceGroup:P2_1/c,id:mp-29704} |
| RD_175541670557_000 | computation | Reference Data From Materials Project: {formula:TbZnSn2,spaceGroup:P4/nmm,id:mp-13162} |
| RD_175577528069_000 | computation | Ge in AFLOW crystal prototype A_cF136_227_aeg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_175602595869_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_624372701916_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_624372701916_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_175603134204_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-853214} |
| RD_175604254467_000 | computation | Reference Data From Materials Project: {formula:Tl2Cu(CO3)2,spaceGroup:P2_1/c,id:mp-557143} |
| RD_175637838744_000 | computation | Reference Data From Materials Project: {formula:SbC2N(OF3)2,spaceGroup:P2_1/c,id:mp-557600} |
| RD_175644623684_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:P4/mbm,id:mp-3382} |
| RD_175675068305_000 | computation | Reference Data From Materials Project: {formula:Ba3Ta6Si4O23,spaceGroup:P-62m,id:mp-559929} |
| RD_175740602593_000 | computation | Reference Data From Materials Project: {formula:ErBiPt,spaceGroup:F-43m,id:mp-30454} |
| RD_175751827067_000 | computation | Reference Data From Materials Project: {formula:Y2RuRh,spaceGroup:Fm-3m,id:mp-866173} |
| RD_175764477834_000 | computation | Reference Data From Materials Project: {formula:Eu2H6Ru,spaceGroup:Fm-3m,id:mp-634945} |
| RD_175778141441_000 | computation | Reference Data From Materials Project: {formula:KV3P4O17,spaceGroup:P2_12_12_1,id:mp-554189} |
| RD_175786228237_000 | computation | Reference Data From Materials Project: {formula:MnAl,spaceGroup:Pm-3m,id:mp-12067} |
| RD_175786303437_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_497517655834_000 and ClusterEnergyAndForces_3atom_Si__TE_497517655834_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_175793051548_000 | computation | Reference Data From Materials Project: {formula:V4Cu3S8,spaceGroup:R3m,id:mp-29211} |
| RD_175793473451_000 | computation | Reference Data From Materials Project: {formula:WN2,spaceGroup:P2_1/c,id:mp-776343} |
| RD_175799907552_000 | computation | Reference Data From Materials Project: {formula:Sr(As2Rh3)2,spaceGroup:P-6m2,id:mp-16045} |
| RD_175814627294_000 | computation | Reference Data From Materials Project: {formula:Be(CoO2)2,spaceGroup:Fd-3m,id:mp-770957} |
| RD_175834473219_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3Ni(PO4)4,spaceGroup:Pm,id:mp-761659} |
| RD_175853161298_000 | computation | Reference Data From Materials Project: {formula:Li3TiF6,spaceGroup:C2/c,id:mp-21540} |
| RD_175867411534_000 | computation | Reference Data From Materials Project: {formula:LiBC,spaceGroup:P6_3/mmc,id:mp-9244} |
| RD_175878576141_000 | computation | Reference Data From Materials Project: {formula:DyTmMg2,spaceGroup:Fm-3m,id:mp-866013} |
| RD_175887164457_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3(CuO5)2,spaceGroup:P-1,id:mp-773311} |
| RD_175913169377_000 | computation | Reference Data From Materials Project: {formula:TlCl,spaceGroup:Fm-3m,id:mp-569639} |
| RD_175917414202_000 | computation | Reference Data From Materials Project: {formula:V23Se40,spaceGroup:C2/m,id:mp-685047} |
| RD_175918862190_000 | computation | Reference Data From Materials Project: {formula:SrMg4,spaceGroup:P6_3/mmc,id:mp-567526} |
| RD_175931891263_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:P6_3/mmc,id:mp-754333} |
| RD_175936710910_000 | computation | Reference Data From Materials Project: {formula:CaZrS3,spaceGroup:Pbnm,id:mp-7781} |
| RD_175940505175_000 | computation | Reference Data From Materials Project: {formula:TaMnP,spaceGroup:Pmnb,id:mp-21066} |
| RD_175946910803_000 | computation | Reference Data From Materials Project: {formula:K2Mo15S19,spaceGroup:R-3c,id:mp-553922} |
| RD_175958744550_000 | computation | Reference Data From Materials Project: {formula:Si2H6Se,spaceGroup:P4_32_12,id:mp-29310} |
| RD_175961466170_000 | computation | Reference Data From Materials Project: {formula:LaAgPb,spaceGroup:P6_3mc,id:mp-13406} |
| RD_175965755172_000 | computation | Reference Data From Materials Project: {formula:GeTe,spaceGroup:Fm-3m,id:mp-2612} |
| RD_175968576272_000 | computation | Reference Data From Materials Project: {formula:Er2(Ga3Co)3,spaceGroup:Cmcm,id:mp-866685} |
| RD_175974506364_000 | computation | Reference Data From Materials Project: {formula:H11C4NO10,spaceGroup:P-1,id:mp-560323} |
| RD_176009627877_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pbnm,id:mp-755089} |
| RD_176018241626_000 | computation | Reference Data From Materials Project: {formula:Pm,spaceGroup:P6_3/mmc,id:mp-867200} |
| RD_176020514704_000 | computation | Reference Data From Materials Project: {formula:Li14Co2S9,spaceGroup:P-3,id:mp-768268} |
| RD_176026488952_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:Ccmm,id:mp-758302} |
| RD_176033973768_000 | computation | Reference Data From Materials Project: {formula:CuHClO,spaceGroup:P2_1/c,id:mp-696956} |
| RD_176049648716_000 | computation | Reference Data From Materials Project: {formula:PbWO4,spaceGroup:Cmce,id:mp-641441} |
| RD_176079880062_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:Pc,id:mp-775568} |
| RD_176092205480_000 | computation | Reference Data From Materials Project: {formula:Pm2AgPt,spaceGroup:Fm-3m,id:mp-862989} |
| RD_176097451214_000 | computation | Reference Data From Materials Project: {formula:CeNbO4,spaceGroup:C2/c,id:mp-7550} |
| RD_176117960628_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_176119989346_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:Pbcn,id:mp-684506} |
| RD_176127465504_000 | computation | B in AFLOW crystal prototype A_hR12_166_2h (alpha-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_176153901800_000 | computation | Reference Data From Materials Project: {formula:BaNb3NO7,spaceGroup:Cm,id:mp-755370} |
| RD_176162761314_000 | computation | Reference Data From Materials Project: {formula:LaB4,spaceGroup:P4/mbm,id:mp-7283} |
| RD_176166247431_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_194_cg_f (beta-Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_176191942872_000 | computation | Reference Data From Materials Project: {formula:Co(IO3)2,spaceGroup:P2_1,id:mp-647180} |
| RD_176197165905_000 | computation | Reference Data From Materials Project: {formula:Cr3H24C8(NO5)2,spaceGroup:P2_1/c,id:mp-744862} |
| RD_176228306128_000 | computation | Reference Data From Materials Project: {formula:YAlGeO5,spaceGroup:Pmcb,id:mp-540905} |
| RD_176240843118_000 | computation | OV in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_176242840858_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P2_1,id:mp-770967} |
| RD_176275531861_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Cu3Sb3O16,spaceGroup:Cm,id:mp-767936} |
| RD_176279467187_000 | computation | Reference Data From Materials Project: {formula:Na3CuAsCO7,spaceGroup:P2_1/m,id:mp-772153} |
| RD_176301072809_000 | computation | Reference Data From Materials Project: {formula:Li2NbCr3O8,spaceGroup:P6_3mc,id:mp-762276} |
| RD_176304264425_000 | computation | Reference Data From Materials Project: {formula:SbP(Cl3O)2,spaceGroup:P2_1/c,id:mp-554847} |
| RD_176321069074_000 | computation | Reference Data From Materials Project: {formula:AlCrCo2,spaceGroup:Fm-3m,id:mp-10883} |
| RD_176326506083_000 | computation | NTi 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_176327699742_000 | computation | Reference Data From Materials Project: {formula:PrMn7O12,spaceGroup:Im3,id:mp-19354} |
| RD_176343238124_000 | computation | Reference Data From Materials Project: {formula:CeInPd2,spaceGroup:P6_3/mmc,id:mp-20231} |
| RD_176357293438_000 | computation | Reference Data From Materials Project: {formula:Ba3CuSb2O9,spaceGroup:P6_3mc,id:mp-17145} |
| RD_176361987597_000 | computation | OZn 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_176366024602_000 | computation | Reference Data From Materials Project: {formula:BeRu2W,spaceGroup:Fm-3m,id:mp-862622} |
| RD_176392272780_000 | computation | Reference Data From Materials Project: {formula:ZrMnGe,spaceGroup:Pmnb,id:mp-20059} |
| RD_176399405397_000 | computation | Reference Data From Materials Project: {formula:Sr(H2O3)2,spaceGroup:Cc,id:mp-625871} |
| RD_176422728166_000 | computation | Reference Data From Materials Project: {formula:Sr2ZnWO6,spaceGroup:Fm-3m,id:mp-19282} |
| RD_176426250473_000 | computation | Reference Data From Materials Project: {formula:CaNiO3,spaceGroup:P6_3mc,id:mp-770252} |
| RD_176429227540_000 | computation | Reference Data From Materials Project: {formula:LiCoSnO4,spaceGroup:P4_322,id:mp-761982} |
| RD_176433482760_000 | computation | Reference Data From Materials Project: {formula:KCuCO3F,spaceGroup:Pmc2_1,id:mp-555901} |
| RD_176450382147_000 | computation | Reference Data From Materials Project: {formula:CoMoO4,spaceGroup:P2/c,id:mp-19435} |
| RD_176458444692_000 | computation | Reference Data From Materials Project: {formula:Li5TiP3,spaceGroup:C2/c,id:mp-675800} |
| RD_176468294864_000 | computation | Reference Data From Materials Project: {formula:LiEr2Ir,spaceGroup:Fm-3m,id:mp-862554} |
| RD_176500288407_000 | computation | Reference Data From Materials Project: {formula:CeInNi,spaceGroup:P-62m,id:mp-21492} |
| RD_176507786043_000 | computation | Reference Data From Materials Project: {formula:SrNi3Ge2,spaceGroup:P6_3/mmc,id:mp-12521} |
| RD_176509751600_000 | computation | Reference Data From Materials Project: {formula:InRh,spaceGroup:Pm-3m,id:mp-899} |
| RD_176515915838_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2V3Cr3O16,spaceGroup:Cm,id:mp-770954} |
| RD_176519896238_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4/n,id:mp-572283} |
| RD_176541254553_000 | computation | Reference Data From Materials Project: {formula:Li5Sb2P5O18,spaceGroup:P-1,id:mp-26585} |
| RD_176550387637_000 | computation | Reference Data From Materials Project: {formula:Fe2(TeO3)3,spaceGroup:Pmnb,id:mp-540592} |
| RD_176576110304_000 | computation | Reference Data From Materials Project: {formula:BaCu3O4,spaceGroup:Cmmm,id:mp-3988} |
| RD_176644816140_000 | computation | Reference Data From Materials Project: {formula:Ce,spaceGroup:C2/m,id:mp-567332} |
| RD_176649566859_000 | computation | PdTi 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_176663981478_000 | computation | Reference Data From Materials Project: {formula:YbHg,spaceGroup:Pm-3m,id:mp-2545} |
| RD_176690000253_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:Pbnb,id:mp-556549} |
