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 |
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RD_818947327342_000 | computation | Reference Data From Materials Project: {formula:TlCoCl3,spaceGroup:P6_3/mmc,id:mp-569753} |
RD_818958385791_000 | computation | Reference Data From Materials Project: {formula:TbBaO3,spaceGroup:Pm-3m,id:mp-2929} |
RD_818972532143_000 | computation | Reference Data From Materials Project: {formula:U3Cu2Se7,spaceGroup:P6_3,id:mp-541587} |
RD_818989888157_000 | computation | Reference Data From Materials Project: {formula:LiTi4O8,spaceGroup:Pm,id:mp-756035} |
RD_819000996387_000 | computation | Reference Data From Materials Project: {formula:TiS2,spaceGroup:P-3m1,id:mp-2156} |
RD_819005601478_000 | computation | Reference Data From Materials Project: {formula:Fe8O9,spaceGroup:P1,id:mp-705588} |
RD_819042631168_000 | computation | Reference Data From Materials Project: {formula:Ba2Na2O3,spaceGroup:P4_32_12,id:mp-752395} |
RD_819046058059_000 | computation | Reference Data From Materials Project: {formula:LiFe4P7O24,spaceGroup:P-1,id:mp-697800} |
RD_819078317877_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Cmme,id:mp-624889} |
RD_819109393664_000 | computation | Reference Data From Materials Project: {formula:K6Se2O9,spaceGroup:P4_12_12,id:mp-559613} |
RD_819111044103_000 | computation | Reference Data From Materials Project: {formula:Fe10O9F11,spaceGroup:C2,id:mp-781179} |
RD_819127788727_000 | computation | Reference Data From Materials Project: {formula:Pb13(Cl3O5)2,spaceGroup:C2/c,id:mp-561236} |
RD_819128686600_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_422,id:mp-560151} |
RD_819138607937_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:F-43m,id:mp-2624} |
RD_819139471307_000 | computation | Reference Data From Materials Project: {formula:Li3Sb(PO4)2,spaceGroup:R3,id:mp-759416} |
RD_819139913139_000 | computation | Reference Data From Materials Project: {formula:MnPSe3,spaceGroup:R-3,id:mp-8695} |
RD_819141166655_000 | computation | Reference Data From Materials Project: {formula:Li7VN4,spaceGroup:P4_2/nmc,id:mp-582259} |
RD_819143938673_000 | computation | Reference Data From Materials Project: {formula:Na2GeF6,spaceGroup:P-3m1,id:mp-17438} |
RD_819161695108_000 | computation | Reference Data From Materials Project: {formula:MnH4(ClO)2,spaceGroup:C2/m,id:mp-540676} |
RD_819177680421_000 | computation | Reference Data From Materials Project: {formula:Ge11N11O5,spaceGroup:R3m,id:mp-754512} |
RD_819182120559_000 | computation | Reference Data From Materials Project: {formula:MnSn2,spaceGroup:I4/mcm,id:mp-20086} |
RD_819184336147_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(AsO4)3,spaceGroup:Ia-3d,id:mp-779404} |
RD_819190431596_000 | computation | Te in AFLOW crystal prototype A_hP3_152_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_819205880341_000 | computation | Reference Data From Materials Project: {formula:La3InC,spaceGroup:Pm-3m,id:mp-29056} |
RD_819230644234_000 | computation | Reference Data From Materials Project: {formula:TaSi2PH18C6(NCl3)2,spaceGroup:P2_1/c,id:mp-568259} |
RD_819242060154_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(NiO3)2,spaceGroup:C2/m,id:mp-762559} |
RD_819277108245_000 | computation | Reference Data From Materials Project: {formula:Pu2O3,spaceGroup:P-3m1,id:mp-21423} |
RD_819302067048_000 | computation | Co 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_819305147281_000 | computation | Reference Data From Materials Project: {formula:Cr3S4,spaceGroup:P2_1/m,id:mp-849071} |
RD_819308160406_000 | computation | Reference Data From Materials Project: {formula:Sr2YNbO6,spaceGroup:P2_1/c,id:mp-6019} |
RD_819322376502_000 | computation | Reference Data From Materials Project: {formula:Tl2CuAsO4,spaceGroup:P2_1/c,id:mp-558338} |
RD_819324222946_000 | computation | Reference Data From Materials Project: {formula:K2Ti2O5,spaceGroup:C2/m,id:mp-28075} |
RD_819330599425_000 | computation | Reference Data From Materials Project: {formula:LiHo2Pt,spaceGroup:Fm-3m,id:mp-867267} |
RD_819332180424_000 | computation | Reference Data From Materials Project: {formula:PbICl,spaceGroup:Pmnb,id:mp-23053} |
RD_819341763303_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_356227955015_000 and ClusterEnergyAndForces_4atom_Si__TE_356227955015_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_819348204555_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-776225} |
RD_819360737789_000 | computation | Reference Data From Materials Project: {formula:Mg2Al5Cu6,spaceGroup:Pm3,id:mp-30178} |
RD_819367394984_000 | computation | Reference Data From Materials Project: {formula:Ho2NiGe6,spaceGroup:C2mm,id:mp-12987} |
RD_819385687864_000 | computation | Reference Data From Materials Project: {formula:Al2ZnO4,spaceGroup:Fd-3m,id:mp-2908} |
RD_819394301345_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO16,spaceGroup:I-43m,id:mp-14150} |
RD_819405937243_000 | computation | Reference Data From Materials Project: {formula:CdP2,spaceGroup:P2_1cn,id:mp-402} |
RD_819419184916_000 | computation | Reference Data From Materials Project: {formula:SrLa4TiCr4O15,spaceGroup:P1,id:mp-743902} |
RD_819419781188_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnN12,spaceGroup:Pc2_1b,id:mp-579919} |
RD_819425813014_000 | computation | Reference Data From Materials Project: {formula:Li3TiCo3O8,spaceGroup:R-3m,id:mp-768051} |
RD_819430761323_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)4,spaceGroup:P1,id:mp-761867} |
RD_819475184038_000 | computation | Reference Data From Materials Project: {formula:ZnH12C2S2(N3O4)2,spaceGroup:I-42d,id:mp-696851} |
RD_819507786408_000 | computation | Reference Data From Materials Project: {formula:Na2In,spaceGroup:C222_1,id:mp-31430} |
RD_819510993882_000 | computation | Reference Data From Materials Project: {formula:Li5CuF6,spaceGroup:C2/m,id:mp-758720} |
RD_819522464998_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(PO4)3,spaceGroup:C2/c,id:mp-776769} |
RD_819528800126_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P1,id:mp-767966} |
RD_819536136214_000 | computation | Reference Data From Materials Project: {formula:SnH12Pt(N2Cl3)2,spaceGroup:Cmce,id:mp-707441} |
RD_819552899419_000 | computation | Reference Data From Materials Project: {formula:Li7V4O11F,spaceGroup:P1,id:mp-764725} |
RD_819558843711_000 | computation | Reference Data From Materials Project: {formula:V2O3F2,spaceGroup:P-1,id:mp-764275} |
RD_819572683818_000 | computation | Hg in AFLOW crystal prototype A_hP3_191_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_819573402119_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)2,spaceGroup:Pbca,id:mp-775457} |
RD_819578685363_000 | computation | Reference Data From Materials Project: {formula:LaCdAu2,spaceGroup:Fm-3m,id:mp-862743} |
RD_819601556468_000 | computation | Reference Data From Materials Project: {formula:Li4Co3CuO8,spaceGroup:R-3m,id:mp-768017} |
RD_819604828776_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2SnO6,spaceGroup:Cmce,id:mp-771808} |
RD_819616770464_000 | computation | Reference Data From Materials Project: {formula:DyRh5,spaceGroup:P6/mmm,id:mp-30620} |
RD_819623000311_000 | computation | Reference Data From Materials Project: {formula:Na5LaO4,spaceGroup:Pmmn,id:mp-779593} |
RD_819651693189_000 | computation | Reference Data From Materials Project: {formula:Ba2CdReO6,spaceGroup:Fm-3m,id:mp-551702} |
RD_819668512569_000 | computation | Reference Data From Materials Project: {formula:Co3C2(SeO5)2,spaceGroup:C2/m,id:mp-559479} |
RD_819669586300_000 | computation | Reference Data From Materials Project: {formula:SbSCl9,spaceGroup:C2/m,id:mp-557809} |
RD_819669798161_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:P6_3mc,id:mp-776170} |
RD_819682442659_000 | computation | Reference Data From Materials Project: {formula:LiY3WO8,spaceGroup:P2,id:mp-773224} |
RD_819692807577_000 | computation | Reference Data From Materials Project: {formula:NpAsS,spaceGroup:P4/nmm,id:mp-15691} |
RD_819700218097_000 | computation | Reference Data From Materials Project: {formula:Ba4SiAs4,spaceGroup:P-43n,id:mp-14001} |
RD_819704449779_000 | computation | Reference Data From Materials Project: {formula:LiV(PO4)2,spaceGroup:P2_1/c,id:mp-767789} |
RD_819748646122_000 | computation | Reference Data From Materials Project: {formula:Na4SiO4,spaceGroup:P-1,id:mp-7500} |
RD_819776143307_000 | computation | Reference Data From Materials Project: {formula:P4S7,spaceGroup:P2_1/c,id:mp-2650} |
RD_819832664713_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_819838955435_000 | computation | AlFe 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_819853419583_000 | computation | Reference Data From Materials Project: {formula:Na3Ce(PO4)2,spaceGroup:Pbc2_1,id:mp-556334} |
RD_819854224674_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Pm,id:mp-780297} |
RD_819858081750_000 | computation | Reference Data From Materials Project: {formula:Ti2O3,spaceGroup:P2_1/m,id:mp-776456} |
RD_819862687635_000 | computation | Reference Data From Materials Project: {formula:Dy5B2C5,spaceGroup:P4/ncc,id:mp-18628} |
RD_819864616423_000 | computation | Reference Data From Materials Project: {formula:LiBi2(PO4)3,spaceGroup:P2_1/c,id:mp-585241} |
RD_819871810544_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:P1,id:mp-763515} |
RD_819874134586_000 | computation | Reference Data From Materials Project: {formula:Bi12Ir12O41,spaceGroup:P3m1,id:mp-685339} |
RD_819887603462_000 | computation | Reference Data From Materials Project: {formula:Sr2SnSe3F2,spaceGroup:Pbnm,id:mp-17057} |
RD_819897221811_000 | computation | Reference Data From Materials Project: {formula:Li3V2P5O18,spaceGroup:P-1,id:mp-697772} |
RD_819910661270_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-779832} |
RD_819915396693_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
RD_819928760286_000 | computation | Reference Data From Materials Project: {formula:Mn3GaN,spaceGroup:Pm-3m,id:mp-627439} |
RD_819938331889_000 | computation | Reference Data From Materials Project: {formula:Tl4S3,spaceGroup:P2_1/c,id:mp-2753} |
RD_819950783096_000 | computation | Reference Data From Materials Project: {formula:SrAlH5,spaceGroup:P2_12_12_1,id:mp-568450} |
RD_819997586197_000 | computation | OSi 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_819999058622_000 | computation | Reference Data From Materials Project: {formula:NaBi2Sb3O11,spaceGroup:Pn3,id:mp-556287} |
RD_820005470825_000 | computation | Reference Data From Materials Project: {formula:CsLi2(HO)3,spaceGroup:P2_1/m,id:mp-697181} |
RD_820029450798_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_3/mmc,id:mp-559928} |
RD_820056041991_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:R3m,id:mp-694863} |
RD_820074548096_000 | computation | Reference Data From Materials Project: {formula:HPd,spaceGroup:Fm-3m,id:mp-24289} |
RD_820083833572_000 | computation | Reference Data From Materials Project: {formula:Pr3MoO7,spaceGroup:P2_12_12_1,id:mp-510013} |
RD_820090794021_000 | computation | CTi in AFLOW crystal prototype A5B8_hR13_166_abd_ch (metal-carbide; C5Ti8, ICSD #20822). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_820105840988_000 | computation | Reference Data From Materials Project: {formula:Sm2(MoO4)3,spaceGroup:C2/c,id:mp-646397} |
RD_820105899486_000 | computation | Reference Data From Materials Project: {formula:NaVO3,spaceGroup:C2/c,id:mp-19083} |
RD_820117760941_000 | computation | Reference Data From Materials Project: {formula:Nb2Sb,spaceGroup:P1,id:mp-673700} |
RD_820124227831_000 | computation | Reference Data From Materials Project: {formula:Mn4SiO7,spaceGroup:P6_3,id:mp-19591} |
RD_820129089764_000 | computation | Reference Data From Materials Project: {formula:TmIr2,spaceGroup:Fd-3m,id:mp-30743} |
RD_820130256521_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:P-62m,id:mp-1279} |
RD_820139165831_000 | computation | Reference Data From Materials Project: {formula:Rb2Te,spaceGroup:Pmnb,id:mp-1397} |
RD_820140980350_000 | computation | Reference Data From Materials Project: {formula:Li7Pb2,spaceGroup:P-3m1,id:mp-30761} |
RD_820150238415_000 | computation | Reference Data From Materials Project: {formula:BaCuO2,spaceGroup:P4/mmm,id:mp-752398} |
RD_820163126994_000 | computation | Reference Data From Materials Project: {formula:SbH12C2N6F5,spaceGroup:C2/m,id:mp-697558} |
RD_820179592094_000 | computation | Reference Data From Materials Project: {formula:YbBa2SbO6,spaceGroup:Fm-3m,id:mp-14294} |
RD_820200696377_000 | computation | Reference Data From Materials Project: {formula:MnCoSb,spaceGroup:Fm-3m,id:mp-570203} |
RD_820220080435_000 | computation | Reference Data From Materials Project: {formula:Ti6O11,spaceGroup:C2/m,id:mp-559964} |
RD_820279958075_000 | computation | Reference Data From Materials Project: {formula:Na7SbO6,spaceGroup:R3,id:mp-760311} |
RD_820287510196_000 | computation | Reference Data From Materials Project: {formula:YMgRh2,spaceGroup:Fm-3m,id:mp-866165} |
RD_820294368192_000 | computation | Reference Data From Materials Project: {formula:PrBRh3,spaceGroup:Pm-3m,id:mp-5200} |
RD_820297729495_000 | computation | Reference Data From Materials Project: {formula:CsFeCl3,spaceGroup:P6_3/mmc,id:mp-29400} |
RD_820300015395_000 | computation | Reference Data From Materials Project: {formula:TiCoAs,spaceGroup:F-43m,id:mp-961700} |