| RD_176726984303_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:P3_121,id:mp-762765} |
| RD_176727338550_000 | computation | Reference Data From Materials Project: {formula:Yb2Ge2Ir,spaceGroup:C2/m,id:mp-10998} |
| RD_176733709998_000 | computation | Reference Data From Materials Project: {formula:Ba2YReO6,spaceGroup:Fm-3m,id:mp-6430} |
| RD_176745867022_000 | computation | Reference Data From Materials Project: {formula:Ho(CuGe)2,spaceGroup:I4/mmm,id:mp-4539} |
| RD_176748715388_000 | computation | AsGa in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_176780360932_000 | computation | Reference Data From Materials Project: {formula:LiZrSc,spaceGroup:F-43m,id:mp-631338} |
| RD_176788076764_000 | computation | Reference Data From Materials Project: {formula:Cs2Sr2(CO3)3,spaceGroup:I2_13,id:mp-866617} |
| RD_176806618014_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:Cc,id:mp-778685} |
| RD_176811670065_000 | computation | Reference Data From Materials Project: {formula:PdO,spaceGroup:Fm-3m,id:mp-10728} |
| RD_176819434810_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_176827417267_000 | computation | Reference Data From Materials Project: {formula:CaZnSn,spaceGroup:P6_3mc,id:mp-31160} |
| RD_176830504171_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_512019717372_000 and ClusterEnergyAndForces_5atom_Si__TE_512019717372_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_176830760530_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_176831859112_000 | computation | Reference Data From Materials Project: {formula:Cr2As,spaceGroup:P-62m,id:mp-22064} |
| RD_176847838949_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3WO8,spaceGroup:P6_3mc,id:mp-772369} |
| RD_176863979375_000 | computation | Reference Data From Materials Project: {formula:Ba(MnSn)2,spaceGroup:I4/mmm,id:mp-22679} |
| RD_176864451943_000 | computation | Reference Data From Materials Project: {formula:K2Cu3(SeO3)4,spaceGroup:P-1,id:mp-556074} |
| RD_176892328435_000 | computation | Reference Data From Materials Project: {formula:Li3Ti4O8,spaceGroup:P2,id:mp-558256} |
| RD_176932750486_000 | computation | Reference Data From Materials Project: {formula:K2B10H9O,spaceGroup:P2_1/c,id:mp-705892} |
| RD_176941804344_000 | computation | Reference Data From Materials Project: {formula:Ti2P4H9C2NO16,spaceGroup:P2_1/c,id:mp-709069} |
| RD_176962966710_000 | computation | Reference Data From Materials Project: {formula:Mg3Al14O24,spaceGroup:Cm,id:mp-39003} |
| RD_176964636390_000 | computation | Reference Data From Materials Project: {formula:AcAg,spaceGroup:Pm-3m,id:mp-866199} |
| RD_176991111285_000 | computation | Reference Data From Materials Project: {formula:Al2RuRh,spaceGroup:Fm-3m,id:mp-867326} |
| RD_176998181423_000 | computation | Reference Data From Materials Project: {formula:UF6,spaceGroup:Pcmn,id:mp-2275} |
| RD_176999925586_000 | computation | Reference Data From Materials Project: {formula:Sr2MnCu2(SO)2,spaceGroup:I4/mmm,id:mp-555285} |
| RD_177011942279_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:P6_3,id:mp-757883} |
| RD_177026407629_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570019} |
| RD_177077507968_000 | computation | Reference Data From Materials Project: {formula:LiCo6O7,spaceGroup:R-3,id:mp-773572} |
| RD_177080624516_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(PO4)4,spaceGroup:P2_1/c,id:mp-31850} |
| RD_177086246156_000 | computation | Reference Data From Materials Project: {formula:K2H12Ru(SO7)2,spaceGroup:P2_1/c,id:mp-24538} |
| RD_177096394562_000 | computation | Reference Data From Materials Project: {formula:Tb3Ba6Nb(SnO9)2,spaceGroup:P3m1,id:mp-686370} |
| RD_177109152626_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_491263760482_000 and ClusterEnergyAndForces_5atom_Si__TE_491263760482_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_177114741889_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-768072} |
| RD_177133485892_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_177154638082_000 | computation | Reference Data From Materials Project: {formula:LiCo5O8,spaceGroup:P4_332,id:mp-763310} |
| RD_177156467854_000 | computation | Reference Data From Materials Project: {formula:Li4VCr3O8,spaceGroup:P-1,id:mp-769608} |
| RD_177160457910_000 | computation | Reference Data From Materials Project: {formula:Zn3S2O9,spaceGroup:P2_1/m,id:mp-30986} |
| RD_177171475480_000 | computation | MoSe in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_177175905893_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:Fd-3m,id:mp-540000} |
| RD_177193269543_000 | computation | Reference Data From Materials Project: {formula:CoCl2,spaceGroup:R-3m,id:mp-23240} |
| RD_177200967576_000 | computation | Reference Data From Materials Project: {formula:NaMg4(PO4)3,spaceGroup:Pmnb,id:mp-560981} |
| RD_177202957382_000 | computation | Reference Data From Materials Project: {formula:UVC2,spaceGroup:Pmnb,id:mp-7810} |
| RD_177206752798_000 | computation | Reference Data From Materials Project: {formula:LiErTl2,spaceGroup:Fm-3m,id:mp-862492} |
| RD_177208568731_000 | computation | Reference Data From Materials Project: {formula:Li2VSiO5,spaceGroup:Pmc2_1,id:mp-767251} |
| RD_177235775158_000 | computation | Reference Data From Materials Project: {formula:AgSb(S8F3)2,spaceGroup:C2/c,id:mp-559602} |
| RD_177252126620_000 | computation | Reference Data From Materials Project: {formula:La(CoP)2,spaceGroup:I4/mmm,id:mp-4402} |
| RD_177265614383_000 | computation | Reference Data From Materials Project: {formula:Tm(CuGe)2,spaceGroup:I4/mmm,id:mp-567840} |
| RD_177286360191_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:P2_1/c,id:mp-763187} |
| RD_177288572943_000 | computation | Reference Data From Materials Project: {formula:Li2VFeP2(O4F)2,spaceGroup:P-1,id:mp-764581} |
| RD_177293259367_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_177300110113_000 | computation | Reference Data From Materials Project: {formula:ZrRu3C,spaceGroup:Pm-3m,id:mp-10706} |
| RD_177315188050_000 | computation | Reference Data From Materials Project: {formula:Ca2B3(HO)13,spaceGroup:P-1,id:mp-699451} |
| RD_177318227957_000 | computation | Reference Data From Materials Project: {formula:MnAlPd2,spaceGroup:Fm-3m,id:mp-10891} |
| RD_177322379621_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P6_3mc,id:mp-567503} |
| RD_177331748538_000 | computation | Reference Data From Materials Project: {formula:Lu5(In2Ni)2,spaceGroup:Pmcb,id:mp-646321} |
| RD_177333226697_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-764173} |
| RD_177340715692_000 | computation | ClLi 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_177350556676_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626568} |
| RD_177359817897_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_177378279323_000 | computation | Reference Data From Materials Project: {formula:LiAc2Ir,spaceGroup:Fm-3m,id:mp-862685} |
| RD_177381093213_000 | computation | Reference Data From Materials Project: {formula:VAg2(PO4)2,spaceGroup:P2_1/c,id:mp-19478} |
| RD_177393848476_000 | computation | Reference Data From Materials Project: {formula:ZrPbO3,spaceGroup:C2mm,id:mp-20337} |
| RD_177395988590_000 | computation | Reference Data From Materials Project: {formula:Cs2SnI6,spaceGroup:Fm-3m,id:mp-27636} |
| RD_177396755139_000 | computation | Reference Data From Materials Project: {formula:P2W9O31,spaceGroup:P-1,id:mp-628817} |
| RD_177399373353_000 | computation | Reference Data From Materials Project: {formula:KCa9Mg(PO4)7,spaceGroup:R3c,id:mp-9468} |
| RD_177401769337_000 | computation | Reference Data From Materials Project: {formula:NbZn2,spaceGroup:P6_3/mmc,id:mp-30798} |
| RD_177405728147_000 | computation | Reference Data From Materials Project: {formula:K3SO4F,spaceGroup:I4/mcm,id:mp-557035} |
| RD_177406451127_000 | computation | Reference Data From Materials Project: {formula:CdF2,spaceGroup:Fm-3m,id:mp-241} |
| RD_177416346498_000 | computation | CSi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_177420906479_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P1,id:mp-767928} |
| RD_177441401411_000 | computation | Reference Data From Materials Project: {formula:AlPt2,spaceGroup:Pmnb,id:mp-16526} |
| RD_177461552228_000 | computation | Reference Data From Materials Project: {formula:CaThRh2,spaceGroup:Fm-3m,id:mp-866282} |
| RD_177477527338_000 | computation | Reference Data From Materials Project: {formula:NaYF4,spaceGroup:P3,id:mp-34806} |
| RD_177479547018_000 | computation | Reference Data From Materials Project: {formula:LiUO3,spaceGroup:Pm-3m,id:mp-545712} |
| RD_177485665842_000 | computation | Reference Data From Materials Project: {formula:KErTe2,spaceGroup:R-3m,id:mp-9263} |
| RD_177488058680_000 | computation | Reference Data From Materials Project: {formula:Lu,spaceGroup:P6_3/mmc,id:mp-145} |
| RD_177511829457_000 | computation | Reference Data From Materials Project: {formula:Ba9La5I33,spaceGroup:P-1,id:mp-851110} |
| RD_177535935853_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_620292115779_000 and ClusterEnergyAndForces_6atom_Si__TE_620292115779_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_177540021062_000 | computation | Reference Data From Materials Project: {formula:V6O11F,spaceGroup:Cm,id:mp-849526} |
| RD_177557640791_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7140} |
| RD_177589380078_000 | computation | Reference Data From Materials Project: {formula:AlAs,spaceGroup:F-43m,id:mp-2172} |
| RD_177609869414_000 | computation | HO in AFLOW crystal prototype A2B_mP12_4_4a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_177614882212_000 | computation | Reference Data From Materials Project: {formula:Sr2CrCuSO3,spaceGroup:P4/nmm,id:mp-505311} |
| RD_177620776999_000 | computation | Reference Data From Materials Project: {formula:InSeI,spaceGroup:I4_1/a,id:mp-505357} |
| RD_177641635411_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_177677923414_000 | computation | Reference Data From Materials Project: {formula:LiGdSe2,spaceGroup:R-3m,id:mp-15792} |
| RD_177692956398_000 | computation | Reference Data From Materials Project: {formula:K2B10H13O2,spaceGroup:P-1,id:mp-705494} |
| RD_177695317015_000 | computation | Reference Data From Materials Project: {formula:Ce2Si2O7,spaceGroup:Pc2_1b,id:mp-582983} |
| RD_177697998318_000 | computation | Reference Data From Materials Project: {formula:Sm3SiCuSe7,spaceGroup:P6_3,id:mp-570045} |
| RD_177712504959_000 | computation | Reference Data From Materials Project: {formula:UMoO6,spaceGroup:P2_1/c,id:mp-18958} |