RD_820330490628_000 | computation | Reference Data From Materials Project: {formula:V3Sb2,spaceGroup:R-3m,id:mp-29617} |
RD_820341178580_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_820349041604_000 | computation | Reference Data From Materials Project: {formula:Li6VCrP2(CO7)2,spaceGroup:Pm,id:mp-767288} |
RD_820356594001_000 | computation | Reference Data From Materials Project: {formula:YbNiGe2,spaceGroup:Immm,id:mp-573267} |
RD_820362916629_000 | computation | Reference Data From Materials Project: {formula:Ba3BAsO3,spaceGroup:P6_3/mmc,id:mp-9793} |
RD_820376069356_000 | computation | Reference Data From Materials Project: {formula:UCd3O6,spaceGroup:P2_1/c,id:mp-754725} |
RD_820388972881_000 | computation | Reference Data From Materials Project: {formula:Ti(PCl6)4,spaceGroup:Pmc2_1,id:mp-685813} |
RD_820398902112_000 | computation | Reference Data From Materials Project: {formula:Sc2AlOs,spaceGroup:Fm-3m,id:mp-862486} |
RD_820400163406_000 | computation | Reference Data From Materials Project: {formula:Li2VO2,spaceGroup:P-3m1,id:mp-774411} |
RD_820419684772_000 | computation | Reference Data From Materials Project: {formula:AsPCl3OF5,spaceGroup:P2_1/c,id:mp-557360} |
RD_820429679971_000 | computation | Reference Data From Materials Project: {formula:P2W2O11,spaceGroup:Pmcn,id:mp-19522} |
RD_820431744189_000 | computation | Reference Data From Materials Project: {formula:Li2HgPd,spaceGroup:Fm-3m,id:mp-865731} |
RD_820442290943_000 | computation | Reference Data From Materials Project: {formula:Tm2MgGe2,spaceGroup:P4/mbm,id:mp-865403} |
RD_820468091791_000 | computation | Reference Data From Materials Project: {formula:KPuCO5,spaceGroup:P6_3/mmc,id:mp-561433} |
RD_820506583500_000 | computation | Reference Data From Materials Project: {formula:NaCuPO4,spaceGroup:P2_12_12_1,id:mp-581303} |
RD_820508613053_000 | computation | Reference Data From Materials Project: {formula:AcMg,spaceGroup:Pm-3m,id:mp-866286} |
RD_820518349537_000 | computation | Reference Data From Materials Project: {formula:Al13(CrSi)4,spaceGroup:F-43m,id:mp-505572} |
RD_820535298335_000 | computation | Reference Data From Materials Project: {formula:MgSnAu,spaceGroup:F-43m,id:mp-5549} |
RD_820536977674_000 | computation | Reference Data From Materials Project: {formula:Al2IrRh,spaceGroup:Fm-3m,id:mp-862694} |
RD_820556646167_000 | computation | Reference Data From Materials Project: {formula:Na2Sn(HO)6,spaceGroup:R-3,id:mp-643788} |
RD_820598105961_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:Pc,id:mp-768086} |
RD_820600176646_000 | computation | Reference Data From Materials Project: {formula:Ca2PdAu,spaceGroup:Fm-3m,id:mp-863744} |
RD_820602192701_000 | computation | Reference Data From Materials Project: {formula:LiAg2F4,spaceGroup:Pnma,id:mp-752878} |
RD_820629539579_000 | computation | Reference Data From Materials Project: {formula:ZrMnP,spaceGroup:Pmnb,id:mp-20147} |
RD_820672288124_000 | computation | Reference Data From Materials Project: {formula:K2YNb5O15,spaceGroup:Cmmm,id:mp-558325} |
RD_820688609589_000 | computation | Reference Data From Materials Project: {formula:SrF2,spaceGroup:Fm-3m,id:mp-981} |
RD_820702814749_000 | computation | Reference Data From Materials Project: {formula:CuSb2(XeF8)2,spaceGroup:P2_1/c,id:mp-606617} |
RD_820707317945_000 | computation | Reference Data From Materials Project: {formula:Sm4Au2O9,spaceGroup:Pbna,id:mp-16160} |
RD_820715417429_000 | computation | Reference Data From Materials Project: {formula:MnCuSb,spaceGroup:F-43m,id:mp-5866} |
RD_820720002420_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-868340} |
RD_820741171811_000 | computation | Reference Data From Materials Project: {formula:RuH12SN4(ClO)2,spaceGroup:Pnma,id:mp-773113} |
RD_820753787196_000 | computation | Reference Data From Materials Project: {formula:YZn,spaceGroup:Pm-3m,id:mp-2516} |
RD_820767875562_000 | computation | Reference Data From Materials Project: {formula:Li2HN,spaceGroup:R3m,id:mp-35695} |
RD_820777317596_000 | computation | Reference Data From Materials Project: {formula:Y3Ni13B2,spaceGroup:P6/mmm,id:mp-567863} |
RD_820779853805_000 | computation | Reference Data From Materials Project: {formula:NaBi5O8,spaceGroup:Pc,id:mp-780238} |
RD_820786967709_000 | computation | Reference Data From Materials Project: {formula:Li4Nb5Cr3O16,spaceGroup:Cm,id:mp-771179} |
RD_820813798179_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:Pbcn,id:mp-766317} |
RD_820816405151_000 | computation | Reference Data From Materials Project: {formula:Co5RuO8,spaceGroup:R-3m,id:mp-35690} |
RD_820839552404_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764611} |
RD_820843568157_000 | computation | Li in AFLOW crystal prototype A_hR3_166_ac (alpha-Sm). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_820849786698_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P6_3,id:mp-761988} |
RD_820863001660_000 | computation | Reference Data From Materials Project: {formula:Pr3(BN2)2,spaceGroup:Immm,id:mp-29587} |
RD_820888775776_000 | computation | Reference Data From Materials Project: {formula:Ca10P6SeO24,spaceGroup:P-3,id:mp-17516} |
RD_820911548323_000 | computation | Reference Data From Materials Project: {formula:LuGaO3,spaceGroup:P6_3/mmc,id:mp-755342} |
RD_820922080783_000 | computation | Reference Data From Materials Project: {formula:K3Ce(PS4)2,spaceGroup:P2_1/c,id:mp-21557} |
RD_820928125717_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3O8,spaceGroup:C2/m,id:mp-755266} |
RD_820931697291_000 | computation | Reference Data From Materials Project: {formula:Zn2NiRh,spaceGroup:Fm-3m,id:mp-864654} |
RD_820932914283_000 | computation | Reference Data From Materials Project: {formula:UNb6O16,spaceGroup:C2,id:mp-756770} |
RD_820957793357_000 | computation | Reference Data From Materials Project: {formula:EuKAsS3,spaceGroup:P2_1/c,id:mp-646548} |
RD_820958566272_000 | computation | I in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_820964939375_000 | computation | Reference Data From Materials Project: {formula:Nd2O3,spaceGroup:Ia3,id:mp-1045} |
RD_820968035433_000 | computation | Reference Data From Materials Project: {formula:Lu2S3,spaceGroup:I-42d,id:mp-32642} |
RD_821010452580_000 | computation | Reference Data From Materials Project: {formula:ScNi4Sn,spaceGroup:F-43m,id:mp-11808} |
RD_821024635341_000 | computation | Reference Data From Materials Project: {formula:YBiPd2,spaceGroup:Fm-3m,id:mp-30465} |
RD_821025473131_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Mn(Fe2O9)2,spaceGroup:Pbam,id:mp-769443} |
RD_821033833833_000 | computation | Reference Data From Materials Project: {formula:TaPt3,spaceGroup:Pmnm,id:mp-30850} |
RD_821057861090_000 | computation | Reference Data From Materials Project: {formula:KC4N3,spaceGroup:P-1,id:mp-574029} |
RD_821058116151_000 | computation | Reference Data From Materials Project: {formula:Ga2Ge4Pb3O14,spaceGroup:P321,id:mp-636461} |
RD_821062712533_000 | computation | MgY in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_821068446495_000 | computation | Reference Data From Materials Project: {formula:KPH3O3F,spaceGroup:P2_1/c,id:mp-706608} |
RD_821083236089_000 | computation | Reference Data From Materials Project: {formula:PH6NO4,spaceGroup:P2_12_12_1,id:mp-757388} |
RD_821097299673_000 | computation | Reference Data From Materials Project: {formula:PrCo2B2C,spaceGroup:I4/mmm,id:mp-12985} |
RD_821100019881_000 | computation | Reference Data From Materials Project: {formula:Ba(NO3)2,spaceGroup:Pa3,id:mp-4396} |
RD_821100889143_000 | computation | Reference Data From Materials Project: {formula:Li4B2O5,spaceGroup:P-1,id:mp-768890} |
RD_821114389757_000 | computation | Reference Data From Materials Project: {formula:Li5BO4,spaceGroup:Pbca,id:mp-768966} |
RD_821117443871_000 | computation | Reference Data From Materials Project: {formula:MnH6SO6,spaceGroup:P2_1/c,id:mp-765484} |
RD_821118544065_000 | computation | Reference Data From Materials Project: {formula:TiNi,spaceGroup:Pmmb,id:mp-603347} |
RD_821122346785_000 | computation | BC in AFLOW crystal prototype AB5_oI12_44_a_b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_821130105223_000 | computation | Reference Data From Materials Project: {formula:BaSn2,spaceGroup:P-3m1,id:mp-567510} |
RD_821136918410_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
RD_821137422541_000 | computation | Reference Data From Materials Project: {formula:LiPaRu2,spaceGroup:Fm-3m,id:mp-865029} |
RD_821153084482_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P-1,id:mp-763741} |
RD_821159346389_000 | computation | Reference Data From Materials Project: {formula:Cs2SrP2O7,spaceGroup:C2/c,id:mp-14355} |
RD_821181779392_000 | computation | Reference Data From Materials Project: {formula:ScAgSe2,spaceGroup:P-3m1,id:mp-12908} |
RD_821190256408_000 | computation | Reference Data From Materials Project: {formula:BaNd2CuO5,spaceGroup:P4/mbm,id:mp-6704} |
RD_821191514296_000 | computation | Reference Data From Materials Project: {formula:Sr2CaMoO6,spaceGroup:Fm-3m,id:mp-18962} |
RD_821196919350_000 | computation | Reference Data From Materials Project: {formula:DyN,spaceGroup:Fm-3m,id:mp-1410} |
RD_821211415259_000 | computation | Reference Data From Materials Project: {formula:Ba4Nd2Cu2O9,spaceGroup:P-4n2,id:mp-560766} |
RD_821212765509_000 | computation | Reference Data From Materials Project: {formula:SnH18C6Br3N,spaceGroup:Pbcm,id:mp-571553} |
RD_821214923838_000 | computation | Reference Data From Materials Project: {formula:CaAg,spaceGroup:Ccmm,id:mp-538} |
RD_821218074139_000 | computation | Reference Data From Materials Project: {formula:Ag3SnP7,spaceGroup:P2_1/m,id:mp-29849} |
RD_821252053076_000 | computation | Reference Data From Materials Project: {formula:KSmS2,spaceGroup:R-3m,id:mp-15783} |
RD_821261099412_000 | computation | Reference Data From Materials Project: {formula:HgSeO4,spaceGroup:Pn2_1m,id:mp-10796} |
RD_821271369182_000 | computation | AlSm 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_821291644095_000 | computation | Reference Data From Materials Project: {formula:Li2CuF4,spaceGroup:Cmce,id:mp-753123} |
RD_821299807256_000 | computation | Reference Data From Materials Project: {formula:Li2CaSi,spaceGroup:Fm-3m,id:mp-865965} |
RD_821308296958_000 | computation | Reference Data From Materials Project: {formula:Y2CuIr,spaceGroup:Fm-3m,id:mp-865594} |
RD_821313504036_000 | computation | Reference Data From Materials Project: {formula:Ca19In8N7,spaceGroup:Fm-3m,id:mp-642331} |
RD_821314800446_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_366826488341_000 and ClusterEnergyAndForces_3atom_Si__TE_366826488341_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_821317863418_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_821318784458_000 | computation | Reference Data From Materials Project: {formula:CuHgC4(SN)4,spaceGroup:Pcan,id:mp-640925} |
RD_821358995290_000 | computation | Reference Data From Materials Project: {formula:AcAgHg2,spaceGroup:Fm-3m,id:mp-862873} |
RD_821394267875_000 | computation | Reference Data From Materials Project: {formula:Al2BiS4,spaceGroup:P4/nnc,id:mp-557737} |
RD_821420508047_000 | computation | Reference Data From Materials Project: {formula:LaAu3,spaceGroup:P6_3/mmc,id:mp-864901} |
RD_821432399107_000 | computation | Reference Data From Materials Project: {formula:Ca(FeO2)2,spaceGroup:Pmnb,id:mp-645127} |
RD_821438570004_000 | computation | Reference Data From Materials Project: {formula:Ba(InTe2)2,spaceGroup:Cccm,id:mp-21183} |
RD_821438839398_000 | computation | Reference Data From Materials Project: {formula:NdBi2ClO4,spaceGroup:P4/mmm,id:mp-545529} |
RD_821439892352_000 | computation | Reference Data From Materials Project: {formula:Cs3CoI5,spaceGroup:Pnma,id:mp-569323} |
RD_821471334228_000 | computation | Reference Data From Materials Project: {formula:ReSnGe,spaceGroup:F-43m,id:mp-631754} |
RD_821484893776_000 | computation | Reference Data From Materials Project: {formula:FePb2(CN)6,spaceGroup:P-3,id:mp-21239} |
RD_821494236563_000 | computation | Te in AFLOW crystal prototype A_hP3_152_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_821515965188_000 | computation | Reference Data From Materials Project: {formula:Ba3Co10O17,spaceGroup:R-3m,id:mp-647340} |
RD_821516747825_000 | computation | Reference Data From Materials Project: {formula:Cu2SO4,spaceGroup:Fddd,id:mp-28491} |
RD_821523556609_000 | computation | Reference Data From Materials Project: {formula:SmHg3,spaceGroup:P6_3/mmc,id:mp-867879} |
RD_821524076743_000 | computation | Reference Data From Materials Project: {formula:ZnH6(SeO4)2,spaceGroup:P2_1/c,id:mp-766515} |
RD_821533353451_000 | computation | Reference Data From Materials Project: {formula:Ca5(InSb3)2,spaceGroup:Pmcb,id:mp-649479} |
RD_821543925114_000 | computation | Reference Data From Materials Project: {formula:LiSnRh2,spaceGroup:Fm-3m,id:mp-864784} |
RD_821544851558_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_331525577851_000 and ClusterEnergyAndForces_4atom_Si__TE_331525577851_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_821569491362_000 | computation | Reference Data From Materials Project: {formula:Pm2LiRu,spaceGroup:Fm-3m,id:mp-863675} |
RD_821570283035_000 | computation | Reference Data From Materials Project: {formula:BiTe,spaceGroup:P-3m1,id:mp-23224} |