| RD_177716101389_000 | computation | Reference Data From Materials Project: {formula:V3Si,spaceGroup:Pm-3n,id:mp-2567} |
| RD_177717362871_000 | computation | Reference Data From Materials Project: {formula:TaBeRu2,spaceGroup:Fm-3m,id:mp-867114} |
| RD_177722109211_000 | computation | Reference Data From Materials Project: {formula:CsFe2S3,spaceGroup:Ccmm,id:mp-542475} |
| RD_177728865222_000 | computation | Reference Data From Materials Project: {formula:KCd13,spaceGroup:Fm-3c,id:mp-397} |
| RD_177735469179_000 | computation | Reference Data From Materials Project: {formula:SmAu3,spaceGroup:Pmnm,id:mp-30417} |
| RD_177748592655_000 | computation | Reference Data From Materials Project: {formula:U2PN2,spaceGroup:P-3m1,id:mp-5381} |
| RD_177749057209_000 | computation | Reference Data From Materials Project: {formula:Sc3SnC,spaceGroup:Pm-3m,id:mp-16297} |
| RD_177749526625_000 | computation | Reference Data From Materials Project: {formula:NdCu9Sn4,spaceGroup:I4/mcm,id:mp-607080} |
| RD_177761528075_000 | computation | Reference Data From Materials Project: {formula:P4S3,spaceGroup:Pmnb,id:mp-1468} |
| RD_177788915110_000 | computation | Reference Data From Materials Project: {formula:LiV(SiO3)2,spaceGroup:P2_1/c,id:mp-640515} |
| RD_177794201181_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P2_1/c,id:mp-758201} |
| RD_177803686712_000 | computation | Reference Data From Materials Project: {formula:Sr3Ir2O7,spaceGroup:Ccce,id:mp-753375} |
| RD_177807724674_000 | computation | Reference Data From Materials Project: {formula:DySn3,spaceGroup:Pm-3m,id:mp-570860} |
| RD_177809614176_000 | computation | Reference Data From Materials Project: {formula:Li2HN,spaceGroup:I2mm,id:mp-34465} |
| RD_177816458302_000 | computation | Reference Data From Materials Project: {formula:NaNb3(TeO4)4,spaceGroup:P2_1/m,id:mp-559336} |
| RD_177818059038_000 | computation | Reference Data From Materials Project: {formula:BaPrMn2O5,spaceGroup:P4/mmm,id:mp-557036} |
| RD_177820344845_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ir,spaceGroup:Fm-3m,id:mp-11512} |
| RD_177825895351_000 | computation | Reference Data From Materials Project: {formula:YSiRh2,spaceGroup:P6_3/mmc,id:mp-28352} |
| RD_177830571857_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_212040399299_000 and ClusterEnergyAndForces_5atom_Si__TE_212040399299_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_177832245115_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:P-3m1,id:mp-763860} |
| RD_177839373317_000 | computation | Reference Data From Materials Project: {formula:Y2Mo2O7,spaceGroup:Fd-3m,id:mp-19679} |
| RD_177840829155_000 | computation | Reference Data From Materials Project: {formula:Sb2P4H3O16,spaceGroup:P1,id:mp-771965} |
| RD_177873288231_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-775435} |
| RD_177899684845_000 | computation | Reference Data From Materials Project: {formula:YbNdRh2,spaceGroup:Fm-3m,id:mp-865151} |
| RD_177918850495_000 | computation | Reference Data From Materials Project: {formula:RuBr3,spaceGroup:P6_3/mcm,id:mp-22892} |
| RD_177934817990_000 | computation | Reference Data From Materials Project: {formula:Nb,spaceGroup:Im-3m,id:mp-75} |
| RD_177935991995_000 | computation | Reference Data From Materials Project: {formula:CdAu3,spaceGroup:P6_3/mmc,id:mp-865144} |
| RD_177952311610_000 | computation | Reference Data From Materials Project: {formula:Nd(BC)2,spaceGroup:P4/mbm,id:mp-5765} |
| RD_177954006702_000 | computation | Reference Data From Materials Project: {formula:GdHg,spaceGroup:Pm-3m,id:mp-11422} |
| RD_177972161561_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:C2/c,id:mp-868700} |
| RD_177987697921_000 | computation | Reference Data From Materials Project: {formula:Na4FeO5,spaceGroup:P-1,id:mp-764836} |
| RD_178000217158_000 | computation | Reference Data From Materials Project: {formula:Cr3Co3(SbO8)2,spaceGroup:P1,id:mp-761807} |
| RD_178004901370_000 | computation | Reference Data From Materials Project: {formula:Mn2F5,spaceGroup:C2/c,id:mp-765924} |
| RD_178005201990_000 | computation | Reference Data From Materials Project: {formula:Si3As4,spaceGroup:P-43m,id:mp-570744} |
| RD_178007553011_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-778331} |
| RD_178038993238_000 | computation | NO in AFLOW crystal prototype A2B5_hP14_194_bc_fh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_178077849347_000 | computation | Reference Data From Materials Project: {formula:ReHgO4,spaceGroup:P2_1/c,id:mp-616597} |
| RD_178079274230_000 | computation | Reference Data From Materials Project: {formula:Li4Cu2Ni5O12,spaceGroup:P2_1,id:mp-850174} |
| RD_178096811112_000 | computation | Reference Data From Materials Project: {formula:InClO,spaceGroup:Pmmn,id:mp-27702} |
| RD_178098913812_000 | computation | Reference Data From Materials Project: {formula:Li2TiCr3O8,spaceGroup:P6_3mc,id:mp-773712} |
| RD_178108832072_000 | computation | Reference Data From Materials Project: {formula:La3AgSnSe7,spaceGroup:P6_3,id:mp-17155} |
| RD_178110248724_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-778913} |
| RD_178129834814_000 | computation | Reference Data From Materials Project: {formula:Ba3V2(PO5)3,spaceGroup:P2_12_12_1,id:mp-566173} |
| RD_178130635608_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_726914878806_000 and ClusterEnergyAndForces_3atom_Si__TE_726914878806_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_178144154603_000 | computation | Reference Data From Materials Project: {formula:SrCu3(RuO3)4,spaceGroup:Im3,id:mp-636476} |
| RD_178150886787_000 | computation | Reference Data From Materials Project: {formula:BaF2,spaceGroup:P6_3/mmc,id:mp-8644} |
| RD_178169851138_000 | computation | Reference Data From Materials Project: {formula:Ca2AsAu,spaceGroup:Fm-3m,id:mp-867113} |
| RD_178177386984_000 | computation | Reference Data From Materials Project: {formula:Li2V3NiO8,spaceGroup:Cm,id:mp-776203} |
| RD_178188940340_000 | computation | MgNd in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_178223212454_000 | computation | Reference Data From Materials Project: {formula:Na4P3H3O11,spaceGroup:Pbcn,id:mp-774455} |
| RD_178228548810_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_729116446677_000 and ClusterEnergyAndForces_3atom_Si__TE_729116446677_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_178234047763_000 | computation | Reference Data From Materials Project: {formula:Nd2InRh2,spaceGroup:P4/mbm,id:mp-646420} |
| RD_178253005914_000 | computation | Reference Data From Materials Project: {formula:Sr2Bi3,spaceGroup:Pcnn,id:mp-31150} |
| RD_178260731777_000 | computation | Reference Data From Materials Project: {formula:RbPrSe2,spaceGroup:R-3m,id:mp-10778} |
| RD_178264047552_000 | computation | Reference Data From Materials Project: {formula:B5H15C3N,spaceGroup:P2_1/c,id:mp-600191} |
| RD_178284858975_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_178291099501_000 | computation | Reference Data From Materials Project: {formula:NaMnF4,spaceGroup:P2_1/c,id:mp-554517} |
| RD_178294990258_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnSi)2,spaceGroup:I4/mmm,id:mp-12137} |
| RD_178310625814_000 | computation | Reference Data From Materials Project: {formula:ZrSb,spaceGroup:P2_13,id:mp-569671} |
| RD_178315410452_000 | computation | Reference Data From Materials Project: {formula:SN,spaceGroup:P2_1/c,id:mp-235} |
| RD_178324418681_000 | computation | Reference Data From Materials Project: {formula:Li2NiPCO7,spaceGroup:P2_1/m,id:mp-25611} |
| RD_178324431272_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P1,id:mp-764825} |
| RD_178340678721_000 | computation | Reference Data From Materials Project: {formula:Na2Zn2(TeO3)3,spaceGroup:P6_3/m,id:mp-672223} |
| RD_178349449123_000 | computation | Reference Data From Materials Project: {formula:BaH2C2O5,spaceGroup:C2/m,id:mp-644226} |
| RD_178354294559_000 | computation | Reference Data From Materials Project: {formula:LiEr(PO3)4,spaceGroup:C2/c,id:mp-555065} |
| RD_178364573711_000 | computation | FeO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_178373621373_000 | computation | Reference Data From Materials Project: {formula:Li4Zn(PO4)2,spaceGroup:P2_1/c,id:mp-557756} |
| RD_178388343686_000 | computation | Reference Data From Materials Project: {formula:Si12Ni31,spaceGroup:P321,id:mp-27276} |
| RD_178388384952_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Fe5O12,spaceGroup:C2,id:mp-771586} |
| RD_178392292715_000 | computation | Reference Data From Materials Project: {formula:In2(PSe3)3,spaceGroup:P-1,id:mp-686581} |
| RD_178394856365_000 | computation | Reference Data From Materials Project: {formula:Pa3Sb4,spaceGroup:I-43d,id:mp-19987} |
| RD_178400873716_000 | computation | Reference Data From Materials Project: {formula:ErInRh,spaceGroup:P-62m,id:mp-3141} |
| RD_178419767262_000 | computation | Reference Data From Materials Project: {formula:NdPO4,spaceGroup:P6_222,id:mp-14190} |
| RD_178435331293_000 | computation | Reference Data From Materials Project: {formula:TiSe,spaceGroup:P6_3/mmc,id:mp-10027} |
| RD_178437957956_000 | computation | Reference Data From Materials Project: {formula:LiMnV(P2O7)2,spaceGroup:P1,id:mp-764454} |
| RD_178445770659_000 | computation | Reference Data From Materials Project: {formula:DyMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13225} |
| RD_178454016589_000 | computation | BZr in AFLOW crystal prototype A12B_cF52_225_h_b (UB12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_178455682265_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Cr(PO4)6,spaceGroup:P1,id:mp-771381} |
| RD_178472708673_000 | computation | OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_178498554699_000 | computation | Reference Data From Materials Project: {formula:K2Ga3CuSe6,spaceGroup:C2/c,id:mp-10973} |
| RD_178516321518_000 | computation | Reference Data From Materials Project: {formula:Na3VP2O9,spaceGroup:P2_1/m,id:mp-863292} |
| RD_178518729990_000 | computation | Reference Data From Materials Project: {formula:H5NF2,spaceGroup:Pncm,id:mp-31043} |
| RD_178571822621_000 | computation | Reference Data From Materials Project: {formula:Dy2ZnRu,spaceGroup:Fm-3m,id:mp-865017} |
| RD_178585131441_000 | computation | Reference Data From Materials Project: {formula:SiRh,spaceGroup:Pm-3m,id:mp-10110} |
| RD_178594573622_000 | computation | Reference Data From Materials Project: {formula:Na4MoS3O14,spaceGroup:P2_12_12_1,id:mp-565395} |
| RD_178659519032_000 | computation | Reference Data From Materials Project: {formula:Be3N2,spaceGroup:Ia3,id:mp-18337} |
| RD_178667545908_000 | computation | Reference Data From Materials Project: {formula:PrZn,spaceGroup:Pm-3m,id:mp-460} |
| RD_178669493963_000 | computation | Reference Data From Materials Project: {formula:NaSnP,spaceGroup:P6_3mc,id:mp-29529} |
| RD_178686793331_000 | computation | OTa 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_178704335947_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_178704914561_000 | computation | Reference Data From Materials Project: {formula:GeP2O7,spaceGroup:P-1,id:mp-28883} |
| RD_178709561499_000 | computation | Reference Data From Materials Project: {formula:Be5Pd,spaceGroup:F-43m,id:mp-650} |
| RD_178726102405_000 | computation | Reference Data From Materials Project: {formula:Os(SCl6)2,spaceGroup:R-3m,id:mp-28865} |
| RD_178743297635_000 | computation | Reference Data From Materials Project: {formula:Nd2MgCu2,spaceGroup:P4/mbm,id:mp-16638} |
| RD_178743655078_000 | computation | Reference Data From Materials Project: {formula:TiNi2Sb,spaceGroup:Fm-3m,id:mp-10261} |
| RD_178760288268_000 | computation | Reference Data From Materials Project: {formula:SmNiSb3,spaceGroup:Pcam,id:mp-568805} |
| RD_178774426270_000 | computation | OTi in AFLOW crystal prototype A2B_cP12_205_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_178796051950_000 | computation | Reference Data From Materials Project: {formula:LuCd,spaceGroup:Pm-3m,id:mp-2217} |
| RD_178800179344_000 | computation | Reference Data From Materials Project: {formula:MoF3,spaceGroup:Pm-3m,id:mp-554201} |
| RD_178800640731_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-776966} |
| RD_178803552867_000 | computation | Reference Data From Materials Project: {formula:LaTiO3,spaceGroup:Pm-3m,id:mp-8020} |
| RD_178807022757_000 | computation | Reference Data From Materials Project: {formula:PrB4,spaceGroup:P4/mbm,id:mp-12569} |
| RD_178818553094_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:C2,id:mp-32059} |
| RD_178823465582_000 | computation | Reference Data From Materials Project: {formula:SbClF8,spaceGroup:P-1,id:mp-27314} |
| RD_178823553150_000 | computation | Reference Data From Materials Project: {formula:Li2InSn,spaceGroup:Fm-3m,id:mp-865737} |
| RD_178836415737_000 | computation | Reference Data From Materials Project: {formula:La2MgGeO6,spaceGroup:R-3,id:mp-11585} |
| RD_178841100759_000 | computation | Reference Data From Materials Project: {formula:LiAuC2,spaceGroup:P-6m2,id:mp-29868} |
| RD_178844439821_000 | computation | Reference Data From Materials Project: {formula:Mn9(NbGe4)2,spaceGroup:Pmnb,id:mp-29905} |
| RD_178871931273_000 | computation | Reference Data From Materials Project: {formula:Nd2Ti2S2O5,spaceGroup:I4/mmm,id:mp-552028} |
| RD_178874742604_000 | computation | Reference Data From Materials Project: {formula:CeZnPt,spaceGroup:Pmnb,id:mp-12504} |
| RD_178880915780_000 | computation | Reference Data From Materials Project: {formula:Y2W2O9,spaceGroup:Pnab,id:mp-772342} |
| RD_178897039562_000 | computation | Reference Data From Materials Project: {formula:SrNbO3,spaceGroup:Pm-3m,id:mp-7006} |
| RD_178917939545_000 | computation | Reference Data From Materials Project: {formula:ThSi2,spaceGroup:P6/mmm,id:mp-7497} |
| RD_178925120078_000 | computation | Reference Data From Materials Project: {formula:CoReO4,spaceGroup:Cmmm,id:mp-31596} |
| RD_178938380952_000 | computation | Reference Data From Materials Project: {formula:NdAlPt,spaceGroup:Pmnb,id:mp-568130} |
| RD_178967413215_000 | computation | Reference Data From Materials Project: {formula:TiMnCo2,spaceGroup:Fm-3m,id:mp-865537} |
| RD_178982758235_000 | computation | Reference Data From Materials Project: {formula:V3CoO8,spaceGroup:P1,id:mp-766784} |
| RD_178987748922_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_179002356187_000 | computation | Reference Data From Materials Project: {formula:TiPd3,spaceGroup:Pm-3m,id:mp-636328} |
| RD_179020281630_000 | computation | Reference Data From Materials Project: {formula:Tb5Te9,spaceGroup:P2,id:mp-685007} |
| RD_179032036345_000 | computation | Reference Data From Materials Project: {formula:LiMn7O7F,spaceGroup:P3m1,id:mp-764671} |
| RD_179032242917_000 | computation | Reference Data From Materials Project: {formula:La(FeP)2,spaceGroup:I4/mmm,id:mp-6956} |
| RD_179050648486_000 | computation | Reference Data From Materials Project: {formula:La3TaO7,spaceGroup:Cmcm,id:mp-31415} |
| RD_179054568649_000 | computation | Reference Data From Materials Project: {formula:Li7Cr3(SiO6)2,spaceGroup:C2/m,id:mp-761316} |
| RD_179094365160_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_179124203699_000 | computation | Reference Data From Materials Project: {formula:Ti3CuS6,spaceGroup:P3m1,id:mp-686094} |
| RD_179124267330_000 | computation | Reference Data From Materials Project: {formula:V4O7,spaceGroup:P-1,id:mp-567080} |
| RD_179143953329_000 | computation | Reference Data From Materials Project: {formula:Zr9V4S,spaceGroup:P6_3/mmc,id:mp-9483} |
| RD_179151210551_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_780885246945_000 and ClusterEnergyAndForces_6atom_Si__TE_780885246945_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_179155066467_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2(PO4)3,spaceGroup:R-3,id:mp-761135} |
| RD_179155901432_000 | computation | Reference Data From Materials Project: {formula:Li3MnVP2(O4F)2,spaceGroup:P1,id:mp-763904} |
| RD_179156074356_000 | computation | Reference Data From Materials Project: {formula:GdYO2,spaceGroup:P6_3/mmc,id:mp-754480} |
| RD_179167185123_000 | computation | Reference Data From Materials Project: {formula:Fe5SnO8,spaceGroup:R-3m,id:mp-690495} |
| RD_179175736408_000 | computation | Reference Data From Materials Project: {formula:Zn11Ir2,spaceGroup:I-43m,id:mp-30747} |
| RD_179211294937_000 | computation | Reference Data From Materials Project: {formula:Rb16Sn16F47,spaceGroup:P1,id:mp-530885} |
| RD_179217893670_000 | computation | Reference Data From Materials Project: {formula:Li3VO3F,spaceGroup:P1,id:mp-764917} |
| RD_179226606416_000 | computation | Reference Data From Materials Project: {formula:YMgHg2,spaceGroup:Fm-3m,id:mp-866164} |
| RD_179240669083_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2/m,id:mp-849688} |
| RD_179248142304_000 | computation | Reference Data From Materials Project: {formula:Cu8O7,spaceGroup:Cm,id:mp-760084} |
| RD_179266649413_000 | computation | Reference Data From Materials Project: {formula:Sc2SiB2Ir5,spaceGroup:P4/mbm,id:mp-22014} |
| RD_179273452798_000 | computation | Reference Data From Materials Project: {formula:MnCrO4,spaceGroup:P2_1/c,id:mp-769929} |
| RD_179273639543_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3TeO8,spaceGroup:P6_3mc,id:mp-775742} |
| RD_179283204990_000 | computation | Reference Data From Materials Project: {formula:Dy(AlCl4)3,spaceGroup:P3_112,id:mp-28714} |
| RD_179289393903_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_179294926130_000 | computation | Reference Data From Materials Project: {formula:K2RhF6,spaceGroup:P-3m1,id:mp-8018} |
| RD_179351463532_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-669326} |
| RD_179372895346_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763170} |
| RD_179376183125_000 | computation | Reference Data From Materials Project: {formula:NaH3C4S4(OF)12,spaceGroup:I2_13,id:mp-709432} |
| RD_179387443044_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773682} |
| RD_179388624332_000 | computation | Reference Data From Materials Project: {formula:CuP3H12NO13,spaceGroup:P-1,id:mp-695966} |
| RD_179394092127_000 | computation | Reference Data From Materials Project: {formula:Zn4B6O13,spaceGroup:I-43m,id:mp-4812} |
| RD_179404552731_000 | computation | Reference Data From Materials Project: {formula:KU2(PO4)3,spaceGroup:R-3c,id:mp-560812} |
| RD_179411225993_000 | computation | CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_179426437509_000 | computation | Reference Data From Materials Project: {formula:TlBO2,spaceGroup:P4_1,id:mp-28244} |
| RD_179427657498_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4O5F3,spaceGroup:Cm,id:mp-763883} |
| RD_179489473888_000 | computation | Reference Data From Materials Project: {formula:Li(WO2)2,spaceGroup:Fd-3m,id:mp-540004} |
| RD_179493890901_000 | computation | Reference Data From Materials Project: {formula:RbAgF3,spaceGroup:I4/mcm,id:mp-7767} |
| RD_179500913250_000 | computation | Reference Data From Materials Project: {formula:Rb2NaZn2H5(C2O7)2,spaceGroup:P2_1/c,id:mp-766230} |
| RD_179504777187_000 | computation | Reference Data From Materials Project: {formula:Bi5O7F,spaceGroup:P2_1/c,id:mp-760059} |
| RD_179507195336_000 | computation | Reference Data From Materials Project: {formula:CdS,spaceGroup:P6_3mc,id:mp-672} |
| RD_179514739614_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Cm,id:mp-531840} |
| RD_179530177027_000 | computation | NiZr 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_179539666144_000 | computation | Reference Data From Materials Project: {formula:NaAl(H2N)4,spaceGroup:P2_1/c,id:mp-740733} |
| RD_179554799374_000 | computation | Reference Data From Materials Project: {formula:Rb4PbO3,spaceGroup:Pbca,id:mp-21801} |
| RD_179564925035_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(O4F)2,spaceGroup:P-1,id:mp-776788} |
| RD_179596852002_000 | computation | Reference Data From Materials Project: {formula:Li7Si2(NiO4)3,spaceGroup:C2/m,id:mp-761346} |
| RD_179620258304_000 | computation | Reference Data From Materials Project: {formula:K4MnCl6,spaceGroup:Im-3m,id:mp-27901} |
| RD_179630434237_000 | computation | Reference Data From Materials Project: {formula:FeS3N2Cl5,spaceGroup:P2_1/c,id:mp-554079} |
| RD_179631845127_000 | computation | Reference Data From Materials Project: {formula:MgZn2,spaceGroup:P6_3/mmc,id:mp-1124} |
| RD_179639073782_000 | computation | Reference Data From Materials Project: {formula:Mg9Si5,spaceGroup:P6_3/m,id:mp-542854} |
| RD_179649620024_000 | computation | Reference Data From Materials Project: {formula:Li6Ti2O7,spaceGroup:C2,id:mp-770456} |
| RD_179659116432_000 | computation | Reference Data From Materials Project: {formula:Nb3Os,spaceGroup:Pm-3n,id:mp-1932} |
| RD_179664001528_000 | computation | Reference Data From Materials Project: {formula:ErHg2,spaceGroup:P6/mmm,id:mp-11369} |
| RD_179669657337_000 | computation | Reference Data From Materials Project: {formula:CsAg2AsS3,spaceGroup:P2_1/c,id:mp-866615} |
| RD_179677344124_000 | computation | Reference Data From Materials Project: {formula:EuSnPt,spaceGroup:Pmnb,id:mp-608517} |