RD_821586344539_000 | computation | Reference Data From Materials Project: {formula:Rb2MnF6,spaceGroup:Fm-3m,id:mp-558111} |
RD_821590821243_000 | computation | Reference Data From Materials Project: {formula:DySbPt,spaceGroup:F-43m,id:mp-16327} |
RD_821606840142_000 | computation | Reference Data From Materials Project: {formula:Tl2C3O4,spaceGroup:C2,id:mp-555790} |
RD_821607463778_000 | computation | Reference Data From Materials Project: {formula:Fe3(PO4)2,spaceGroup:P2_1/c,id:mp-19346} |
RD_821609700607_000 | computation | Reference Data From Materials Project: {formula:SbSO2F5,spaceGroup:P2_1/c,id:mp-560066} |
RD_821610287679_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_906897749707_000 and ClusterEnergyAndForces_4atom_Si__TE_906897749707_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_821632948283_000 | computation | Reference Data From Materials Project: {formula:Na2W2O7,spaceGroup:Ccme,id:mp-25800} |
RD_821643655064_000 | computation | Reference Data From Materials Project: {formula:SrHg,spaceGroup:Pm-3m,id:mp-542} |
RD_821676494763_000 | computation | Reference Data From Materials Project: {formula:Pa3Sb,spaceGroup:Pm-3m,id:mp-862862} |
RD_821677463199_000 | computation | Reference Data From Materials Project: {formula:V2Co(HO2)4,spaceGroup:Pnma,id:mp-761811} |
RD_821680696439_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:P6_3/mmc,id:mp-132} |
RD_821723708281_000 | computation | Reference Data From Materials Project: {formula:HfPt,spaceGroup:Pm-3m,id:mp-11455} |
RD_821734026644_000 | computation | Reference Data From Materials Project: {formula:Hg2NO4,spaceGroup:P2_1/c,id:mp-5824} |
RD_821742815228_000 | computation | Reference Data From Materials Project: {formula:MnV4CoO12,spaceGroup:C2,id:mp-771726} |
RD_821789333428_000 | computation | Reference Data From Materials Project: {formula:Sm3ReO7,spaceGroup:Cmcm,id:mp-15281} |
RD_821813656051_000 | computation | Elastic constants of fcc Pb at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
RD_821820382001_000 | computation | Reference Data From Materials Project: {formula:K3Na(SO4)2,spaceGroup:P-3m1,id:mp-22457} |
RD_821835671563_000 | computation | Reference Data From Materials Project: {formula:YSn3,spaceGroup:Pm-3m,id:mp-11571} |
RD_821874463774_000 | computation | Reference Data From Materials Project: {formula:Cs(WO3)3,spaceGroup:P6/mmm,id:mp-763713} |
RD_821878950186_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-624417} |
RD_821882282345_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_821887852411_000 | computation | Reference Data From Materials Project: {formula:Ca3Zn3(TeO6)2,spaceGroup:I4_132,id:mp-555961} |
RD_821899047112_000 | computation | Reference Data From Materials Project: {formula:Nd2MgNi2,spaceGroup:P4/mbm,id:mp-5925} |
RD_821906325581_000 | computation | Reference Data From Materials Project: {formula:SmNiGe3,spaceGroup:Cmmm,id:mp-8466} |
RD_821914694232_000 | computation | Reference Data From Materials Project: {formula:Cu3Au,spaceGroup:Pm-3m,id:mp-2258} |
RD_821921012706_000 | computation | Reference Data From Materials Project: {formula:Na6Mn3(PO4)4,spaceGroup:Cc,id:mp-778858} |
RD_821934416367_000 | computation | Reference Data From Materials Project: {formula:Mo(PO3)5,spaceGroup:P2_1/m,id:mp-504210} |
RD_821935097137_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_893101225556_000 and ClusterEnergyAndForces_4atom_Si__TE_893101225556_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_821954356422_000 | computation | Reference Data From Materials Project: {formula:Li4V2Co3Ni3O16,spaceGroup:Cm,id:mp-763125} |
RD_821959891272_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_780517372665_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_780517372665_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_821977383448_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P1,id:mp-781507} |
RD_821989246693_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763074} |
RD_821991659041_000 | computation | Reference Data From Materials Project: {formula:TlClO4,spaceGroup:F-43m,id:mp-30530} |
RD_821994153965_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_821997523989_000 | computation | Reference Data From Materials Project: {formula:RbNO3,spaceGroup:Pnmm,id:mp-13658} |
RD_822039310992_000 | computation | Reference Data From Materials Project: {formula:CaMg2N2,spaceGroup:P-3m1,id:mp-5795} |
RD_822052696030_000 | computation | Reference Data From Materials Project: {formula:Ba2LaI7,spaceGroup:P2_1/c,id:mp-772141} |
RD_822052859990_000 | computation | Reference Data From Materials Project: {formula:Dy2MgAl,spaceGroup:Fm-3m,id:mp-865006} |
RD_822076937100_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_504174941919_000 and ClusterEnergyAndForces_3atom_Si__TE_504174941919_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_822085494967_000 | computation | Reference Data From Materials Project: {formula:SrLaI5,spaceGroup:Cc,id:mp-772160} |
RD_822098799063_000 | computation | Reference Data From Materials Project: {formula:NiSbS,spaceGroup:P2_13,id:mp-3679} |
RD_822103704010_000 | computation | Reference Data From Materials Project: {formula:Kr,spaceGroup:P6_3/mmc,id:mp-567365} |
RD_822108858109_000 | computation | Reference Data From Materials Project: {formula:CsB10H13C,spaceGroup:P2_1/c,id:mp-759303} |
RD_822116041072_000 | computation | Reference Data From Materials Project: {formula:La19Mn19O60,spaceGroup:P1,id:mp-705671} |
RD_822149859003_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_822160623584_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_822164300905_000 | computation | Reference Data From Materials Project: {formula:DyPd3,spaceGroup:Pm-3m,id:mp-797} |
RD_822171108756_000 | computation | Reference Data From Materials Project: {formula:LiFeO3,spaceGroup:C2/c,id:mp-763580} |
RD_822201293260_000 | computation | Reference Data From Materials Project: {formula:PBrNF,spaceGroup:Cmc2_1,id:mp-559366} |
RD_822218065991_000 | computation | Reference Data From Materials Project: {formula:Ba3Hf2O7,spaceGroup:I4/mmm,id:mp-754128} |
RD_822250943384_000 | computation | Reference Data From Materials Project: {formula:Sm(GdS2)2,spaceGroup:I-42d,id:mp-676424} |
RD_822271525074_000 | computation | Reference Data From Materials Project: {formula:LiScGeO4,spaceGroup:Pcmn,id:mp-504948} |
RD_822274657852_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_822283073991_000 | computation | AlCo in AFLOW crystal prototype A9B2_mP22_14_a4e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_822291785542_000 | computation | Reference Data From Materials Project: {formula:Ho6FeSb2,spaceGroup:P-62m,id:mp-4416} |
RD_822319496625_000 | computation | Reference Data From Materials Project: {formula:Zn2RhAu,spaceGroup:Fm-3m,id:mp-864844} |
RD_822331993531_000 | computation | Reference Data From Materials Project: {formula:LiCS(OF)3,spaceGroup:P2_1/c,id:mp-636952} |
RD_822338608802_000 | computation | Reference Data From Materials Project: {formula:LaPd3S4,spaceGroup:Pm-3n,id:mp-2889} |
RD_822346982980_000 | computation | MgO in AFLOW crystal prototype AB_mC48_15_3f_3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_822363186102_000 | computation | Reference Data From Materials Project: {formula:Fe2H13C6NCl2O11,spaceGroup:Cc,id:mp-744001} |
RD_822363360829_000 | computation | Reference Data From Materials Project: {formula:Rb8C4O7,spaceGroup:Pm,id:mp-676534} |
RD_822392617854_000 | computation | Reference Data From Materials Project: {formula:Cr3AuO8,spaceGroup:C2/m,id:mp-641367} |
RD_822394577971_000 | computation | AlNb 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_822414502357_000 | computation | Reference Data From Materials Project: {formula:HoMg3,spaceGroup:Fm-3m,id:mp-866172} |
RD_822440175506_000 | computation | Reference Data From Materials Project: {formula:Ta4Ni2C,spaceGroup:Fd-3m,id:mp-867754} |
RD_822481227123_000 | computation | CaSi 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': 0} |
RD_822488170600_000 | computation | Reference Data From Materials Project: {formula:GdBPd3,spaceGroup:Pm-3m,id:mp-20967} |
RD_822492053648_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_733089158186_000 and ClusterEnergyAndForces_5atom_Si__TE_733089158186_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_822535862993_000 | computation | Reference Data From Materials Project: {formula:NbI3,spaceGroup:P6_3/mcm,id:mp-570722} |
RD_822544185616_000 | computation | Reference Data From Materials Project: {formula:Yb8Ge3Sb5,spaceGroup:I4/mmm,id:mp-569159} |
RD_822553994562_000 | computation | Reference Data From Materials Project: {formula:CaZr4(PO4)6,spaceGroup:R-3,id:mp-556440} |
RD_822562573892_000 | computation | Reference Data From Materials Project: {formula:Pr(HO)3,spaceGroup:P2_1/m,id:mp-626361} |
RD_822591328822_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5(NiO6)2,spaceGroup:C2,id:mp-774245} |
RD_822634547418_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2,id:mp-557915} |
RD_822658800172_000 | computation | Reference Data From Materials Project: {formula:Sr2InSbO6,spaceGroup:P2_1/c,id:mp-22355} |
RD_822660451853_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779979} |
RD_822670139656_000 | computation | Reference Data From Materials Project: {formula:KCo2H3(SeO5)2,spaceGroup:Cm,id:mp-697878} |
RD_822674836641_000 | computation | Reference Data From Materials Project: {formula:KPdF3,spaceGroup:Pm-3m,id:mp-9061} |
RD_822674862600_000 | computation | Reference Data From Materials Project: {formula:Cs2NaMnF6,spaceGroup:Fm-3m,id:mp-554302} |
RD_822684933452_000 | computation | Reference Data From Materials Project: {formula:SrO,spaceGroup:Fm-3m,id:mp-2472} |
RD_822693126450_000 | computation | Reference Data From Materials Project: {formula:ZrSnPd,spaceGroup:F-43m,id:mp-22689} |
RD_822708559241_000 | computation | Reference Data From Materials Project: {formula:KZnSb,spaceGroup:P6_3/mmc,id:mp-7438} |
RD_822748025106_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:Cc,id:mp-764075} |
RD_822750668930_000 | computation | Reference Data From Materials Project: {formula:Li4NbCo5O12,spaceGroup:C2/m,id:mp-761963} |
RD_822763962614_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(FeO4)3,spaceGroup:P-1,id:mp-767665} |
RD_822767146527_000 | computation | Reference Data From Materials Project: {formula:NiH44C12N8(ClO5)2,spaceGroup:P-1,id:mp-746343} |
RD_822782236819_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:C2/c,id:mp-765076} |
RD_822785446494_000 | computation | Reference Data From Materials Project: {formula:NbGeRu2,spaceGroup:Fm-3m,id:mp-864669} |
RD_822815115196_000 | computation | Reference Data From Materials Project: {formula:PmAlAg2,spaceGroup:Fm-3m,id:mp-862837} |
RD_822815761264_000 | computation | Reference Data From Materials Project: {formula:Cs3Ti2Cl9,spaceGroup:P6_3/mmc,id:mp-569484} |
RD_822828806905_000 | computation | Reference Data From Materials Project: {formula:Li3B5(HO5)2,spaceGroup:P4_12_12,id:mp-707105} |
RD_822831678457_000 | computation | Reference Data From Materials Project: {formula:BaH8C6(N3O4)2,spaceGroup:P-1,id:mp-695996} |
RD_822835873789_000 | computation | Reference Data From Materials Project: {formula:V3O7,spaceGroup:P31c,id:mp-764115} |
RD_822857131133_000 | computation | Reference Data From Materials Project: {formula:LaCd(BO2)5,spaceGroup:P2_1/c,id:mp-14555} |
RD_822873127149_000 | computation | Reference Data From Materials Project: {formula:YbCs3(SO4)3,spaceGroup:R3c,id:mp-558829} |
RD_822886345465_000 | computation | Reference Data From Materials Project: {formula:Er3Ni7B2,spaceGroup:P6_3/mmc,id:mp-17168} |
RD_822891388356_000 | computation | Reference Data From Materials Project: {formula:CsTcO4,spaceGroup:Pnma,id:mp-27250} |
RD_822894303908_000 | computation | Reference Data From Materials Project: {formula:CaBi3,spaceGroup:Pm-3m,id:mp-866006} |
RD_822896781268_000 | computation | Reference Data From Materials Project: {formula:MgTiRh2,spaceGroup:Fm-3m,id:mp-864919} |
RD_822906806123_000 | computation | Reference Data From Materials Project: {formula:AlFeCo2,spaceGroup:Fm-3m,id:mp-10884} |
RD_822923027132_000 | computation | Reference Data From Materials Project: {formula:NaNb2AsO8,spaceGroup:P2_1/c,id:mp-560032} |
RD_822927680143_000 | computation | Reference Data From Materials Project: {formula:CuAuO2,spaceGroup:R-3m,id:mp-754126} |
RD_822934774020_000 | computation | OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_822967260401_000 | computation | Reference Data From Materials Project: {formula:KCoAu3(CN)6,spaceGroup:P312,id:mp-568906} |
RD_822968087865_000 | computation | Reference Data From Materials Project: {formula:Ca5As4(HO2)10,spaceGroup:C2/c,id:mp-24436} |
RD_822974046143_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_079327303021_000 and ClusterEnergyAndForces_5atom_Si__TE_079327303021_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_822997623387_000 | computation | Reference Data From Materials Project: {formula:ErSi2,spaceGroup:P6/mmm,id:mp-2145} |
RD_823020321548_000 | computation | Reference Data From Materials Project: {formula:Lu7(TePd)2,spaceGroup:Imm2,id:mp-11753} |
RD_823048524393_000 | computation | Reference Data From Materials Project: {formula:K2HBrO,spaceGroup:P2_1/m,id:mp-24589} |
RD_823057566395_000 | computation | Reference Data From Materials Project: {formula:V3P2O11,spaceGroup:P2_1/c,id:mp-775997} |