| RD_179679263156_000 | computation | Br in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_179683636083_000 | computation | Reference Data From Materials Project: {formula:MnAlPd2,spaceGroup:Fm-3m,id:mp-10891} |
| RD_179690505142_000 | computation | Reference Data From Materials Project: {formula:MoRh3,spaceGroup:P6_3/mmc,id:mp-30787} |
| RD_179702858986_000 | computation | Ga in AFLOW crystal prototype A_mC2_12_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_179705763611_000 | computation | Reference Data From Materials Project: {formula:CdHgC4(SN)4,spaceGroup:I-4,id:mp-556367} |
| RD_179707865411_000 | computation | Reference Data From Materials Project: {formula:Li2GaPt,spaceGroup:F-43m,id:mp-3726} |
| RD_179708250145_000 | computation | Reference Data From Materials Project: {formula:LiNd2Ir,spaceGroup:Fm-3m,id:mp-865808} |
| RD_179721765647_000 | computation | Reference Data From Materials Project: {formula:K3Nd(AsS4)2,spaceGroup:C2/c,id:mp-559059} |
| RD_179726237003_000 | computation | Reference Data From Materials Project: {formula:BaNa(PO3)3,spaceGroup:P2_12_12_1,id:mp-13755} |
| RD_179732794332_000 | computation | Reference Data From Materials Project: {formula:Li2Ta3N5,spaceGroup:C2/m,id:mp-28523} |
| RD_179735689249_000 | computation | Reference Data From Materials Project: {formula:HfSbRu,spaceGroup:F-43m,id:mp-31456} |
| RD_179745373166_000 | computation | Reference Data From Materials Project: {formula:YSeCl,spaceGroup:F-43m,id:mp-962058} |
| RD_179751568569_000 | computation | Reference Data From Materials Project: {formula:CaO,spaceGroup:Fm-3m,id:mp-2605} |
| RD_179752630825_000 | computation | Reference Data From Materials Project: {formula:Ta2Pt3S8,spaceGroup:Pmcb,id:mp-560046} |
| RD_179780092349_000 | computation | Reference Data From Materials Project: {formula:NaV6O13,spaceGroup:P1,id:mp-766107} |
| RD_179784076779_000 | computation | Reference Data From Materials Project: {formula:Na2Ni(H7N3)2,spaceGroup:I4/m,id:mp-722891} |
| RD_179786695921_000 | computation | Reference Data From Materials Project: {formula:In5CuS8,spaceGroup:F-43m,id:mp-674514} |
| RD_179797090321_000 | computation | Reference Data From Materials Project: {formula:BiPPbO5,spaceGroup:P-1,id:mp-556878} |
| RD_179809145866_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:Fd-3m,id:mp-12771} |
| RD_179811149792_000 | computation | Reference Data From Materials Project: {formula:Yb2FeS4,spaceGroup:P1,id:mp-676269} |
| RD_179814502348_000 | computation | Reference Data From Materials Project: {formula:Y2Si2O7,spaceGroup:P-1,id:mp-556860} |
| RD_179816104138_000 | computation | Reference Data From Materials Project: {formula:LiMn3O5,spaceGroup:Pbam,id:mp-770511} |
| RD_179845575947_000 | computation | Reference Data From Materials Project: {formula:ThInAg2,spaceGroup:Fm-3m,id:mp-862932} |
| RD_179861023013_000 | computation | Reference Data From Materials Project: {formula:K6MnS4,spaceGroup:P6_3mc,id:mp-18244} |
| RD_179863296199_000 | computation | Reference Data From Materials Project: {formula:CaZrAl9BO18,spaceGroup:P6_3/m,id:mp-559642} |
| RD_179864047806_000 | computation | Reference Data From Materials Project: {formula:Ho3(SiCu)4,spaceGroup:Immm,id:mp-31423} |
| RD_179876641129_000 | computation | Reference Data From Materials Project: {formula:GaAg2,spaceGroup:P-62m,id:mp-578} |
| RD_179877871277_000 | computation | Reference Data From Materials Project: {formula:LiSc2Os,spaceGroup:Fm-3m,id:mp-862887} |
| RD_179893477429_000 | computation | Reference Data From Materials Project: {formula:Th(NiP)2,spaceGroup:P4/nmm,id:mp-505249} |
| RD_179906259996_000 | computation | Reference Data From Materials Project: {formula:VSb,spaceGroup:P6_3/mmc,id:mp-7821} |
| RD_179936194509_000 | computation | Reference Data From Materials Project: {formula:Ge4Se9,spaceGroup:Pc2_1b,id:mp-680333} |
| RD_179950624230_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:Im-3m,id:mp-13} |
| RD_179959789014_000 | computation | Reference Data From Materials Project: {formula:BeSiRh2,spaceGroup:Fm-3m,id:mp-867767} |
| RD_179966217054_000 | computation | Reference Data From Materials Project: {formula:Li4V3Co(PO4)4,spaceGroup:Pm,id:mp-765840} |
| RD_179972696646_000 | computation | Reference Data From Materials Project: {formula:Ca3MnCoO6,spaceGroup:R-3c,id:mp-704674} |
| RD_179996775850_000 | computation | Reference Data From Materials Project: {formula:YbLaS3,spaceGroup:Pmnb,id:mp-684002} |
| RD_180013154460_000 | computation | Reference Data From Materials Project: {formula:Ba2MnMoO6,spaceGroup:Fm-3m,id:mp-25013} |
| RD_180020840437_000 | computation | Reference Data From Materials Project: {formula:Ba3GeI2,spaceGroup:Fddd,id:mp-568836} |
| RD_180023309688_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe12P7,spaceGroup:P-6,id:mp-540809} |
| RD_180040383284_000 | computation | Reference Data From Materials Project: {formula:PrIn2Pd,spaceGroup:I4mm,id:mp-637427} |
| RD_180040706067_000 | computation | Reference Data From Materials Project: {formula:Y3RuI3,spaceGroup:P2_1/m,id:mp-28747} |
| RD_180045280400_000 | computation | FeSi in AFLOW crystal prototype A2B_hP6_164_abd_d (metal-oxide; Ce1O2, ICSD #189287). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_180048987811_000 | computation | Reference Data From Materials Project: {formula:Li8CoO5F,spaceGroup:P2_1,id:mp-781501} |
| RD_180051373719_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3SbO8,spaceGroup:P31c,id:mp-772333} |
| RD_180053921055_000 | computation | Reference Data From Materials Project: {formula:Tl2Cu(SO3)2,spaceGroup:C2/m,id:mp-548609} |
| RD_180074774494_000 | computation | Reference Data From Materials Project: {formula:Fe6Ni9S20,spaceGroup:P1,id:mp-530925} |
| RD_180078152893_000 | computation | Reference Data From Materials Project: {formula:Zn(Bi19O30)2,spaceGroup:C2,id:mp-685869} |
| RD_180078826308_000 | computation | Reference Data From Materials Project: {formula:Nb3O2F5,spaceGroup:Pnnm,id:mp-760226} |
| RD_180095935930_000 | computation | Reference Data From Materials Project: {formula:Ce9YO20,spaceGroup:P-1,id:mp-677131} |
| RD_180109451451_000 | computation | Reference Data From Materials Project: {formula:HfCu3,spaceGroup:Fm-3m,id:mp-865176} |
| RD_180110217015_000 | computation | Reference Data From Materials Project: {formula:HIO3,spaceGroup:P2_12_12_1,id:mp-23963} |
| RD_180144846487_000 | computation | Reference Data From Materials Project: {formula:Cs2NaInF6,spaceGroup:Fm-3m,id:mp-13898} |
| RD_180157755121_000 | computation | Reference Data From Materials Project: {formula:Na2SnS,spaceGroup:P-1,id:mp-676084} |
| RD_180160308883_000 | computation | Reference Data From Materials Project: {formula:Ni3Sn,spaceGroup:Pm-3m,id:mp-11522} |
| RD_180169846091_000 | computation | Reference Data From Materials Project: {formula:Tb10B2Br15,spaceGroup:P-1,id:mp-29846} |
| RD_180171338077_000 | computation | Reference Data From Materials Project: {formula:RbSnI3,spaceGroup:Pmnb,id:mp-29405} |
| RD_180184457333_000 | computation | Reference Data From Materials Project: {formula:K2Te,spaceGroup:Fm-3m,id:mp-1747} |
| RD_180189731594_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_180193421942_000 | computation | Reference Data From Materials Project: {formula:Tm2Mg,spaceGroup:Ccmm,id:mp-865323} |
| RD_180196197079_000 | computation | Reference Data From Materials Project: {formula:LiCo5O8,spaceGroup:P4_332,id:mp-763310} |
| RD_180239294694_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:Pbnm,id:mp-641635} |
| RD_180247150507_000 | computation | Reference Data From Materials Project: {formula:PtPb,spaceGroup:P6_3/mmc,id:mp-21380} |
| RD_180247645306_000 | computation | Reference Data From Materials Project: {formula:Na(WO3)2,spaceGroup:Fm-3m,id:mp-37307} |
| RD_180254310145_000 | computation | Reference Data From Materials Project: {formula:La16Mn15O48,spaceGroup:P-1,id:mp-773695} |
| RD_180263423251_000 | computation | Reference Data From Materials Project: {formula:Ba3CrO5,spaceGroup:I4/mcm,id:mp-19197} |
| RD_180264751733_000 | computation | Reference Data From Materials Project: {formula:Mn3(PO4)2,spaceGroup:P2_1/c,id:mp-770563} |
| RD_180285713962_000 | computation | Reference Data From Materials Project: {formula:Gd(SiIr)2,spaceGroup:I4/mmm,id:mp-20700} |
| RD_180297454750_000 | computation | Reference Data From Materials Project: {formula:Mn3SnN,spaceGroup:Pm-3m,id:mp-505571} |
| RD_180299420965_000 | computation | Reference Data From Materials Project: {formula:BeSiIr2,spaceGroup:Fm-3m,id:mp-865904} |
| RD_180299581961_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P2/c,id:mp-779528} |
| RD_180302761037_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P1,id:mp-765058} |
| RD_180319553626_000 | computation | Reference Data From Materials Project: {formula:Zr2Ni12P7,spaceGroup:P-6,id:mp-18648} |
| RD_180349346170_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P5O16,spaceGroup:P2/c,id:mp-31986} |
| RD_180351008825_000 | computation | Reference Data From Materials Project: {formula:Li7V7P6(O8F)3,spaceGroup:P6_3,id:mp-763895} |
| RD_180356972336_000 | computation | Reference Data From Materials Project: {formula:Ca2CdSb2,spaceGroup:Pmnb,id:mp-569267} |
| RD_180385449776_000 | computation | Reference Data From Materials Project: {formula:H2C3(N2Cl)2,spaceGroup:P2_1/c,id:mp-698476} |
| RD_180386105044_000 | computation | Reference Data From Materials Project: {formula:Gd2Br3,spaceGroup:C2/m,id:mp-618813} |
| RD_180417767712_000 | computation | FeTi in AFLOW crystal prototype A2B_oC24_63_acg_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_180421110430_000 | computation | Reference Data From Materials Project: {formula:Si(AgO)4,spaceGroup:P4_2/n,id:mp-556164} |
| RD_180421605584_000 | computation | Reference Data From Materials Project: {formula:ZrAlCu2,spaceGroup:Fm-3m,id:mp-3736} |
| RD_180423490414_000 | computation | Reference Data From Materials Project: {formula:Fe21(WC3)2,spaceGroup:Fm-3m,id:mp-641595} |
| RD_180474416487_000 | computation | Reference Data From Materials Project: {formula:LiBiP2O7,spaceGroup:P2_1/c,id:mp-672979} |
| RD_180490814654_000 | computation | Reference Data From Materials Project: {formula:SrCuAs,spaceGroup:P6_3/mmc,id:mp-12557} |
| RD_180560021631_000 | computation | Reference Data From Materials Project: {formula:KSbS2,spaceGroup:C2/c,id:mp-11703} |
| RD_180571400218_000 | computation | Reference Data From Materials Project: {formula:Nd3Au4,spaceGroup:R-3,id:mp-12788} |
| RD_180582677356_000 | computation | Reference Data From Materials Project: {formula:Li3FeO4,spaceGroup:I-43m,id:mp-850183} |
| RD_180606179399_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:C2/c,id:mp-18942} |
| RD_180613603851_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_180615109276_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_180621407255_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pbcn,id:mp-764408} |
| RD_180629739815_000 | computation | Reference Data From Materials Project: {formula:Rb5Nb3OF18,spaceGroup:I4cm,id:mp-540995} |
| RD_180631809292_000 | computation | Reference Data From Materials Project: {formula:VSi2,spaceGroup:P6_222,id:mp-10711} |
| RD_180632820697_000 | computation | HgSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_180647656541_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771305} |
| RD_180650155143_000 | computation | Reference Data From Materials Project: {formula:LaIn2Ir,spaceGroup:Cmcm,id:mp-22017} |
| RD_180652881255_000 | computation | Reference Data From Materials Project: {formula:CeBPt4,spaceGroup:P6/mmm,id:mp-20051} |
| RD_180672669219_000 | computation | Reference Data From Materials Project: {formula:LiNiBO3,spaceGroup:P-1,id:mp-761322} |
| RD_180678017055_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_555346736476_000 and ClusterEnergyAndForces_5atom_Si__TE_555346736476_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_180678494021_000 | computation | Reference Data From Materials Project: {formula:BeVRu2,spaceGroup:Fm-3m,id:mp-867874} |
| RD_180688128691_000 | computation | Reference Data From Materials Project: {formula:NaInHg2,spaceGroup:Fm-3m,id:mp-865100} |
| RD_180691967662_000 | computation | Reference Data From Materials Project: {formula:Li5Cu(PO4)2,spaceGroup:P1,id:mp-773438} |
| RD_180694547154_000 | computation | FePt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_180694628167_000 | computation | Reference Data From Materials Project: {formula:Na2TiGeO5,spaceGroup:P4/nmm,id:mp-6228} |
| RD_180716475974_000 | computation | Reference Data From Materials Project: {formula:TiMnO3,spaceGroup:Pbnm,id:mp-565904} |
| RD_180722019240_000 | computation | Reference Data From Materials Project: {formula:VRh3,spaceGroup:Pm-3m,id:mp-1185} |
| RD_180767788530_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-627557} |
| RD_180775754065_000 | computation | Reference Data From Materials Project: {formula:HoCdAg2,spaceGroup:Fm-3m,id:mp-864904} |
| RD_180779210673_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:P-1,id:mp-771995} |
| RD_180790289556_000 | computation | Reference Data From Materials Project: {formula:TiAlPd2,spaceGroup:Fm-3m,id:mp-865441} |
| RD_180791001114_000 | computation | Reference Data From Materials Project: {formula:MgInNi2,spaceGroup:Fm-3m,id:mp-19929} |
| RD_180818167120_000 | computation | Reference Data From Materials Project: {formula:Ho2SeO2,spaceGroup:P-3m1,id:mp-13974} |
| RD_180822183965_000 | computation | Reference Data From Materials Project: {formula:TbGaPt,spaceGroup:Pmnb,id:mp-22251} |
| RD_180824171657_000 | computation | Reference Data From Materials Project: {formula:Bi(Mo2Cl5)3,spaceGroup:C2/c,id:mp-679989} |
| RD_180826257324_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:C2/m,id:mp-25646} |
| RD_180830267657_000 | computation | Reference Data From Materials Project: {formula:Er3Al5O12,spaceGroup:Ia-3d,id:mp-3384} |
| RD_180834847811_000 | computation | Reference Data From Materials Project: {formula:Zr5Te4,spaceGroup:I4/m,id:mp-350} |
| RD_180851628371_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_180892635440_000 | computation | Reference Data From Materials Project: {formula:Fe10O11,spaceGroup:P-1,id:mp-705555} |
| RD_180909994125_000 | computation | Reference Data From Materials Project: {formula:LiPPbO4,spaceGroup:P2_1nb,id:mp-22694} |
| RD_180917878808_000 | computation | Reference Data From Materials Project: {formula:Tm2O3,spaceGroup:C2/m,id:mp-556253} |
| RD_180920267196_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3P3O12F,spaceGroup:P-43n,id:mp-762779} |
| RD_180920456658_000 | computation | Reference Data From Materials Project: {formula:TlClO3,spaceGroup:R3m,id:mp-29738} |
| RD_180931344494_000 | computation | Reference Data From Materials Project: {formula:KCdP3H8O13,spaceGroup:P-1,id:mp-734377} |
| RD_180950748301_000 | computation | Reference Data From Materials Project: {formula:CaCdSn,spaceGroup:P-62m,id:mp-568695} |
| RD_180962545909_000 | computation | Reference Data From Materials Project: {formula:Li3TiFe3O8,spaceGroup:P1,id:mp-762693} |
| RD_180962592677_000 | computation | Reference Data From Materials Project: {formula:CaLaHg2,spaceGroup:Fm-3m,id:mp-862846} |
| RD_180980898427_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pnam,id:mp-849533} |
| RD_180984365997_000 | computation | Reference Data From Materials Project: {formula:LuBPd3,spaceGroup:Pm-3m,id:mp-3105} |
| RD_180992204966_000 | computation | Reference Data From Materials Project: {formula:Li5Fe4(P2O7)4,spaceGroup:P1,id:mp-849560} |
| RD_181009551858_000 | computation | Reference Data From Materials Project: {formula:Mg2Si,spaceGroup:Fd-3m,id:mp-570657} |
| RD_181032449167_000 | computation | Reference Data From Materials Project: {formula:Li35(FeO4)8,spaceGroup:P1,id:mp-853186} |
| RD_181036324762_000 | computation | Reference Data From Materials Project: {formula:Li3V4O11F,spaceGroup:P1,id:mp-765601} |
| RD_181039899548_000 | computation | HN in AFLOW crystal prototype AB_oP32_53_2i_abegh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_181043804282_000 | computation | Reference Data From Materials Project: {formula:Ba3CaZrWO9,spaceGroup:P3m1,id:mp-736122} |
| RD_181047932995_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SnO8,spaceGroup:R3m,id:mp-773220} |
| RD_181049124692_000 | computation | Reference Data From Materials Project: {formula:Sr2YSbO6,spaceGroup:Fm-3m,id:mp-6110} |
| RD_181074709101_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:P6_322,id:mp-13154} |
| RD_181079222458_000 | computation | Reference Data From Materials Project: {formula:Fe6O11F,spaceGroup:C2mm,id:mp-778024} |
| RD_181083818293_000 | computation | Reference Data From Materials Project: {formula:LiCr(SO4)2,spaceGroup:P1,id:mp-776761} |
| RD_181085020860_000 | computation | Reference Data From Materials Project: {formula:LaAl3,spaceGroup:P6_3/mmc,id:mp-959} |
| RD_181115016797_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:P1,id:mp-763082} |
| RD_181122901225_000 | computation | Reference Data From Materials Project: {formula:MnSbRu2,spaceGroup:Fm-3m,id:mp-864957} |
| RD_181128254742_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-763935} |
| RD_181133771740_000 | computation | Reference Data From Materials Project: {formula:SrTa4O11,spaceGroup:P6_322,id:mp-541462} |
| RD_181140002837_000 | computation | Reference Data From Materials Project: {formula:Ta2Se17Br12,spaceGroup:P-1,id:mp-541758} |
| RD_181143277036_000 | computation | Reference Data From Materials Project: {formula:Ta21Te13,spaceGroup:P6mm,id:mp-680343} |
| RD_181148953220_000 | computation | Reference Data From Materials Project: {formula:Sc2AgAu,spaceGroup:Fm-3m,id:mp-862703} |
| RD_181158641732_000 | computation | Reference Data From Materials Project: {formula:HoAl2Ni,spaceGroup:Cmcm,id:mp-16503} |
| RD_181166616615_000 | computation | Reference Data From Materials Project: {formula:Pr2PbSe4,spaceGroup:I-42d,id:mp-675146} |
| RD_181167929355_000 | computation | Reference Data From Materials Project: {formula:Ba3NiSb2O9,spaceGroup:P6_3mc,id:mp-19691} |
| RD_181187411854_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_564938684256_000 and ClusterEnergyAndForces_6atom_Si__TE_564938684256_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_181191369164_000 | computation | Reference Data From Materials Project: {formula:PNF2,spaceGroup:Cmc2_1,id:mp-560008} |
| RD_181191989643_000 | computation | Reference Data From Materials Project: {formula:Li2ZnCl4,spaceGroup:Fd-3m,id:mp-22961} |
| RD_181209268714_000 | computation | Reference Data From Materials Project: {formula:TaMnRu2,spaceGroup:Fm-3m,id:mp-867811} |
| RD_181219069791_000 | computation | Reference Data From Materials Project: {formula:NaNb3O8,spaceGroup:Imcb,id:mp-14531} |
| RD_181223647383_000 | computation | Reference Data From Materials Project: {formula:Na2CrCoF7,spaceGroup:C2/c,id:mp-565368} |
| RD_181230324483_000 | computation | Reference Data From Materials Project: {formula:CsSnI3,spaceGroup:Pm-3m,id:mp-614013} |
| RD_181242178110_000 | computation | Reference Data From Materials Project: {formula:ScSi2Rh,spaceGroup:Pmnb,id:mp-22307} |
| RD_181248280751_000 | computation | Reference Data From Materials Project: {formula:GaTeI7,spaceGroup:Pc,id:mp-29541} |
| RD_181254527757_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_181255020895_000 | computation | Reference Data From Materials Project: {formula:Sn(HgSe2)2,spaceGroup:I-4,id:mp-10955} |
| RD_181257948035_000 | computation | Reference Data From Materials Project: {formula:PuRu,spaceGroup:Pm-3m,id:mp-11555} |
| RD_181263557258_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773783} |
| RD_181268942862_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Co3Sn3O16,spaceGroup:Cm,id:mp-775717} |
| RD_181278611548_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:Fm-3m,id:mp-23231} |
| RD_181279102313_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-3m1,id:mp-10228} |
| RD_181281071474_000 | computation | Reference Data From Materials Project: {formula:Bi2BO5,spaceGroup:Cmc2_1,id:mp-754692} |
| RD_181284812988_000 | computation | Reference Data From Materials Project: {formula:Na4NpO5,spaceGroup:I4/m,id:mp-754019} |
| RD_181295683904_000 | computation | Reference Data From Materials Project: {formula:WSBr4,spaceGroup:P2_1/c,id:mp-561582} |
| RD_181315959993_000 | computation | Reference Data From Materials Project: {formula:V2Zn3O8,spaceGroup:Cmce,id:mp-19582} |
| RD_181319227979_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-781141} |
| RD_181324678144_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_181325010900_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:C2/m,id:mp-782656} |
| RD_181326319438_000 | computation | Reference Data From Materials Project: {formula:Rb2Li2SiO4,spaceGroup:P-1,id:mp-8449} |
| RD_181330383390_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:Fmmm,id:mp-600604} |
| RD_181330436729_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pn2_1a,id:mp-762880} |
| RD_181337401380_000 | computation | Reference Data From Materials Project: {formula:In2Au,spaceGroup:Fm-3m,id:mp-22154} |
| RD_181355442837_000 | computation | Reference Data From Materials Project: {formula:Cr2B,spaceGroup:Fddd,id:mp-569424} |