RD_823067721298_000 | computation | Reference Data From Materials Project: {formula:Cs3GaSe3,spaceGroup:P2_1/c,id:mp-542448} |
RD_823074593393_000 | computation | Reference Data From Materials Project: {formula:BiH24C6(I2N)3,spaceGroup:R-3,id:mp-601924} |
RD_823094399359_000 | computation | PdY in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_823113007372_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V(PO4)4,spaceGroup:Pm,id:mp-761418} |
RD_823135389059_000 | computation | Reference Data From Materials Project: {formula:U(SiPt)2,spaceGroup:P4/nmm,id:mp-21101} |
RD_823142391425_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_823156086769_000 | computation | Reference Data From Materials Project: {formula:Na10(Ga2Sn)3,spaceGroup:P4_2/mnm,id:mp-568580} |
RD_823172100564_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_823178916749_000 | computation | Pd 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_823189274662_000 | computation | Reference Data From Materials Project: {formula:Ti3TlN,spaceGroup:Pm-3m,id:mp-9964} |
RD_823202019751_000 | computation | Reference Data From Materials Project: {formula:CeB2C,spaceGroup:R-3m,id:mp-8667} |
RD_823224151012_000 | computation | Reference Data From Materials Project: {formula:RbCd(NO2)3,spaceGroup:Pm3,id:mp-22597} |
RD_823247899850_000 | computation | Reference Data From Materials Project: {formula:Li8Fe(O2F)2,spaceGroup:Ccm2_1,id:mp-764527} |
RD_823248811873_000 | computation | Reference Data From Materials Project: {formula:Li2TiMn3O8,spaceGroup:Ccm2_1,id:mp-771575} |
RD_823261337671_000 | computation | Reference Data From Materials Project: {formula:H3NO4,spaceGroup:P2_1cn,id:mp-626261} |
RD_823265117988_000 | computation | Reference Data From Materials Project: {formula:ZrH11C4NOF5,spaceGroup:Pbca,id:mp-709143} |
RD_823273015887_000 | computation | Reference Data From Materials Project: {formula:TmBPd3,spaceGroup:Pm-3m,id:mp-10134} |
RD_823276656011_000 | computation | Reference Data From Materials Project: {formula:Gd(BO2)3,spaceGroup:C2/c,id:mp-11711} |
RD_823280291978_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_823280862429_000 | computation | Reference Data From Materials Project: {formula:Nb2SiTe4,spaceGroup:P1,id:mp-690578} |
RD_823284232665_000 | computation | Reference Data From Materials Project: {formula:Cd9(InSe2)20,spaceGroup:P1,id:mp-703302} |
RD_823312066557_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:Ccmm,id:mp-762989} |
RD_823330734931_000 | computation | Reference Data From Materials Project: {formula:Ba4Y3F17,spaceGroup:P1,id:mp-34578} |
RD_823350959753_000 | computation | Reference Data From Materials Project: {formula:LiMnPt2,spaceGroup:Fm-3m,id:mp-861658} |
RD_823371337171_000 | computation | Reference Data From Materials Project: {formula:ScRh3,spaceGroup:Pm-3m,id:mp-635} |
RD_823404489970_000 | computation | Reference Data From Materials Project: {formula:K6Na2V2S7O30,spaceGroup:P4_32_12,id:mp-704360} |
RD_823431721736_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3CuO8,spaceGroup:R3m,id:mp-765795} |
RD_823469780336_000 | computation | Reference Data From Materials Project: {formula:YOs2,spaceGroup:P6_3/mmc,id:mp-570670} |
RD_823475386365_000 | computation | Reference Data From Materials Project: {formula:Sn2(SO4)3,spaceGroup:P2_1/c,id:mp-768936} |
RD_823483428732_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:Cm2m,id:mp-849465} |
RD_823511320273_000 | computation | Reference Data From Materials Project: {formula:LiMgN,spaceGroup:F-43m,id:mp-37906} |
RD_823514493529_000 | computation | Reference Data From Materials Project: {formula:NbCoSb,spaceGroup:F-43m,id:mp-31460} |
RD_823532787733_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:Pm,id:mp-781688} |
RD_823533065813_000 | computation | Reference Data From Materials Project: {formula:B9H11,spaceGroup:Pnaa,id:mp-29654} |
RD_823544249898_000 | computation | Reference Data From Materials Project: {formula:Fe15(Ge2O9)4,spaceGroup:P-1,id:mp-650055} |
RD_823551780965_000 | computation | Reference Data From Materials Project: {formula:Li2CeN2,spaceGroup:P-3m1,id:mp-8181} |
RD_823565407613_000 | computation | Reference Data From Materials Project: {formula:Cs2LiInCl6,spaceGroup:R-3m,id:mp-571527} |
RD_823593407812_000 | computation | Reference Data From Materials Project: {formula:K3Nb3Si2O13,spaceGroup:P-62c,id:mp-559346} |
RD_823599033714_000 | computation | Reference Data From Materials Project: {formula:SmGa2,spaceGroup:P6/mmm,id:mp-477} |
RD_823613792258_000 | computation | Reference Data From Materials Project: {formula:RbF,spaceGroup:Pm-3m,id:mp-2064} |
RD_823620011076_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3MnO8,spaceGroup:P2_13,id:mp-775865} |
RD_823622664016_000 | computation | Reference Data From Materials Project: {formula:Be3Ir,spaceGroup:I4/mmm,id:mp-862714} |
RD_823624951839_000 | computation | Reference Data From Materials Project: {formula:VP6(WO8)3,spaceGroup:R3,id:mp-765732} |
RD_823641848977_000 | computation | Reference Data From Materials Project: {formula:Zn2PHO5,spaceGroup:Pmnn,id:mp-24004} |
RD_823645162718_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_823647300502_000 | computation | Reference Data From Materials Project: {formula:CsMnH4(OF2)2,spaceGroup:C2/c,id:mp-762550} |
RD_823649531620_000 | computation | Reference Data From Materials Project: {formula:TlPbI3,spaceGroup:Cmcm,id:mp-27552} |
RD_823666139574_000 | computation | Reference Data From Materials Project: {formula:CaDyRh2,spaceGroup:Fm-3m,id:mp-866216} |
RD_823671081664_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnPt,spaceGroup:Fm-3m,id:mp-865414} |
RD_823671886337_000 | computation | Reference Data From Materials Project: {formula:KGaSb2,spaceGroup:Cmce,id:mp-29383} |
RD_823677547210_000 | computation | Reference Data From Materials Project: {formula:Pm2O3,spaceGroup:P-3m1,id:mp-547622} |
RD_823687244132_000 | computation | Reference Data From Materials Project: {formula:Li3MnF6,spaceGroup:Cc,id:mp-779169} |
RD_823719819731_000 | computation | Reference Data From Materials Project: {formula:Sc3In,spaceGroup:Pm-3m,id:mp-570428} |
RD_823734566523_000 | computation | Reference Data From Materials Project: {formula:PrAlO3,spaceGroup:Pm-3m,id:mp-8218} |
RD_823754422164_000 | computation | Reference Data From Materials Project: {formula:Zr3(Si3Cu2)2,spaceGroup:I4/mmm,id:mp-27961} |
RD_823768166475_000 | computation | Reference Data From Materials Project: {formula:Pr3AlN,spaceGroup:Pm-3m,id:mp-20684} |
RD_823771511757_000 | computation | Reference Data From Materials Project: {formula:Y5Dy3O12,spaceGroup:P1,id:mp-752458} |
RD_823775589056_000 | computation | Reference Data From Materials Project: {formula:Hf(FeGe)6,spaceGroup:P6/mmm,id:mp-19725} |
RD_823779528779_000 | computation | Reference Data From Materials Project: {formula:HoCo2,spaceGroup:Fd-3m,id:mp-2396} |
RD_823779736649_000 | computation | Reference Data From Materials Project: {formula:ReO2F3,spaceGroup:P2_1/c,id:mp-641112} |
RD_823792859733_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(PO4)4,spaceGroup:P-1,id:mp-783919} |
RD_823807342024_000 | computation | Reference Data From Materials Project: {formula:LuRh2Pb,spaceGroup:Fm-3m,id:mp-865443} |
RD_823814609253_000 | computation | Reference Data From Materials Project: {formula:Pr3InN,spaceGroup:Pm-3m,id:mp-20990} |
RD_823824194180_000 | computation | Reference Data From Materials Project: {formula:Fe6O11F,spaceGroup:Cm,id:mp-780540} |
RD_823831871031_000 | computation | Reference Data From Materials Project: {formula:Er2TlCd,spaceGroup:Fm-3m,id:mp-861628} |
RD_823836137166_000 | computation | Reference Data From Materials Project: {formula:Co9Cu3O16,spaceGroup:P-4m2,id:mp-767737} |
RD_823899891825_000 | computation | Reference Data From Materials Project: {formula:Li4NbFe(WO6)2,spaceGroup:P1,id:mp-850102} |
RD_823902483498_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2V3Fe3O16,spaceGroup:P1,id:mp-762676} |
RD_823908783013_000 | computation | Reference Data From Materials Project: {formula:YbCu5,spaceGroup:P6/mmm,id:mp-1607} |
RD_823928794689_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO3)4,spaceGroup:P2_1/c,id:mp-697754} |
RD_823932311880_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_911154113667_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_911154113667_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_823951958998_000 | computation | Reference Data From Materials Project: {formula:Li4Cr5O10,spaceGroup:P-1,id:mp-763579} |
RD_823962008453_000 | computation | Reference Data From Materials Project: {formula:Y(HO)3,spaceGroup:P2_1/m,id:mp-625718} |
RD_823989628646_000 | computation | Reference Data From Materials Project: {formula:As2O5,spaceGroup:P2_12_12_1,id:mp-1788} |
RD_823990676814_000 | computation | Reference Data From Materials Project: {formula:Mn3As2,spaceGroup:C2/m,id:mp-28916} |
RD_823991449722_000 | computation | Reference Data From Materials Project: {formula:KHg2B,spaceGroup:F-43m,id:mp-631525} |
RD_824017348750_000 | computation | Reference Data From Materials Project: {formula:Gd(SiOs)2,spaceGroup:I4/mmm,id:mp-21408} |
RD_824017547160_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763162} |
RD_824027464774_000 | computation | Reference Data From Materials Project: {formula:CoH3(CN)6,spaceGroup:P-31m,id:mp-570847} |
RD_824045658632_000 | computation | Reference Data From Materials Project: {formula:ZrTlCdF7,spaceGroup:Ccmm,id:mp-561423} |
RD_824052132277_000 | computation | Reference Data From Materials Project: {formula:Sr2Ti6O13,spaceGroup:C2/m,id:mp-540640} |
RD_824052471517_000 | computation | Reference Data From Materials Project: {formula:Na5WNO4,spaceGroup:Cmc2_1,id:mp-566240} |
RD_824066352629_000 | computation | Reference Data From Materials Project: {formula:NdHg,spaceGroup:Pm-3m,id:mp-11467} |
RD_824069241847_000 | computation | Reference Data From Materials Project: {formula:Sm2SiTeO4,spaceGroup:Pbcm,id:mp-6055} |
RD_824075814389_000 | computation | Reference Data From Materials Project: {formula:Ti4S8Cl6O,spaceGroup:C2/c,id:mp-558135} |
RD_824094459242_000 | computation | Reference Data From Materials Project: {formula:Li3Cu4NiO8,spaceGroup:C2/m,id:mp-770350} |
RD_824118009242_000 | computation | Reference Data From Materials Project: {formula:LiCuBO3,spaceGroup:Cc,id:mp-753471} |
RD_824122204039_000 | computation | Reference Data From Materials Project: {formula:Ba4Ag3Ge20,spaceGroup:Pm-3n,id:mp-570662} |
RD_824128811187_000 | computation | Reference Data From Materials Project: {formula:La3MnFeS7,spaceGroup:P6_3,id:mp-18484} |
RD_824140792618_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-766649} |
RD_824159663197_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn(AsO4)2,spaceGroup:P2_1/c,id:mp-567087} |
RD_824177724381_000 | computation | Reference Data From Materials Project: {formula:Mn2CrO6,spaceGroup:Ccme,id:mp-767158} |
RD_824195330737_000 | computation | Reference Data From Materials Project: {formula:Nb4Tl4O13,spaceGroup:F-43m,id:mp-753384} |
RD_824279411003_000 | computation | Reference Data From Materials Project: {formula:PuB2,spaceGroup:P6/mmm,id:mp-580} |
RD_824287865909_000 | computation | Reference Data From Materials Project: {formula:Be5Au,spaceGroup:F-43m,id:mp-1220} |
RD_824305973874_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
RD_824320329614_000 | computation | Reference Data From Materials Project: {formula:BaCrO3,spaceGroup:P6_3/mmc,id:mp-562041} |
RD_824329990765_000 | computation | Reference Data From Materials Project: {formula:GaSe,spaceGroup:P-6m2,id:mp-1572} |
RD_824338101158_000 | computation | Reference Data From Materials Project: {formula:V3H8C2NO7,spaceGroup:P2_1,id:mp-600369} |
RD_824368528461_000 | computation | Reference Data From Materials Project: {formula:NiH18(IN)6,spaceGroup:C2/c,id:mp-781901} |
RD_824376091750_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P-1,id:mp-764549} |
RD_824378334184_000 | computation | Reference Data From Materials Project: {formula:La10(ErS3)9,spaceGroup:C2/m,id:mp-669516} |
RD_824412434093_000 | computation | Reference Data From Materials Project: {formula:Fe2CoGe,spaceGroup:Fm-3m,id:mp-30044} |
RD_824421622134_000 | computation | Reference Data From Materials Project: {formula:ScAl3,spaceGroup:Pm-3m,id:mp-2121} |
RD_824439681368_000 | computation | CaSi in AFLOW crystal prototype AB2_hP3_191_a_d (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_824445916981_000 | computation | Reference Data From Materials Project: {formula:CaCeAg2,spaceGroup:Fm-3m,id:mp-865460} |
RD_824474799437_000 | computation | Reference Data From Materials Project: {formula:Na3LuSi2O7,spaceGroup:P6_3/m,id:mp-554463} |
RD_824477980433_000 | computation | Reference Data From Materials Project: {formula:V4Ge13O36,spaceGroup:P2/m,id:mp-697862} |
RD_824493064712_000 | computation | Reference Data From Materials Project: {formula:Ca2La2MgTi3O12,spaceGroup:P2_1/c,id:mp-676461} |
RD_824501658605_000 | computation | Reference Data From Materials Project: {formula:TmN,spaceGroup:Fm-3m,id:mp-1975} |
RD_824504781971_000 | computation | Reference Data From Materials Project: {formula:CoTe2O5,spaceGroup:Pbcn,id:mp-766723} |
RD_824505701596_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2P2Ru2O17,spaceGroup:P6_3/mmc,id:mp-774691} |
RD_824522927259_000 | computation | Reference Data From Materials Project: {formula:GaNi3,spaceGroup:Pm-3m,id:mp-815} |