| RD_181356312586_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_181363025200_000 | computation | Reference Data From Materials Project: {formula:Mn2PO5,spaceGroup:P-1,id:mp-770532} |
| RD_181375607125_000 | computation | Reference Data From Materials Project: {formula:Ti2InC,spaceGroup:P6_3/mmc,id:mp-20315} |
| RD_181383390998_000 | computation | Reference Data From Materials Project: {formula:W(SO4)2,spaceGroup:Pbca,id:mp-853215} |
| RD_181391557411_000 | computation | Reference Data From Materials Project: {formula:TmCo3B2,spaceGroup:P6/mmm,id:mp-5714} |
| RD_181419321680_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3P9O28,spaceGroup:P-1,id:mp-868306} |
| RD_181429471274_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_181431222476_000 | computation | Reference Data From Materials Project: {formula:YbPrHg2,spaceGroup:Fm-3m,id:mp-865978} |
| RD_181458090856_000 | computation | Reference Data From Materials Project: {formula:Li2AgF3,spaceGroup:Pnam,id:mp-752793} |
| RD_181473280795_000 | computation | Reference Data From Materials Project: {formula:Na2CO5,spaceGroup:Cm,id:mp-675271} |
| RD_181493732387_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:Cc,id:mp-31638} |
| RD_181496133615_000 | computation | Reference Data From Materials Project: {formula:BaLiF3,spaceGroup:Pm-3m,id:mp-10250} |
| RD_181518711603_000 | computation | Reference Data From Materials Project: {formula:Sr5W3O14,spaceGroup:Cc,id:mp-779884} |
| RD_181519291059_000 | computation | Reference Data From Materials Project: {formula:Ti3Ga,spaceGroup:P6/mmm,id:mp-672250} |
| RD_181525720994_000 | computation | Reference Data From Materials Project: {formula:Tb2TeO2,spaceGroup:I4/mmm,id:mp-16036} |
| RD_181529643074_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-850233} |
| RD_181536621241_000 | computation | Reference Data From Materials Project: {formula:B2AsCl2,spaceGroup:P-1,id:mp-29028} |
| RD_181549464200_000 | computation | Reference Data From Materials Project: {formula:Sc3TaO7,spaceGroup:Cmme,id:mp-674341} |
| RD_181551111290_000 | computation | Reference Data From Materials Project: {formula:Eu2Mn2O7,spaceGroup:Fd-3m,id:mp-769834} |
| RD_181557588143_000 | computation | Reference Data From Materials Project: {formula:CsPbF3,spaceGroup:R3c,id:mp-20282} |
| RD_181558925116_000 | computation | Reference Data From Materials Project: {formula:LaNb7O12,spaceGroup:P2_1/c,id:mp-29183} |
| RD_181559967023_000 | computation | Reference Data From Materials Project: {formula:LaMgCd2,spaceGroup:Fm-3m,id:mp-867848} |
| RD_181579972795_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P1,id:mp-782725} |
| RD_181600348030_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P6_3,id:mp-559901} |
| RD_181604002252_000 | computation | Reference Data From Materials Project: {formula:Li11TiAs5,spaceGroup:Cm,id:mp-675818} |
| RD_181630282439_000 | computation | Reference Data From Materials Project: {formula:Gd2(FeB)7,spaceGroup:Pccn,id:mp-680207} |
| RD_181633842807_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3(CoO4)3,spaceGroup:P-1,id:mp-778656} |
| RD_181664282645_000 | computation | Reference Data From Materials Project: {formula:NdB2Rh2C,spaceGroup:I4/mmm,id:mp-569294} |
| RD_181679394608_000 | computation | Reference Data From Materials Project: {formula:LiAl2Rh,spaceGroup:Fm-3m,id:mp-30821} |
| RD_181688452285_000 | computation | Reference Data From Materials Project: {formula:Na3Ca(BO2)5,spaceGroup:P-1,id:mp-614628} |
| RD_181697773823_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Pna2_1,id:mp-765982} |
| RD_181707721866_000 | computation | Reference Data From Materials Project: {formula:ThSbRh,spaceGroup:F-43m,id:mp-10623} |
| RD_181715151500_000 | computation | Reference Data From Materials Project: {formula:K4Ni(NO2)6,spaceGroup:R-3,id:mp-567013} |
| RD_181747843754_000 | computation | Reference Data From Materials Project: {formula:Li4TiCrO6,spaceGroup:P1,id:mp-771215} |
| RD_181762713007_000 | computation | Reference Data From Materials Project: {formula:Na2Sn2O3,spaceGroup:I2_13,id:mp-761872} |
| RD_181763859752_000 | computation | Reference Data From Materials Project: {formula:CsCuCl3,spaceGroup:P6_3mc,id:mp-567366} |
| RD_181772354914_000 | computation | Reference Data From Materials Project: {formula:Fe2CuO4,spaceGroup:Cm,id:mp-705659} |
| RD_181777437291_000 | computation | Reference Data From Materials Project: {formula:CrSe,spaceGroup:P6_3/mmc,id:mp-2189} |
| RD_181781737586_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:R-3,id:mp-777459} |
| RD_181786418389_000 | computation | Reference Data From Materials Project: {formula:Mn8Zn14Ga27,spaceGroup:R-3,id:mp-580480} |
| RD_181791983535_000 | computation | Reference Data From Materials Project: {formula:BaReH9,spaceGroup:P6_3/mmc,id:mp-28911} |
| RD_181793861440_000 | computation | Reference Data From Materials Project: {formula:Ho5NiSb2,spaceGroup:Pcmn,id:mp-640383} |
| RD_181794880358_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_181797637907_000 | computation | Reference Data From Materials Project: {formula:Na3Ca3Zr2Si4(O5F)3,spaceGroup:P-1,id:mp-705559} |
| RD_181823700795_000 | computation | Reference Data From Materials Project: {formula:CuBiPbS3,spaceGroup:Pmcn,id:mp-624191} |
| RD_181825501617_000 | computation | Reference Data From Materials Project: {formula:TlBCl2,spaceGroup:F-43m,id:mp-631519} |
| RD_181838360446_000 | computation | Reference Data From Materials Project: {formula:K4Pt2(SO4)5,spaceGroup:P-1,id:mp-556254} |
| RD_181841733179_000 | computation | Reference Data From Materials Project: {formula:SnSb,spaceGroup:Fm-3m,id:mp-10635} |
| RD_181855734106_000 | computation | Reference Data From Materials Project: {formula:Na4Sc2Si4O13,spaceGroup:Pc2_1n,id:mp-555825} |
| RD_181870381493_000 | computation | Reference Data From Materials Project: {formula:Mg(C2N3)2,spaceGroup:Pnnm,id:mp-10553} |
| RD_181889570474_000 | computation | Reference Data From Materials Project: {formula:Na8FeO6,spaceGroup:Cc,id:mp-764501} |
| RD_181895388916_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CuO8,spaceGroup:P1,id:mp-774280} |
| RD_181910192649_000 | computation | Reference Data From Materials Project: {formula:Nd3PbC,spaceGroup:Pm-3m,id:mp-20808} |
| RD_181914174517_000 | computation | Reference Data From Materials Project: {formula:UCo5,spaceGroup:R-3m,id:mp-510322} |
| RD_181918233437_000 | computation | Reference Data From Materials Project: {formula:Li2AlVO4,spaceGroup:P2_1/c,id:mp-770360} |
| RD_181922240756_000 | computation | Reference Data From Materials Project: {formula:GePb3O5,spaceGroup:Cmm2,id:mp-562283} |
| RD_181928989616_000 | computation | Reference Data From Materials Project: {formula:Cs2PbO2,spaceGroup:P-1,id:mp-562263} |
| RD_181950266766_000 | computation | Reference Data From Materials Project: {formula:La10C4I15,spaceGroup:P-1,id:mp-567775} |
| RD_181955745293_000 | computation | Reference Data From Materials Project: {formula:PrNiSn,spaceGroup:P-62m,id:mp-22376} |
| RD_181980355691_000 | computation | PtV 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_182005623841_000 | computation | Reference Data From Materials Project: {formula:CeN,spaceGroup:Fm-3m,id:mp-2493} |
| RD_182008246127_000 | computation | Reference Data From Materials Project: {formula:Co(CO)4,spaceGroup:P2_1/m,id:mp-609229} |
| RD_182047999150_000 | computation | Reference Data From Materials Project: {formula:Na2H6PtO6,spaceGroup:P-3,id:mp-632760} |
| RD_182052165690_000 | computation | Reference Data From Materials Project: {formula:CuS,spaceGroup:P6_3/mmc,id:mp-850121} |
| RD_182082034440_000 | computation | Reference Data From Materials Project: {formula:MnP2,spaceGroup:Pnnm,id:mp-754064} |
| RD_182087448020_000 | computation | Reference Data From Materials Project: {formula:MnTcOs,spaceGroup:F-43m,id:mp-631280} |
| RD_182088095872_000 | computation | Reference Data From Materials Project: {formula:HfBe2,spaceGroup:P6/mmm,id:mp-2553} |
| RD_182099010395_000 | computation | Reference Data From Materials Project: {formula:Rb2FeC5N6O,spaceGroup:P2_12_12_1,id:mp-622613} |
| RD_182100789613_000 | computation | Reference Data From Materials Project: {formula:Pm2LiGa,spaceGroup:Fm-3m,id:mp-861947} |
| RD_182131884465_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:P3m1,id:mp-706250} |
| RD_182136919200_000 | computation | SZn in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_182136992671_000 | computation | Reference Data From Materials Project: {formula:Lu6UO12,spaceGroup:R-3,id:mp-20402} |
| RD_182139965163_000 | computation | Reference Data From Materials Project: {formula:Lu4V4O13,spaceGroup:F-43m,id:mp-691150} |
| RD_182151848875_000 | computation | Reference Data From Materials Project: {formula:ErBi2IO4,spaceGroup:P4/mmm,id:mp-551250} |
| RD_182165005557_000 | computation | Reference Data From Materials Project: {formula:TlV3(CrS4)2,spaceGroup:C2/m,id:mp-554140} |
| RD_182184939170_000 | computation | Reference Data From Materials Project: {formula:Ce(AlGe)2,spaceGroup:P-3m1,id:mp-7101} |
| RD_182186070488_000 | computation | Reference Data From Materials Project: {formula:Mn2InCo,spaceGroup:F-43m,id:mp-22276} |
| RD_182196454083_000 | computation | Reference Data From Materials Project: {formula:LiFePH2O5,spaceGroup:Pna2_1,id:mp-780903} |
| RD_182217278449_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-850750} |
| RD_182248111698_000 | computation | Reference Data From Materials Project: {formula:YBRh3,spaceGroup:Pm-3m,id:mp-29725} |
| RD_182251103466_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3(NiO8)2,spaceGroup:Cm,id:mp-761445} |
| RD_182266119517_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-766629} |
| RD_182270411938_000 | computation | Reference Data From Materials Project: {formula:Ti3Ni3O,spaceGroup:Fd-3m,id:mp-540853} |
| RD_182273585110_000 | computation | Reference Data From Materials Project: {formula:CsNiF3,spaceGroup:P6_3/mmc,id:mp-611608} |
| RD_182314768914_000 | computation | NTi 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_182316618384_000 | computation | Reference Data From Materials Project: {formula:Hg4OF6,spaceGroup:P6_3mc,id:mp-31132} |
| RD_182328045403_000 | computation | Reference Data From Materials Project: {formula:Pr2Fe14B,spaceGroup:P4_2/mnm,id:mp-569428} |
| RD_182334103372_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-683952} |
| RD_182354852176_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_669921510232_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_669921510232_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_182361968174_000 | computation | Reference Data From Materials Project: {formula:Er2S3,spaceGroup:P2_1/m,id:mp-2234} |
| RD_182364656702_000 | computation | Reference Data From Materials Project: {formula:Rb2MnF5,spaceGroup:P4/mmm,id:mp-555014} |
| RD_182364795510_000 | computation | Reference Data From Materials Project: {formula:Ca10P6SeO24,spaceGroup:P-3,id:mp-17516} |
| RD_182388405991_000 | computation | Reference Data From Materials Project: {formula:InP3,spaceGroup:R-3m,id:mp-20050} |
| RD_182400948467_000 | computation | Reference Data From Materials Project: {formula:LiMgCr3(SO4)6,spaceGroup:P1,id:mp-769554} |
| RD_182403911923_000 | computation | Reference Data From Materials Project: {formula:Li4V2Ni3Sn3O16,spaceGroup:Cm,id:mp-776852} |
| RD_182404451375_000 | computation | Reference Data From Materials Project: {formula:Cd(HO)2,spaceGroup:C2,id:mp-625565} |
| RD_182417626634_000 | computation | Si in AFLOW crystal prototype A_oF16_69_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_182419691523_000 | computation | Reference Data From Materials Project: {formula:Li5V18O44,spaceGroup:Pm,id:mp-773728} |
| RD_182423428955_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:P-1,id:mp-767340} |
| RD_182443606550_000 | computation | Reference Data From Materials Project: {formula:Na5GdO4,spaceGroup:Pbca,id:mp-779773} |
| RD_182479993884_000 | computation | Reference Data From Materials Project: {formula:EuC10,spaceGroup:Im3,id:mp-581000} |
| RD_182482455304_000 | computation | Reference Data From Materials Project: {formula:H4SO5,spaceGroup:Pc,id:mp-626448} |
| RD_182485474153_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_182498753459_000 | computation | Reference Data From Materials Project: {formula:GaSe2,spaceGroup:I-43m,id:mp-680721} |
| RD_182546270969_000 | computation | Reference Data From Materials Project: {formula:Li2NbCo3O8,spaceGroup:P4_332,id:mp-762054} |
| RD_182552436498_000 | computation | Reference Data From Materials Project: {formula:Sc7Cl12,spaceGroup:R-3,id:mp-23186} |
| RD_182591964348_000 | computation | Reference Data From Materials Project: {formula:Al2(SeO4)3,spaceGroup:Pbcn,id:mp-780398} |
| RD_182593493866_000 | computation | Reference Data From Materials Project: {formula:KEr3F10,spaceGroup:Fm-3m,id:mp-18451} |
| RD_182602190771_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)3,spaceGroup:P-6c2,id:mp-31669} |
| RD_182611116323_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:Pnma,id:mp-25643} |
| RD_182612109789_000 | computation | Reference Data From Materials Project: {formula:Li3VFe3O8,spaceGroup:P6_3mc,id:mp-763971} |
| RD_182613855999_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:P-1,id:mp-765319} |
| RD_182618340670_000 | computation | Reference Data From Materials Project: {formula:Nb2F5,spaceGroup:Im-3m,id:mp-466} |
| RD_182626799261_000 | computation | Reference Data From Materials Project: {formula:Fe2RhS4,spaceGroup:Imcm,id:mp-673875} |
| RD_182635863067_000 | computation | Reference Data From Materials Project: {formula:Ba3ErMn2O9,spaceGroup:P6_3/mmc,id:mp-566430} |
| RD_182657643520_000 | computation | Reference Data From Materials Project: {formula:Li3V3(CoO6)2,spaceGroup:P2_1/c,id:mp-776910} |
| RD_182661668526_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-762033} |
| RD_182668732845_000 | computation | Reference Data From Materials Project: {formula:K2MgH8(SO6)2,spaceGroup:P2_1/c,id:mp-24742} |
| RD_182674008242_000 | computation | Reference Data From Materials Project: {formula:HfPbS3,spaceGroup:Pmnb,id:mp-22147} |
| RD_182684639384_000 | computation | AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing 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_182687604218_000 | computation | Reference Data From Materials Project: {formula:PmCaRh2,spaceGroup:Fm-3m,id:mp-862885} |
| RD_182691056921_000 | computation | Reference Data From Materials Project: {formula:LiLaTiO4,spaceGroup:P4/nmm,id:mp-6521} |
| RD_182717835244_000 | computation | Br 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_182719170943_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_182719778526_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)5,spaceGroup:P2_1/c,id:mp-26652} |
| RD_182727032874_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P2_1,id:mp-765385} |
| RD_182731611460_000 | computation | Reference Data From Materials Project: {formula:Pu2O3,spaceGroup:Pn-3m,id:mp-33216} |
| RD_182732055149_000 | computation | Reference Data From Materials Project: {formula:NbVO4,spaceGroup:I-4m2,id:mp-780811} |
| RD_182769548259_000 | computation | Reference Data From Materials Project: {formula:Li2NdTl,spaceGroup:Fm-3m,id:mp-866179} |
| RD_182775557292_000 | computation | Reference Data From Materials Project: {formula:Li2NdIn,spaceGroup:Fm-3m,id:mp-866181} |
| RD_182778992717_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626435} |
| RD_182801537124_000 | computation | Reference Data From Materials Project: {formula:Ho3SnC,spaceGroup:Pm-3m,id:mp-7114} |
| RD_182812236994_000 | computation | Reference Data From Materials Project: {formula:Nd2NiO4,spaceGroup:Ccme,id:mp-18737} |
| RD_182821730330_000 | computation | Reference Data From Materials Project: {formula:K3(FeO2)2,spaceGroup:Fddd,id:mp-18865} |
| RD_182827262221_000 | computation | Reference Data From Materials Project: {formula:K2MoO8,spaceGroup:R-3c,id:mp-565371} |
| RD_182828975164_000 | computation | Reference Data From Materials Project: {formula:BaNbS3,spaceGroup:P6_3/mmc,id:mp-35143} |
| RD_182850692340_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764617} |
| RD_182854187289_000 | computation | Reference Data From Materials Project: {formula:TlNO3,spaceGroup:P3_1,id:mp-557704} |
| RD_182877077252_000 | computation | Reference Data From Materials Project: {formula:KRb2MoF6,spaceGroup:Fm-3m,id:mp-554168} |
| RD_182879968439_000 | computation | Reference Data From Materials Project: {formula:Mn2Nb,spaceGroup:P6_3/mmc,id:mp-12659} |
| RD_182893187441_000 | computation | Reference Data From Materials Project: {formula:Ca5Pb3,spaceGroup:P6_3mc,id:mp-574272} |
| RD_182905004529_000 | computation | Reference Data From Materials Project: {formula:LiAlAg2,spaceGroup:Fm-3m,id:mp-11947} |
| RD_182932693631_000 | computation | Reference Data From Materials Project: {formula:TiFeO3,spaceGroup:Cmcm,id:mp-19074} |
| RD_182961772062_000 | computation | Reference Data From Materials Project: {formula:SbP3C(NCl5)3,spaceGroup:P-1,id:mp-648363} |
| RD_182965553230_000 | computation | Reference Data From Materials Project: {formula:Cu6AgBi12PbS22,spaceGroup:P2_1/m,id:mp-651706} |
| RD_182965609469_000 | computation | Reference Data From Materials Project: {formula:Dy,spaceGroup:P6_3/mmc,id:mp-88} |
| RD_182966918822_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P1,id:mp-774097} |
| RD_182969293885_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P1,id:mp-764704} |
| RD_182970929208_000 | computation | Reference Data From Materials Project: {formula:Hf,spaceGroup:P6_3/mmc,id:mp-103} |
| RD_182980216145_000 | computation | Reference Data From Materials Project: {formula:ScTaRu2,spaceGroup:Fm-3m,id:mp-867897} |
| RD_182986062656_000 | computation | Reference Data From Materials Project: {formula:SnH6Cl4O3,spaceGroup:P2_1/c,id:mp-705479} |
| RD_183006278760_000 | computation | Reference Data From Materials Project: {formula:BeFe2Si,spaceGroup:Fm-3m,id:mp-862669} |
| RD_183023713486_000 | computation | Reference Data From Materials Project: {formula:K(MoS)3,spaceGroup:P6_3/m,id:mp-8116} |
| RD_183033386958_000 | computation | Reference Data From Materials Project: {formula:HoInCu2,spaceGroup:Fm-3m,id:mp-30586} |
| RD_183048639974_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:P6_3/mmc,id:mp-13148} |
| RD_183052561308_000 | computation | Reference Data From Materials Project: {formula:Re2SnC10(ClO5)2,spaceGroup:P2_1/c,id:mp-652791} |
| RD_183072816504_000 | computation | Reference Data From Materials Project: {formula:K3NbSe4,spaceGroup:Pnam,id:mp-17283} |
| RD_183075342594_000 | computation | Reference Data From Materials Project: {formula:H18Se3(NO3)4,spaceGroup:P-1,id:mp-708038} |
| RD_183075456082_000 | computation | Reference Data From Materials Project: {formula:GaH12C4NCl3,spaceGroup:Pa3,id:mp-600257} |
| RD_183088239624_000 | computation | Reference Data From Materials Project: {formula:SrLaMnCoO6,spaceGroup:F-43m,id:mp-40761} |
| RD_183093901255_000 | computation | Reference Data From Materials Project: {formula:Li2NdPCO7,spaceGroup:P2_1/m,id:mp-753626} |
| RD_183110976183_000 | computation | Reference Data From Materials Project: {formula:PBr2N,spaceGroup:P4_2/n,id:mp-570315} |
| RD_183144283212_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_183154804624_000 | computation | Reference Data From Materials Project: {formula:Te2Pd,spaceGroup:P-3m1,id:mp-782} |
| RD_183155172907_000 | computation | Reference Data From Materials Project: {formula:Sr2TmNbO6,spaceGroup:P2nn,id:mp-557387} |
| RD_183158354005_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_183158774855_000 | computation | Reference Data From Materials Project: {formula:CuPO4,spaceGroup:Pnma,id:mp-753519} |
| RD_183182786100_000 | computation | Reference Data From Materials Project: {formula:Zr2H12(N2O7)5,spaceGroup:P-3c1,id:mp-559369} |
| RD_183200761528_000 | computation | Reference Data From Materials Project: {formula:Cu4GeS4,spaceGroup:P2_1/c,id:mp-565590} |
| RD_183215641352_000 | computation | Reference Data From Materials Project: {formula:Na2MoO4,spaceGroup:Fd-3m,id:mp-18852} |
| RD_183220590596_000 | computation | Reference Data From Materials Project: {formula:Er(SiOs)2,spaceGroup:I4/mmm,id:mp-3958} |
| RD_183221186585_000 | computation | Reference Data From Materials Project: {formula:NaSn,spaceGroup:I4_1/acd,id:mp-11051} |
| RD_183223140035_000 | computation | Reference Data From Materials Project: {formula:YbGePd,spaceGroup:Im2m,id:mp-568724} |
| RD_183273443679_000 | computation | Reference Data From Materials Project: {formula:Li2ZnSn3O8,spaceGroup:Ccm2_1,id:mp-555965} |
| RD_183279034012_000 | computation | Reference Data From Materials Project: {formula:KMgIn(MoO4)3,spaceGroup:C2,id:mp-698655} |
| RD_183291235127_000 | computation | Reference Data From Materials Project: {formula:AlCrCo2,spaceGroup:Fm-3m,id:mp-10883} |
| RD_183297680861_000 | computation | Reference Data From Materials Project: {formula:TbIn5Rh,spaceGroup:P4/mmm,id:mp-20635} |
| RD_183323235019_000 | computation | Reference Data From Materials Project: {formula:HoMgRh2,spaceGroup:Fm-3m,id:mp-864744} |