RD_824525219071_000 | computation | Reference Data From Materials Project: {formula:Ca7Cu(PtO6)2,spaceGroup:C2,id:mp-560453} |
RD_824536366397_000 | computation | Reference Data From Materials Project: {formula:KH(IF6)2,spaceGroup:I4/mcm,id:mp-695892} |
RD_824540244427_000 | computation | Reference Data From Materials Project: {formula:Na3Sr14Nd3Ti20O60,spaceGroup:Cmm2,id:mp-695175} |
RD_824562901625_000 | computation | PdTi in AFLOW crystal prototype A2B_tI6_139_e_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_824595501603_000 | computation | Reference Data From Materials Project: {formula:Cd(AgO2)2,spaceGroup:Fddd,id:mp-755449} |
RD_824616547225_000 | computation | Reference Data From Materials Project: {formula:PrGa3,spaceGroup:P6_3/mmc,id:mp-862756} |
RD_824632307842_000 | computation | Reference Data From Materials Project: {formula:Na2Mn2Si2O7,spaceGroup:P2_1/c,id:mp-555689} |
RD_824649634460_000 | computation | Reference Data From Materials Project: {formula:Na2TiSiO5,spaceGroup:P4_2/m,id:mp-621926} |
RD_824651703753_000 | computation | Reference Data From Materials Project: {formula:H4SeO5,spaceGroup:Pbca,id:mp-720376} |
RD_824655436849_000 | computation | Reference Data From Materials Project: {formula:Lu2TcAg,spaceGroup:Fm-3m,id:mp-865214} |
RD_824658546792_000 | computation | Reference Data From Materials Project: {formula:Nd2V2O7,spaceGroup:Fd-3m,id:mp-772562} |
RD_824660407796_000 | computation | Reference Data From Materials Project: {formula:SbSeO5,spaceGroup:P2_12_12_1,id:mp-754993} |
RD_824685867846_000 | computation | Reference Data From Materials Project: {formula:Ba(RhPb2)3,spaceGroup:Cmcm,id:mp-30432} |
RD_824687870287_000 | computation | Reference Data From Materials Project: {formula:NaLi3Fe4(SiO3)8,spaceGroup:P-1,id:mp-775021} |
RD_824692982012_000 | computation | Reference Data From Materials Project: {formula:Sr(Si3N4)2,spaceGroup:I2mm,id:mp-567278} |
RD_824693056298_000 | computation | Reference Data From Materials Project: {formula:Mo12PH24C6N3O40,spaceGroup:R-3,id:mp-600535} |
RD_824752571165_000 | computation | Reference Data From Materials Project: {formula:PaCdPt2,spaceGroup:Fm-3m,id:mp-861974} |
RD_824816191092_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3(P2O7)2,spaceGroup:P-1,id:mp-32395} |
RD_824835708193_000 | computation | Reference Data From Materials Project: {formula:CuH16(ClO8)2,spaceGroup:P2_1/c,id:mp-705846} |
RD_824839393351_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_824850633190_000 | computation | Reference Data From Materials Project: {formula:Tm(SiNi5)2,spaceGroup:P4/nmm,id:mp-542391} |
RD_824862014490_000 | computation | Reference Data From Materials Project: {formula:MnH2SO5,spaceGroup:C2/c,id:mp-643427} |
RD_824869438892_000 | computation | Reference Data From Materials Project: {formula:Li4VFe3O8,spaceGroup:R-3m,id:mp-765728} |
RD_824880113411_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_824881633221_000 | computation | Reference Data From Materials Project: {formula:TmNiBi,spaceGroup:F-43m,id:mp-568269} |
RD_824885634327_000 | computation | Reference Data From Materials Project: {formula:SmInAg2,spaceGroup:Fm-3m,id:mp-568719} |
RD_824892883915_000 | computation | Reference Data From Materials Project: {formula:Y(NiP)2,spaceGroup:I4/mmm,id:mp-568940} |
RD_824904843853_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:C2,id:mp-763144} |
RD_824909518561_000 | computation | Reference Data From Materials Project: {formula:Y(GeRh)2,spaceGroup:I4/mmm,id:mp-4889} |
RD_824917125608_000 | computation | Reference Data From Materials Project: {formula:La3Si2Rh3,spaceGroup:Pbnm,id:mp-601852} |
RD_824917757431_000 | computation | Reference Data From Materials Project: {formula:Sr2CoClO3,spaceGroup:P4/nmm,id:mp-505678} |
RD_824918630703_000 | computation | Reference Data From Materials Project: {formula:Mg2RhPt,spaceGroup:Fm-3m,id:mp-864940} |
RD_824927606467_000 | computation | Reference Data From Materials Project: {formula:CaLaMnMoO6,spaceGroup:Pc,id:mp-705412} |
RD_824929347111_000 | computation | Reference Data From Materials Project: {formula:LuP5O14,spaceGroup:C2/c,id:mp-554113} |
RD_824938562572_000 | computation | Reference Data From Materials Project: {formula:Ba2InIrO6,spaceGroup:P-3m1,id:mp-638553} |
RD_824957348151_000 | computation | Reference Data From Materials Project: {formula:BH9(CO)3,spaceGroup:P6_3/m,id:mp-558506} |
RD_824975577252_000 | computation | Reference Data From Materials Project: {formula:ZrNi2,spaceGroup:Fd-3m,id:mp-2250} |
RD_824976504077_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Ic2m,id:mp-866845} |
RD_824979967351_000 | computation | Reference Data From Materials Project: {formula:Fe3P4O15,spaceGroup:Pn2_1a,id:mp-705395} |
RD_824983389808_000 | computation | Reference Data From Materials Project: {formula:Y(Bi3O5)4,spaceGroup:I23,id:mp-769643} |
RD_824996312436_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_825022853367_000 | computation | OSi in AFLOW crystal prototype A2B_aP54_1_36a_18a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_825038966620_000 | computation | MgSi in AFLOW crystal prototype A9B5_hP28_176_hi_cef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing 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_825053471379_000 | computation | Reference Data From Materials Project: {formula:Nd4Re2O11,spaceGroup:P4_2/n,id:mp-13758} |
RD_825058513453_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:P2_1,id:mp-767237} |
RD_825079196295_000 | computation | Reference Data From Materials Project: {formula:K3SiN(OF2)3,spaceGroup:P6_3/mmc,id:mp-6872} |
RD_825082489443_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:P3m1,id:mp-34728} |
RD_825091435824_000 | computation | Reference Data From Materials Project: {formula:LaPIr,spaceGroup:I4_1md,id:mp-12919} |
RD_825093440915_000 | computation | Reference Data From Materials Project: {formula:Li5Ni2(PO4)3,spaceGroup:P-1,id:mp-764093} |
RD_825123470635_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3Sb(PO4)6,spaceGroup:R3,id:mp-775850} |
RD_825133026428_000 | computation | Reference Data From Materials Project: {formula:Ti15VO24,spaceGroup:P1,id:mp-766779} |
RD_825152525894_000 | computation | Reference Data From Materials Project: {formula:Fe3Pb4ClO8,spaceGroup:P4/mmm,id:mp-630866} |
RD_825159748882_000 | computation | Reference Data From Materials Project: {formula:InP2Pb,spaceGroup:F-43m,id:mp-631312} |
RD_825163219366_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-762965} |
RD_825171902161_000 | computation | Reference Data From Materials Project: {formula:In5Br7,spaceGroup:P4_12_12,id:mp-680178} |
RD_825173156818_000 | computation | Reference Data From Materials Project: {formula:Rb2U2O7,spaceGroup:P2_1/c,id:mp-560458} |
RD_825195878019_000 | computation | Reference Data From Materials Project: {formula:Na6NiO4,spaceGroup:P6_3mc,id:mp-779898} |
RD_825209393434_000 | computation | Reference Data From Materials Project: {formula:FeCu2SnS4,spaceGroup:I-42m,id:mp-22648} |
RD_825212647268_000 | computation | Reference Data From Materials Project: {formula:SrHg,spaceGroup:Pm-3m,id:mp-542} |
RD_825212669896_000 | computation | Reference Data From Materials Project: {formula:B10H13,spaceGroup:I4_1cd,id:mp-29292} |
RD_825223336541_000 | computation | Reference Data From Materials Project: {formula:HgPd3,spaceGroup:Pm-3m,id:mp-863720} |
RD_825261515995_000 | computation | Reference Data From Materials Project: {formula:Ag2Te,spaceGroup:P2_1/c,id:mp-1592} |
RD_825284038476_000 | computation | Reference Data From Materials Project: {formula:TbTe,spaceGroup:P-6m2,id:mp-867290} |
RD_825288503365_000 | computation | Ba in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_825290260209_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:Cm2m,id:mp-778707} |
RD_825290523430_000 | computation | Reference Data From Materials Project: {formula:CaSi2,spaceGroup:P6/mmm,id:mp-12892} |
RD_825298877650_000 | computation | Reference Data From Materials Project: {formula:Dy(CrS2)3,spaceGroup:Pmn2_1,id:mp-530588} |
RD_825316891867_000 | computation | Reference Data From Materials Project: {formula:MnSe2O5,spaceGroup:C2/c,id:mp-19175} |
RD_825334091814_000 | computation | Reference Data From Materials Project: {formula:Th11(Ru2C3)6,spaceGroup:I-43m,id:mp-2868} |
RD_825334093240_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3(P2O7)2,spaceGroup:P2_1/c,id:mp-31833} |
RD_825335173470_000 | computation | Reference Data From Materials Project: {formula:GdFeB4,spaceGroup:Pbam,id:mp-866656} |
RD_825345070300_000 | computation | Reference Data From Materials Project: {formula:SiPd2,spaceGroup:P-62m,id:mp-569278} |
RD_825368228264_000 | computation | Reference Data From Materials Project: {formula:Ge4PbO9,spaceGroup:P321,id:mp-541156} |
RD_825379555683_000 | computation | Reference Data From Materials Project: {formula:Sm(DyS2)2,spaceGroup:I-42d,id:mp-34987} |
RD_825383462609_000 | computation | Reference Data From Materials Project: {formula:Li4Ti9O20,spaceGroup:I4_1/a,id:mp-772090} |
RD_825387758387_000 | computation | Reference Data From Materials Project: {formula:TaCl4,spaceGroup:C2/m,id:mp-29465} |
RD_825395343758_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si3O10,spaceGroup:P1,id:mp-767726} |
RD_825395785906_000 | computation | Reference Data From Materials Project: {formula:Y(CrSi)2,spaceGroup:I4/mmm,id:mp-4740} |
RD_825403883298_000 | computation | Reference Data From Materials Project: {formula:NaAl3NiCl12,spaceGroup:P2_1/c,id:mp-568785} |
RD_825406381577_000 | computation | Reference Data From Materials Project: {formula:Li2NiSn3(PO4)6,spaceGroup:R3,id:mp-771399} |
RD_825451715095_000 | computation | Reference Data From Materials Project: {formula:K2Sr(PO3)4,spaceGroup:I-4,id:mp-558990} |
RD_825461853293_000 | computation | Reference Data From Materials Project: {formula:V3Pd,spaceGroup:Pm-3n,id:mp-1664} |
RD_825464216219_000 | computation | Reference Data From Materials Project: {formula:Mn3V2O8,spaceGroup:Cmce,id:mp-19692} |
RD_825495629695_000 | computation | Reference Data From Materials Project: {formula:As4H24C8S7N2,spaceGroup:P2_1/c,id:mp-782100} |
RD_825509511463_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_825530438594_000 | computation | Reference Data From Materials Project: {formula:Sc11(AlGe4)2,spaceGroup:I4/mmm,id:mp-21931} |
RD_825539456999_000 | computation | Reference Data From Materials Project: {formula:LiFeB2O5,spaceGroup:P2_1/c,id:mp-771077} |
RD_825553475147_000 | computation | Reference Data From Materials Project: {formula:Ba3NbGa3(SiO7)2,spaceGroup:P321,id:mp-12881} |
RD_825574079047_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:Pa3,id:mp-971632} |
RD_825576290130_000 | computation | Reference Data From Materials Project: {formula:Y2C(NO)2,spaceGroup:P6_3/mmc,id:mp-558658} |
RD_825577935521_000 | computation | Reference Data From Materials Project: {formula:Ti5FeSb2,spaceGroup:I4/mcm,id:mp-30326} |
RD_825596734493_000 | computation | Reference Data From Materials Project: {formula:Cu3Bi7(PbS5)3,spaceGroup:Pmnb,id:mp-680135} |
RD_825602254954_000 | computation | Reference Data From Materials Project: {formula:HfMgRh2,spaceGroup:Fm-3m,id:mp-865050} |
RD_825618026657_000 | computation | Reference Data From Materials Project: {formula:Cr3Os,spaceGroup:Pm-3n,id:mp-416} |
RD_825633531438_000 | computation | Reference Data From Materials Project: {formula:Sc2SO2,spaceGroup:P6_3/mmc,id:mp-7288} |
RD_825654465757_000 | computation | Reference Data From Materials Project: {formula:Li9V6(P8O29)2,spaceGroup:P1,id:mp-850768} |
RD_825666158238_000 | computation | Reference Data From Materials Project: {formula:Ni3(BiS)2,spaceGroup:C2/m,id:mp-554205} |
RD_825681114306_000 | computation | Reference Data From Materials Project: {formula:YbRh,spaceGroup:Pm-3m,id:mp-567089} |
RD_825722562816_000 | computation | Reference Data From Materials Project: {formula:HoInAu2,spaceGroup:Fm-3m,id:mp-30388} |
RD_825736512512_000 | computation | Reference Data From Materials Project: {formula:CeNiO3,spaceGroup:Pm-3m,id:mp-866645} |
RD_825745720318_000 | computation | Reference Data From Materials Project: {formula:Al6Cd4TeO12,spaceGroup:I-43m,id:mp-9535} |
RD_825762253953_000 | computation | Reference Data From Materials Project: {formula:Mg2SiCu3,spaceGroup:P6_3/mmc,id:mp-10746} |
RD_825767980572_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-11714} |
RD_825790673542_000 | computation | Reference Data From Materials Project: {formula:Nd3CuGeSe7,spaceGroup:P6_3,id:mp-568954} |
RD_825811924288_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_825824861648_000 | computation | Reference Data From Materials Project: {formula:TiBe12,spaceGroup:P6/mmm,id:mp-11280} |
RD_825862831950_000 | computation | Reference Data From Materials Project: {formula:NbSb3O8,spaceGroup:P1,id:mp-760134} |
RD_825892880030_000 | computation | Reference Data From Materials Project: {formula:Li6FeS4,spaceGroup:P6_3mc,id:mp-756489} |
RD_825906347438_000 | computation | Reference Data From Materials Project: {formula:K2CaH2S2O9,spaceGroup:P2_1/m,id:mp-23723} |
RD_825957787914_000 | computation | Reference Data From Materials Project: {formula:LuPb3,spaceGroup:Pm-3m,id:mp-11494} |
RD_825981951151_000 | computation | Reference Data From Materials Project: {formula:Tb(MnSi)2,spaceGroup:I4/mmm,id:mp-5677} |
RD_825986381701_000 | computation | Reference Data From Materials Project: {formula:Ba(Si3N4)2,spaceGroup:I2mm,id:mp-567771} |
RD_826008472322_000 | computation | Reference Data From Materials Project: {formula:AlAgO2,spaceGroup:P6_3/mmc,id:mp-9631} |
RD_826022049936_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_826024416164_000 | computation | Reference Data From Materials Project: {formula:NbOsPb,spaceGroup:F-43m,id:mp-631356} |
RD_826042547895_000 | computation | Reference Data From Materials Project: {formula:TiMnRh2,spaceGroup:Fm-3m,id:mp-865523} |
RD_826058605683_000 | computation | Reference Data From Materials Project: {formula:YbLaS3,spaceGroup:Pbnm,id:mp-21106} |
RD_826067686755_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(P2O7)2,spaceGroup:P1,id:mp-849506} |
RD_826072481731_000 | computation | Reference Data From Materials Project: {formula:LiFeCO4,spaceGroup:P2_1/c,id:mp-762183} |
RD_826079158958_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P2_1/c,id:mp-762897} |
RD_826086402217_000 | computation | Reference Data From Materials Project: {formula:LuB2Os3,spaceGroup:P6/mmm,id:mp-2880} |
RD_826090631342_000 | computation | Reference Data From Materials Project: {formula:Ba2(SnSb2)3,spaceGroup:Pmnb,id:mp-29087} |
RD_826103345071_000 | computation | Reference Data From Materials Project: {formula:Na6Mo11O36,spaceGroup:C2/c,id:mp-642881} |
RD_826111363724_000 | computation | Reference Data From Materials Project: {formula:BaRe2H12C3N6O11,spaceGroup:P2_1/c,id:mp-722880} |
RD_826114914044_000 | computation | Reference Data From Materials Project: {formula:Sr21(Cd2Bi9)2,spaceGroup:C2/m,id:mp-582108} |
RD_826120472533_000 | computation | Reference Data From Materials Project: {formula:Rb(OsO3)2,spaceGroup:Fd-3m,id:mp-5050} |
RD_826129554967_000 | computation | Reference Data From Materials Project: {formula:SmI2,spaceGroup:Pcab,id:mp-581941} |
RD_826133255524_000 | computation | Reference Data From Materials Project: {formula:Nd4Cu2O7,spaceGroup:C2/m,id:mp-556595} |
RD_826141067449_000 | computation | Reference Data From Materials Project: {formula:Ca3CuIrO6,spaceGroup:C2/c,id:mp-505151} |
RD_826150513843_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P321,id:mp-767988} |
RD_826185413972_000 | computation | Reference Data From Materials Project: {formula:LiTiSiO4,spaceGroup:Cmcm,id:mp-753349} |
RD_826193738627_000 | computation | Reference Data From Materials Project: {formula:Ag2Ge2O5,spaceGroup:P2_1/c,id:mp-554988} |
RD_826195921628_000 | computation | Reference Data From Materials Project: {formula:Pr(SiAu)2,spaceGroup:I4/mmm,id:mp-31202} |
RD_826225330259_000 | computation | Reference Data From Materials Project: {formula:TiRe2W,spaceGroup:Fm-3m,id:mp-865664} |
RD_826244533971_000 | computation | Reference Data From Materials Project: {formula:PmZnAu2,spaceGroup:Fm-3m,id:mp-862974} |
RD_826251473734_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:Fm-3m,id:mp-1055} |
RD_826261251563_000 | computation | Reference Data From Materials Project: {formula:CaVNiP2O9,spaceGroup:Pmcn,id:mp-25785} |
RD_826277211139_000 | computation | Reference Data From Materials Project: {formula:RbNO3,spaceGroup:P3_2,id:mp-614951} |
RD_826281307168_000 | computation | Reference Data From Materials Project: {formula:CrCu(PS3)2,spaceGroup:P2_1/c,id:mp-572465} |
RD_826303271449_000 | computation | CaZn in AFLOW crystal prototype A5B3_tI32_140_cl_ah (Cr5B3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_826306725509_000 | computation | Reference Data From Materials Project: {formula:LiLuPt2,spaceGroup:Fm-3m,id:mp-861652} |
RD_826313736116_000 | computation | Reference Data From Materials Project: {formula:RbZr6CCl15,spaceGroup:Pcmm,id:mp-567966} |
RD_826317205925_000 | computation | Reference Data From Materials Project: {formula:Ga,spaceGroup:Ccmm,id:mp-567540} |
RD_826326057485_000 | computation | Reference Data From Materials Project: {formula:Dy3SnC,spaceGroup:Pm-3m,id:mp-19899} |
RD_826334933375_000 | computation | Reference Data From Materials Project: {formula:CaO,spaceGroup:Fm-3m,id:mp-2605} |
RD_826351330302_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti6N2O11,spaceGroup:Cm,id:mp-755881} |
RD_826373087104_000 | computation | Reference Data From Materials Project: {formula:Y2Ti2S2O5,spaceGroup:I4/mmm,id:mp-25305} |
RD_826374320736_000 | computation | Reference Data From Materials Project: {formula:Y2Bi2O7,spaceGroup:P2_1,id:mp-772305} |
RD_826388591232_000 | computation | Reference Data From Materials Project: {formula:CrSi,spaceGroup:P2_13,id:mp-7576} |
RD_826392570940_000 | computation | Reference Data From Materials Project: {formula:Li24Ti7Cr5O36,spaceGroup:P1,id:mp-771354} |
RD_826401628821_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-780938} |
RD_826406075120_000 | computation | Reference Data From Materials Project: {formula:Pr3SiCuS7,spaceGroup:P6_3,id:mp-555893} |
RD_826407062368_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_826422054614_000 | computation | Reference Data From Materials Project: {formula:Pt3I8,spaceGroup:P4_12_12,id:mp-28320} |
RD_826433716609_000 | computation | Reference Data From Materials Project: {formula:Li(BiO2)3,spaceGroup:I2_13,id:mp-768971} |
RD_826456215951_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3803} |
RD_826461380854_000 | computation | Reference Data From Materials Project: {formula:Zr9Pt11,spaceGroup:I4/m,id:mp-30859} |
RD_826480059448_000 | computation | Reference Data From Materials Project: {formula:Pr4Se3(O5F3)2,spaceGroup:C2/c,id:mp-560263} |
RD_826498395971_000 | computation | Reference Data From Materials Project: {formula:BaBi4(IO2)2,spaceGroup:I4/mmm,id:mp-546846} |
RD_826505007330_000 | computation | Reference Data From Materials Project: {formula:Mn2GeSe4,spaceGroup:Pcmn,id:mp-640047} |
RD_826514151039_000 | computation | Reference Data From Materials Project: {formula:KNa3Al4(SiO4)4,spaceGroup:P6_3,id:mp-540861} |
RD_826518980375_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P2_1,id:mp-773759} |
RD_826524173048_000 | computation | Reference Data From Materials Project: {formula:LiAsRh2,spaceGroup:Fm-3m,id:mp-862335} |
RD_826524255579_000 | computation | Reference Data From Materials Project: {formula:RbH3WO7,spaceGroup:P-1,id:mp-569342} |
RD_826524632733_000 | computation | Reference Data From Materials Project: {formula:PaSnPd2,spaceGroup:Fm-3m,id:mp-862822} |
RD_826547075956_000 | computation | Reference Data From Materials Project: {formula:Na8TiO6,spaceGroup:P6_3cm,id:mp-764647} |
RD_826551743777_000 | computation | Reference Data From Materials Project: {formula:Li4Zr3O8,spaceGroup:P2/c,id:mp-765573} |
RD_826596867706_000 | computation | Reference Data From Materials Project: {formula:Sr2GaGeN,spaceGroup:P2_1/m,id:mp-867219} |
RD_826600493525_000 | computation | AgO in AFLOW crystal prototype AB_mP8_14_ad_e (metal-oxide; Ag1O1, ICSD #43741). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_826606551584_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3P4(HO4)4,spaceGroup:P2_1/c,id:mp-778628} |
RD_826614403996_000 | computation | Reference Data From Materials Project: {formula:Ba(GaO2)2,spaceGroup:P6_3,id:mp-680226} |
RD_826625427228_000 | computation | Reference Data From Materials Project: {formula:Na3InS3,spaceGroup:C2/c,id:mp-29375} |
RD_826644303834_000 | computation | Reference Data From Materials Project: {formula:La2S2O,spaceGroup:Pnma,id:mp-754794} |
RD_826644440899_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-557873} |
RD_826648783245_000 | computation | Reference Data From Materials Project: {formula:VFe(PO4)2,spaceGroup:R3,id:mp-770962} |
RD_826666741020_000 | computation | Reference Data From Materials Project: {formula:Sr2InF7,spaceGroup:P2_1/c,id:mp-14283} |
RD_826701685935_000 | computation | Reference Data From Materials Project: {formula:U3O8,spaceGroup:P-62m,id:mp-308} |
RD_826746946964_000 | computation | Reference Data From Materials Project: {formula:Sr2HoReO6,spaceGroup:Fm-3m,id:mp-7888} |
RD_826767066452_000 | computation | OV in AFLOW crystal prototype A5B3_aP32_2_10i_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_826782466081_000 | computation | Reference Data From Materials Project: {formula:Ni3S4,spaceGroup:Fd-3m,id:mp-1050} |
RD_826802060686_000 | computation | Reference Data From Materials Project: {formula:BaCu2Ge2O7,spaceGroup:Pnam,id:mp-542101} |
RD_826815102338_000 | computation | Reference Data From Materials Project: {formula:CaGeO3,spaceGroup:I4_1/a,id:mp-554549} |
RD_826815745189_000 | computation | Reference Data From Materials Project: {formula:LiTl2Rh,spaceGroup:Fm-3m,id:mp-861725} |
RD_826818002295_000 | computation | Reference Data From Materials Project: {formula:RbGeI3,spaceGroup:Pm-3m,id:mp-571458} |
RD_826819453670_000 | computation | Reference Data From Materials Project: {formula:CaCdSn,spaceGroup:P-62m,id:mp-568695} |
RD_826832013518_000 | computation | Reference Data From Materials Project: {formula:PrMg,spaceGroup:Pm-3m,id:mp-1548} |
RD_826843282589_000 | computation | Reference Data From Materials Project: {formula:CoI(NO)2,spaceGroup:Pmnb,id:mp-617167} |
RD_826863258638_000 | computation | Reference Data From Materials Project: {formula:Tb2Ti2O7,spaceGroup:P2_1,id:mp-779763} |
RD_826866984693_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:P6_3/mmc,id:mp-10173} |
RD_826901049147_000 | computation | Reference Data From Materials Project: {formula:LiMn7(O3F)3,spaceGroup:R3,id:mp-765039} |
RD_826908381508_000 | computation | Reference Data From Materials Project: {formula:SmZnRh,spaceGroup:Pmnb,id:mp-13376} |
RD_826913221327_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P6_3cm,id:mp-19267} |
RD_826913919230_000 | computation | Reference Data From Materials Project: {formula:BaVCdP2O9,spaceGroup:Pbca,id:mp-699566} |
RD_826923346576_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_826923479496_000 | computation | Reference Data From Materials Project: {formula:Mn3CrO8,spaceGroup:P4_332,id:mp-773946} |
RD_826943601075_000 | computation | Reference Data From Materials Project: {formula:Sr2Be2B2O7,spaceGroup:P-6c2,id:mp-556498} |
RD_826962708743_000 | computation | Reference Data From Materials Project: {formula:Li2AgF3,spaceGroup:P-3m1,id:mp-754466} |
RD_826995528094_000 | computation | Reference Data From Materials Project: {formula:LiV6O13,spaceGroup:P-1,id:mp-542050} |
RD_826996557706_000 | computation | Reference Data From Materials Project: {formula:Mn2PC11SO8F9,spaceGroup:P2_1/c,id:mp-699914} |
RD_827023845050_000 | computation | Reference Data From Materials Project: {formula:Cd2SiO4,spaceGroup:Fd-3m,id:mp-560842} |
RD_827040751135_000 | computation | Reference Data From Materials Project: {formula:TaTe5Pt,spaceGroup:Cmcm,id:mp-14815} |
RD_827051370798_000 | computation | Reference Data From Materials Project: {formula:Li21Si5,spaceGroup:F-43m,id:mp-29720} |
RD_827052522945_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr4Cu(HO4)4,spaceGroup:P-1,id:mp-603267} |
RD_827054257706_000 | computation | Reference Data From Materials Project: {formula:Li5Co5(SnO6)2,spaceGroup:C2,id:mp-769805} |
RD_827054900212_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P-43m,id:mp-571653} |
RD_827081937058_000 | computation | Reference Data From Materials Project: {formula:Ca2Mn3P3H6O17,spaceGroup:P2_1/c,id:mp-735626} |
RD_827104372553_000 | computation | Reference Data From Materials Project: {formula:Ce8C8Cl5,spaceGroup:P2_1/c,id:mp-583042} |
RD_827107593422_000 | computation | Reference Data From Materials Project: {formula:KLaGeS4,spaceGroup:P2_1,id:mp-559043} |
RD_827111807037_000 | computation | Reference Data From Materials Project: {formula:PrBr3,spaceGroup:P6_3/m,id:mp-23221} |
RD_827129616642_000 | computation | Reference Data From Materials Project: {formula:Na8SnO6,spaceGroup:P6_3cm,id:mp-761931} |
RD_827136721757_000 | computation | Reference Data From Materials Project: {formula:Mn(HO)2,spaceGroup:P1,id:mp-625717} |
RD_827141134975_000 | computation | Reference Data From Materials Project: {formula:Li12Mn3VP4(CO7)4,spaceGroup:Pm,id:mp-767666} |
RD_827152451779_000 | computation | Reference Data From Materials Project: {formula:BeW2Cl,spaceGroup:Fm-3m,id:mp-631535} |
RD_827170878322_000 | computation | Reference Data From Materials Project: {formula:LiNi4O4F,spaceGroup:I4/mmm,id:mp-765814} |
RD_827172797437_000 | computation | Reference Data From Materials Project: {formula:Yb3Pt4,spaceGroup:R-3,id:mp-571358} |
RD_827188489919_000 | computation | Reference Data From Materials Project: {formula:MnHgC4(SeN)4,spaceGroup:I-4,id:mp-543031} |
RD_827206462839_000 | computation | Reference Data From Materials Project: {formula:Mn2SiS4,spaceGroup:Pcmn,id:mp-5056} |
RD_827232638160_000 | computation | Reference Data From Materials Project: {formula:Dy3BWO9,spaceGroup:P6_3,id:mp-645246} |
RD_827239642491_000 | computation | Reference Data From Materials Project: {formula:W5O12F,spaceGroup:Pbmm,id:mp-767560} |
RD_827249777805_000 | computation | Reference Data From Materials Project: {formula:Ti2Mn(PO4)3,spaceGroup:R-3c,id:mp-765265} |
RD_827289471342_000 | computation | Reference Data From Materials Project: {formula:BaLiGe2,spaceGroup:Pmnb,id:mp-13140} |
RD_827293193146_000 | computation | Reference Data From Materials Project: {formula:MgPt,spaceGroup:P2_13,id:mp-12651} |
RD_827319071308_000 | computation | Reference Data From Materials Project: {formula:Ti3In,spaceGroup:P6_3/mmc,id:mp-866046} |
RD_827363499748_000 | computation | Reference Data From Materials Project: {formula:RbPH3O4F,spaceGroup:Pna2_1,id:mp-761252} |
RD_827364173781_000 | computation | Reference Data From Materials Project: {formula:Ba2Na(NiO2)3,spaceGroup:Fmmm,id:mp-19397} |
RD_827366670605_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CoO8,spaceGroup:P2_1,id:mp-762595} |
RD_827373663213_000 | computation | Reference Data From Materials Project: {formula:SmTlAg2,spaceGroup:Fm-3m,id:mp-867876} |
RD_827374022505_000 | computation | Reference Data From Materials Project: {formula:Cs2Bi4O7,spaceGroup:C2/c,id:mp-555117} |
RD_827380857144_000 | computation | Reference Data From Materials Project: {formula:Ag7AsS6,spaceGroup:P2_13,id:mp-15077} |
RD_827408157460_000 | computation | Reference Data From Materials Project: {formula:BaAs3,spaceGroup:C2/m,id:mp-15325} |
RD_827411924084_000 | computation | Reference Data From Materials Project: {formula:SrVClO3,spaceGroup:Pmcn,id:mp-565869} |
RD_827411970300_000 | computation | Reference Data From Materials Project: {formula:KPrGeSe4,spaceGroup:P2_1,id:mp-12012} |
RD_827434584631_000 | computation | Reference Data From Materials Project: {formula:MnV2O4,spaceGroup:Fd-3m,id:mp-640173} |
RD_827455085824_000 | computation | Reference Data From Materials Project: {formula:BeH8(ClO2)2,spaceGroup:P2_1/c,id:mp-23776} |
RD_827461620234_000 | computation | Reference Data From Materials Project: {formula:NaSm3Ti2(SbO7)2,spaceGroup:P2/c,id:mp-40685} |
RD_827479180333_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_691572208744_000 and ClusterEnergyAndForces_5atom_Si__TE_691572208744_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_827481643343_000 | computation | Reference Data From Materials Project: {formula:KNb2PS10,spaceGroup:Pbc2_1,id:mp-542972} |
RD_827491392073_000 | computation | Reference Data From Materials Project: {formula:Li2BiO3,spaceGroup:C2/c,id:mp-753544} |
RD_827494601261_000 | computation | Reference Data From Materials Project: {formula:LiVBO4,spaceGroup:I-4,id:mp-770986} |
RD_827514460791_000 | computation | OV in AFLOW crystal prototype A5B2_oP14_59_a2e_e (O5V2, ICSD #60767). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_827518384041_000 | computation | Reference Data From Materials Project: {formula:NaNd(SO4)2,spaceGroup:P-1,id:mp-866078} |
RD_827520388563_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_674458718240_000 and ClusterEnergyAndForces_4atom_Si__TE_674458718240_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_827524524731_000 | computation | Reference Data From Materials Project: {formula:CsF,spaceGroup:Fm-3m,id:mp-1784} |
RD_827556564989_000 | computation | Reference Data From Materials Project: {formula:CsCSN,spaceGroup:Pmnb,id:mp-614311} |
RD_827579846281_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Fd-3m,id:mp-3536} |
RD_827586115034_000 | computation | Reference Data From Materials Project: {formula:Tb12(OsC3)5,spaceGroup:P-62m,id:mp-541859} |
RD_827592278536_000 | computation | Reference Data From Materials Project: {formula:Gd6Ta4Al43,spaceGroup:P6_3/mcm,id:mp-680956} |
RD_827600796967_000 | computation | Reference Data From Materials Project: {formula:Na3Bi2H42C18I9(N2O3)3,spaceGroup:P-1,id:mp-738637} |
RD_827610252809_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_826974032831_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_826974032831_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_827659945098_000 | computation | Reference Data From Materials Project: {formula:EuAl2,spaceGroup:Fd-3m,id:mp-20111} |
RD_827661668790_000 | computation | Reference Data From Materials Project: {formula:Ti3N2O3,spaceGroup:Cmc2_1,id:mp-755047} |
RD_827687602310_000 | computation | Reference Data From Materials Project: {formula:Ba3Sb4O,spaceGroup:P2_1/c,id:mp-555414} |
RD_827736667152_000 | computation | Reference Data From Materials Project: {formula:Sr2MnWO6,spaceGroup:P2_1/c,id:mp-19315} |
RD_827741398503_000 | computation | Reference Data From Materials Project: {formula:NaMnO2,spaceGroup:P6_3/mmc,id:mp-971647} |
RD_827774030074_000 | computation | Reference Data From Materials Project: {formula:Sm4I6O,spaceGroup:P6_3mc,id:mp-558423} |
RD_827776588765_000 | computation | Reference Data From Materials Project: {formula:CsRe6S8Br3,spaceGroup:P2_1/c,id:mp-669564} |
RD_827797400947_000 | computation | Reference Data From Materials Project: {formula:Ho(CoB)2,spaceGroup:I4/mmm,id:mp-573995} |
RD_827798204890_000 | computation | Reference Data From Materials Project: {formula:YbSbPd,spaceGroup:F-43m,id:mp-10981} |
RD_827805435186_000 | computation | Reference Data From Materials Project: {formula:InPd3,spaceGroup:Pm-3m,id:mp-31337} |
RD_827825572050_000 | computation | Reference Data From Materials Project: {formula:LiPt7,spaceGroup:Fm-3m,id:mp-30765} |
RD_827830997317_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-569416} |
RD_827834958972_000 | computation | Reference Data From Materials Project: {formula:P2H6C5N2Cl4O,spaceGroup:P2_1/c,id:mp-605047} |
RD_827840895890_000 | computation | Reference Data From Materials Project: {formula:CaAgAs,spaceGroup:P-62m,id:mp-5615} |
RD_827877518980_000 | computation | Reference Data From Materials Project: {formula:CsDyZnTe3,spaceGroup:Cmcm,id:mp-510462} |
RD_827878934265_000 | computation | Reference Data From Materials Project: {formula:U2N3,spaceGroup:Ia3,id:mp-22387} |
RD_827891122330_000 | computation | Reference Data From Materials Project: {formula:MnSbS2Cl,spaceGroup:Pmnb,id:mp-555844} |
RD_827891957276_000 | computation | Reference Data From Materials Project: {formula:CeCl3,spaceGroup:P6_3/m,id:mp-582011} |
RD_827896306079_000 | computation | Reference Data From Materials Project: {formula:Ca2Si,spaceGroup:Pmnb,id:mp-2517} |
RD_827899289341_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P1,id:mp-849423} |
RD_827913044605_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-764114} |
RD_827915605710_000 | computation | Reference Data From Materials Project: {formula:Er3(AlNi3)2,spaceGroup:Im-3m,id:mp-17141} |
RD_827916223053_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779980} |
RD_827918990068_000 | computation | Reference Data From Materials Project: {formula:Mg3H4O5,spaceGroup:P-3m1,id:mp-30245} |
RD_827926158252_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_827932004140_000 | computation | Reference Data From Materials Project: {formula:NbO,spaceGroup:P4/mmm,id:mp-634965} |
RD_827941765439_000 | computation | Reference Data From Materials Project: {formula:LiPN2,spaceGroup:I-42d,id:mp-3524} |
RD_827946213713_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-758856} |
RD_827949792842_000 | computation | Reference Data From Materials Project: {formula:Cr2SiO4,spaceGroup:Fddd,id:mp-18800} |
RD_827964716225_000 | computation | Reference Data From Materials Project: {formula:LiZnN,spaceGroup:F-43m,id:mp-7575} |
RD_827964877050_000 | computation | Reference Data From Materials Project: {formula:YB2C,spaceGroup:P4_2/mbc,id:mp-9880} |
RD_827973289489_000 | computation | Reference Data From Materials Project: {formula:Li7Ti3(SiO6)2,spaceGroup:C2/m,id:mp-766202} |
RD_827996864370_000 | computation | Reference Data From Materials Project: {formula:NbTl(BO3)2,spaceGroup:Pbn2_1,id:mp-559057} |
RD_828001461630_000 | computation | Reference Data From Materials Project: {formula:Nd5Ge4,spaceGroup:Pnam,id:mp-172} |
RD_828006196323_000 | computation | Reference Data From Materials Project: {formula:Na3(FeS2)2,spaceGroup:Pnma,id:mp-505351} |
RD_828013404513_000 | computation | Reference Data From Materials Project: {formula:Ni2RhS4,spaceGroup:Imcm,id:mp-675691} |
RD_828027887741_000 | computation | Reference Data From Materials Project: {formula:Sm2Ga9Ru5,spaceGroup:I4/mmm,id:mp-622848} |
RD_828055299812_000 | computation | Reference Data From Materials Project: {formula:La2CoIrO6,spaceGroup:P2_1/c,id:mp-18862} |
RD_828059058611_000 | computation | Reference Data From Materials Project: {formula:Al,spaceGroup:Fm-3m,id:mp-134} |
RD_828099074601_000 | computation | Reference Data From Materials Project: {formula:SrPd3O4,spaceGroup:Pm-3n,id:mp-7561} |
RD_828143805618_000 | computation | Reference Data From Materials Project: {formula:Mn4OF6,spaceGroup:P4_2/nmc,id:mp-764259} |
RD_828152864153_000 | computation | Reference Data From Materials Project: {formula:BaPbO3,spaceGroup:C2/m,id:mp-20461} |
RD_828166811546_000 | computation | Reference Data From Materials Project: {formula:NiSb2,spaceGroup:Pmnn,id:mp-19895} |
RD_828210333797_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_828219406780_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:P-6m2,id:mp-637232} |
RD_828224899508_000 | computation | BC in AFLOW crystal prototype AB5_hP6_156_a_a2b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_828239678431_000 | computation | Reference Data From Materials Project: {formula:CrPC5Br3O5,spaceGroup:P-1,id:mp-615503} |
RD_828241197197_000 | computation | Reference Data From Materials Project: {formula:Tm2Sb2O7,spaceGroup:Ima2,id:mp-753830} |
RD_828273351468_000 | computation | Reference Data From Materials Project: {formula:Li4TiMn8O18,spaceGroup:Pb2_1m,id:mp-769509} |
RD_828284247299_000 | computation | Reference Data From Materials Project: {formula:ZnGeAs2,spaceGroup:I-42d,id:mp-4008} |
RD_828289769738_000 | computation | Reference Data From Materials Project: {formula:Hf6CoBi2,spaceGroup:P-62m,id:mp-31383} |
RD_828320585098_000 | computation | Reference Data From Materials Project: {formula:AsCSF11,spaceGroup:P2_1/c,id:mp-561235} |
RD_828332359010_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_828334284916_000 | computation | Reference Data From Materials Project: {formula:K2NiAs2,spaceGroup:Cmcm,id:mp-9673} |
RD_828361429321_000 | computation | Reference Data From Materials Project: {formula:TmAl4Ni,spaceGroup:Ccmm,id:mp-16518} |
RD_828378030902_000 | computation | Reference Data From Materials Project: {formula:PrTlO3,spaceGroup:Pm-3m,id:mp-754046} |
RD_828398133208_000 | computation | Reference Data From Materials Project: {formula:La2SiO5,spaceGroup:C2/c,id:mp-771045} |
RD_828399535989_000 | computation | Reference Data From Materials Project: {formula:Ce(MnAl2)4,spaceGroup:I4/mmm,id:mp-16487} |
RD_828407293964_000 | computation | Reference Data From Materials Project: {formula:CaBi2O5,spaceGroup:C2/c,id:mp-772874} |
RD_828423310537_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_828424283741_000 | computation | Reference Data From Materials Project: {formula:Al13Si5H14Cl(O17F2)2,spaceGroup:P1,id:mp-534982} |
RD_828440155172_000 | computation | Reference Data From Materials Project: {formula:YCBr,spaceGroup:Pmmn,id:mp-37919} |
RD_828443651718_000 | computation | Reference Data From Materials Project: {formula:K2FeO4,spaceGroup:Pmnb,id:mp-19320} |
RD_828444499149_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(RuO4)3,spaceGroup:P6_3mc,id:mp-542286} |
RD_828445570242_000 | computation | Reference Data From Materials Project: {formula:FeP3H18C6(SO)6,spaceGroup:C2/c,id:mp-746355} |
RD_828449831868_000 | computation | Reference Data From Materials Project: {formula:CsUV3O11,spaceGroup:P2_1/c,id:mp-699604} |
RD_828457700657_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:C2,id:mp-766672} |
RD_828466885822_000 | computation | Reference Data From Materials Project: {formula:ZnSnSb2,spaceGroup:I-42d,id:mp-4756} |
RD_828475254452_000 | computation | Reference Data From Materials Project: {formula:Li4VS4,spaceGroup:Pnma,id:mp-768414} |
RD_828484623391_000 | computation | Reference Data From Materials Project: {formula:CsErSiS4,spaceGroup:P2_12_12_1,id:mp-16972} |
RD_828513429318_000 | computation | Reference Data From Materials Project: {formula:NaV4O10,spaceGroup:C2/m,id:mp-764755} |
RD_828514517936_000 | computation | Reference Data From Materials Project: {formula:Zr5P7Pd9,spaceGroup:C2mm,id:mp-29932} |
RD_828518371508_000 | computation | Reference Data From Materials Project: {formula:VSb2O5,spaceGroup:C2/c,id:mp-19243} |
RD_828522213644_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:R-3m,id:mp-569595} |
RD_828540174504_000 | computation | Reference Data From Materials Project: {formula:Dy2Ti2O7,spaceGroup:P-1,id:mp-676874} |
RD_828545468704_000 | computation | Reference Data From Materials Project: {formula:KSO3,spaceGroup:P321,id:mp-558546} |
RD_828546843647_000 | computation | Reference Data From Materials Project: {formula:NbInSe2,spaceGroup:P-6m2,id:mp-20279} |
RD_828552613946_000 | computation | Reference Data From Materials Project: {formula:PICl6,spaceGroup:P-42_1m,id:mp-27824} |
RD_828562674227_000 | computation | Reference Data From Materials Project: {formula:LaOs2,spaceGroup:Fd-3m,id:mp-1768} |
RD_828562864489_000 | computation | Reference Data From Materials Project: {formula:Ho3InN,spaceGroup:Pm-3m,id:mp-31057} |
RD_828580088092_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:P3_121,id:mp-733} |
RD_828580414330_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_897266252848_000 and ClusterEnergyAndForces_6atom_Si__TE_897266252848_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_828622608424_000 | computation | Reference Data From Materials Project: {formula:K2Mn3V2(HO5)2,spaceGroup:C2/m,id:mp-762295} |
RD_828637854047_000 | computation | BrCl in AFLOW crystal prototype AB_oC8_36_a_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_828643161396_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(PO3)6,spaceGroup:C2/c,id:mp-761457} |
RD_828644531025_000 | computation | Reference Data From Materials Project: {formula:Na2SbAu,spaceGroup:Cmcm,id:mp-7774} |
RD_828646300323_000 | computation | Reference Data From Materials Project: {formula:Rb2PtC2,spaceGroup:P-3m1,id:mp-10919} |
RD_828648628045_000 | computation | Reference Data From Materials Project: {formula:ScPaRu2,spaceGroup:Fm-3m,id:mp-867804} |
RD_828655054367_000 | computation | Reference Data From Materials Project: {formula:Rb2Be2O3,spaceGroup:P4_32_12,id:mp-771976} |
RD_828681126619_000 | computation | Reference Data From Materials Project: {formula:MnS2,spaceGroup:Pa3,id:mp-1455} |
RD_828696791226_000 | computation | Reference Data From Materials Project: {formula:La3BWO9,spaceGroup:P6_3,id:mp-614369} |
RD_828718000113_000 | computation | Reference Data From Materials Project: {formula:TmMg,spaceGroup:Pm-3m,id:mp-1505} |
RD_828748942394_000 | computation | Reference Data From Materials Project: {formula:Eu8C4I9N7,spaceGroup:P3m1,id:mp-684011} |
RD_828753145875_000 | computation | Reference Data From Materials Project: {formula:HfSO,spaceGroup:P2_13,id:mp-7787} |
RD_828757303560_000 | computation | Reference Data From Materials Project: {formula:Sr(H2O3)2,spaceGroup:C2/c,id:mp-625821} |
RD_828771317062_000 | computation | Reference Data From Materials Project: {formula:GdGeRu,spaceGroup:Pmnb,id:mp-19714} |
RD_828801594521_000 | computation | Reference Data From Materials Project: {formula:Na2V13O22,spaceGroup:Cmce,id:mp-764069} |
RD_828804585598_000 | computation | Reference Data From Materials Project: {formula:Li2V3FeO8,spaceGroup:P4_32_12,id:mp-775461} |
RD_828809577878_000 | computation | Reference Data From Materials Project: {formula:H12Cl2O13,spaceGroup:P2_1/c,id:mp-720382} |
RD_828809845937_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmnm,id:mp-561351} |
RD_828823618571_000 | computation | Reference Data From Materials Project: {formula:BaP4O11,spaceGroup:P2_1/c,id:mp-849230} |
RD_828841762831_000 | computation | Reference Data From Materials Project: {formula:PrCu5,spaceGroup:P6/mmm,id:mp-2462} |
RD_828847315504_000 | computation | Reference Data From Materials Project: {formula:CeO,spaceGroup:Fm-3m,id:mp-10688} |
RD_828870775118_000 | computation | Reference Data From Materials Project: {formula:Li4Sb2C4SO16,spaceGroup:P1,id:mp-775852} |
RD_828886851279_000 | computation | Reference Data From Materials Project: {formula:PaAgTe2,spaceGroup:Fm-3m,id:mp-864791} |
RD_828891321842_000 | computation | Reference Data From Materials Project: {formula:RbB5O8,spaceGroup:Pbca,id:mp-561814} |
RD_828902573057_000 | computation | Reference Data From Materials Project: {formula:Mn3B7IO13,spaceGroup:Pbc2_1,id:mp-31917} |
RD_828911978545_000 | computation | Reference Data From Materials Project: {formula:H3Ru3C10ClO9,spaceGroup:Pnma,id:mp-707771} |
RD_828924593402_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-31c,id:mp-556464} |
RD_828924731059_000 | computation | Reference Data From Materials Project: {formula:Mo8O23,spaceGroup:P2/c,id:mp-579184} |
RD_828925004815_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6SO12,spaceGroup:I-43m,id:mp-8877} |
RD_828933768046_000 | computation | Reference Data From Materials Project: {formula:Sr21(Mn2Sb9)2,spaceGroup:C2/m,id:mp-581855} |
RD_828965124986_000 | computation | Reference Data From Materials Project: {formula:USe3,spaceGroup:P2_1/m,id:mp-9429} |
RD_828972144379_000 | computation | Reference Data From Materials Project: {formula:NaAcTl2,spaceGroup:Fm-3m,id:mp-865090} |
RD_828981229523_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_1/amd,id:mp-553993} |
RD_828993809251_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(HO5)2,spaceGroup:P1,id:mp-765059} |
RD_828995268617_000 | computation | Reference Data From Materials Project: {formula:TiCo(PO4)2,spaceGroup:P2_1/m,id:mp-761654} |
RD_829000101007_000 | computation | Reference Data From Materials Project: {formula:KLi6BiO6,spaceGroup:R-3m,id:mp-23582} |
RD_829002159291_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)2,spaceGroup:C2/c,id:mp-850118} |
RD_829013370649_000 | computation | Reference Data From Materials Project: {formula:Ta11O2,spaceGroup:P1,id:mp-673681} |
RD_829027606963_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1,id:mp-769278} |
RD_829028605921_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnAs)2,spaceGroup:P-3m1,id:mp-7770} |
RD_829051556742_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)4,spaceGroup:P1,id:mp-632692} |
RD_829057587592_000 | computation | Reference Data From Materials Project: {formula:K3NaP2(O3F)2,spaceGroup:P-3m1,id:mp-7257} |
RD_829061680632_000 | computation | Reference Data From Materials Project: {formula:Sc4Ge6Rh7,spaceGroup:Im-3m,id:mp-541558} |
RD_829104088370_000 | computation | Reference Data From Materials Project: {formula:CaPd,spaceGroup:Pm-3m,id:mp-213} |
RD_829106658141_000 | computation | Reference Data From Materials Project: {formula:Tm2MnOs,spaceGroup:Fm-3m,id:mp-865451} |
RD_829126185303_000 | computation | Reference Data From Materials Project: {formula:Rb2Se5,spaceGroup:P2_12_12_1,id:mp-620372} |
RD_829137415194_000 | computation | Reference Data From Materials Project: {formula:NaTl2Cd,spaceGroup:Fm-3m,id:mp-865127} |
RD_829153967255_000 | computation | Reference Data From Materials Project: {formula:TmInPt,spaceGroup:P-62m,id:mp-20103} |
RD_829165843235_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_611058796574_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_611058796574_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_829174787159_000 | computation | Reference Data From Materials Project: {formula:Ga(MoS2)4,spaceGroup:F-43m,id:mp-2885} |
RD_829175729164_000 | computation | Reference Data From Materials Project: {formula:SF4,spaceGroup:I-42m,id:mp-33107} |
RD_829190242968_000 | computation | Reference Data From Materials Project: {formula:LiGaRh2,spaceGroup:Fm-3m,id:mp-862730} |
RD_829194596944_000 | computation | Reference Data From Materials Project: {formula:Li24TiCr11O36,spaceGroup:C2,id:mp-780842} |
RD_829216369263_000 | computation | Reference Data From Materials Project: {formula:UH12(NO7)2,spaceGroup:Cmc2_1,id:mp-720789} |
RD_829270158373_000 | computation | FeTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
RD_829275325586_000 | computation | Reference Data From Materials Project: {formula:La3CuS3O2,spaceGroup:Pmcn,id:mp-555681} |
RD_829276448940_000 | computation | Reference Data From Materials Project: {formula:CsAlF4,spaceGroup:I4/mcm,id:mp-14866} |
RD_829306614596_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(PO4)3,spaceGroup:R-3,id:mp-504228} |
RD_829308437763_000 | computation | Reference Data From Materials Project: {formula:Li2CuPCO7,spaceGroup:P2_1/m,id:mp-25456} |
RD_829323315941_000 | computation | Reference Data From Materials Project: {formula:PuAl4,spaceGroup:Imma,id:mp-542776} |
RD_829327662973_000 | computation | Reference Data From Materials Project: {formula:Pm,spaceGroup:P6_3/mmc,id:mp-867200} |
RD_829334789087_000 | computation | Reference Data From Materials Project: {formula:CuSnH12(NO3)2,spaceGroup:P-1,id:mp-696152} |
RD_829337612894_000 | computation | Reference Data From Materials Project: {formula:ErTe,spaceGroup:Fm-3m,id:mp-1280} |
RD_829342987416_000 | computation | Reference Data From Materials Project: {formula:Na5(NiO2)8,spaceGroup:P-1,id:mp-765844} |
RD_829348930068_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765307} |
RD_829357404713_000 | computation | Reference Data From Materials Project: {formula:Sm3GaO6,spaceGroup:Ccm2_1,id:mp-31110} |
RD_829373072552_000 | computation | Reference Data From Materials Project: {formula:TlFeSe2,spaceGroup:C2/m,id:mp-9810} |
RD_829379500851_000 | computation | Reference Data From Materials Project: {formula:Ba3NaIr2O9,spaceGroup:P6_3/mmc,id:mp-21876} |
RD_829385510435_000 | computation | Reference Data From Materials Project: {formula:Lu6Sb2Mo,spaceGroup:P-62m,id:mp-11755} |
RD_829387212858_000 | computation | Reference Data From Materials Project: {formula:TbRh2,spaceGroup:Fd-3m,id:mp-1310} |
RD_829410012006_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_829414181558_000 | computation | Reference Data From Materials Project: {formula:LiCo8O9,spaceGroup:P-1,id:mp-772385} |
RD_829425224857_000 | computation | Reference Data From Materials Project: {formula:LuN,spaceGroup:Fm-3m,id:mp-1102} |
RD_829442982712_000 | computation | Reference Data From Materials Project: {formula:MgPS3,spaceGroup:C2/m,id:mp-675651} |
RD_829469403166_000 | computation | Reference Data From Materials Project: {formula:Na2Cr7O14,spaceGroup:R-3m,id:mp-780837} |
RD_829483614798_000 | computation | Reference Data From Materials Project: {formula:Ga2FeS4,spaceGroup:P-3m1,id:mp-20793} |
RD_829486852948_000 | computation | Reference Data From Materials Project: {formula:CeB2Rh3,spaceGroup:P6/mmm,id:mp-5757} |
RD_829499365789_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:P6_3/mmc,id:mp-165} |
RD_829509754743_000 | computation | Reference Data From Materials Project: {formula:DyAsO4,spaceGroup:I4_1/amd,id:mp-5632} |
RD_829512037659_000 | computation | Reference Data From Materials Project: {formula:Tb2BaO4,spaceGroup:Pmnb,id:mp-18258} |
RD_829513440510_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
RD_829538079803_000 | computation | Reference Data From Materials Project: {formula:La4Re6O19,spaceGroup:I23,id:mp-4802} |
RD_829544871898_000 | computation | Reference Data From Materials Project: {formula:Yb(MnGe)2,spaceGroup:I4/mmm,id:mp-20670} |
RD_829553291397_000 | computation | Reference Data From Materials Project: {formula:Li2VCr3O8,spaceGroup:P1,id:mp-769577} |
RD_829553613310_000 | computation | Reference Data From Materials Project: {formula:LiN3,spaceGroup:C2/m,id:mp-2659} |
RD_829556025316_000 | computation | Reference Data From Materials Project: {formula:Co23O32,spaceGroup:P1,id:mp-705564} |
RD_829586198890_000 | computation | Reference Data From Materials Project: {formula:Lu3Mn3Ga2Si,spaceGroup:P-62m,id:mp-568631} |
RD_829594265525_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5(PO4)6,spaceGroup:P1,id:mp-762470} |
RD_829630387737_000 | computation | Reference Data From Materials Project: {formula:ScCd3,spaceGroup:P6_3/mmc,id:mp-30494} |
RD_829648848616_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:P6_3/m,id:mp-582819} |
RD_829652050621_000 | computation | Reference Data From Materials Project: {formula:Cr4Cu3(PO4)6,spaceGroup:P-1,id:mp-505800} |
RD_829656052333_000 | computation | Reference Data From Materials Project: {formula:Ba3Si23,spaceGroup:Pm-3n,id:mp-30186} |
RD_829666364323_000 | computation | Reference Data From Materials Project: {formula:RbLaTa2O7,spaceGroup:P4/mmm,id:mp-541600} |
RD_829685136050_000 | computation | Reference Data From Materials Project: {formula:TmSiCu,spaceGroup:P6_3/mmc,id:mp-8123} |
RD_829712584633_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_829717986329_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:C2/m,id:mp-778013} |
RD_829720344712_000 | computation | Reference Data From Materials Project: {formula:Li4V2Co3Cu3O16,spaceGroup:Cm,id:mp-763156} |
RD_829725749712_000 | computation | Reference Data From Materials Project: {formula:YBiPd2,spaceGroup:Fm-3m,id:mp-30465} |
RD_829731924101_000 | computation | Reference Data From Materials Project: {formula:PH6SN3,spaceGroup:Pbca,id:mp-707324} |
RD_829734581762_000 | computation | Reference Data From Materials Project: {formula:Ti2CoRe,spaceGroup:Fm-3m,id:mp-861641} |
RD_829750516331_000 | computation | Reference Data From Materials Project: {formula:Cs3Na2SnP3,spaceGroup:Ccme,id:mp-17707} |
RD_829763382084_000 | computation | Reference Data From Materials Project: {formula:NaMo3P3O16,spaceGroup:P-1,id:mp-541304} |
RD_829764630613_000 | computation | Reference Data From Materials Project: {formula:Ca16MgAl14Si9O56,spaceGroup:P1,id:mp-686347} |
RD_829828409048_000 | computation | Ar 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_829829070458_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe3(SbO8)2,spaceGroup:Cm,id:mp-775891} |
RD_829861114423_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_829871661642_000 | computation | Reference Data From Materials Project: {formula:CeTl5Fe2(NO2)12,spaceGroup:Pn3,id:mp-579665} |
RD_829871838288_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V3Ni3O16,spaceGroup:P1,id:mp-770247} |
RD_829878018067_000 | computation | Reference Data From Materials Project: {formula:TiTc,spaceGroup:Pm-3m,id:mp-11573} |
RD_829914671894_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:P4_2/mnm,id:mp-756131} |
RD_829921176372_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:Pbna,id:mp-542309} |
RD_829922460258_000 | computation | Reference Data From Materials Project: {formula:Li(NiO2)2,spaceGroup:Fd-3m,id:mp-632491} |
RD_829923072084_000 | computation | Reference Data From Materials Project: {formula:SrVO3,spaceGroup:Pm-3m,id:mp-18717} |
RD_829934963305_000 | computation | Reference Data From Materials Project: {formula:Tl2Ge2O7,spaceGroup:Fd-3m,id:mp-755159} |
RD_829943969795_000 | computation | Reference Data From Materials Project: {formula:Sr5As3ClO12,spaceGroup:P6_3/m,id:mp-559965} |
RD_829956279606_000 | computation | Reference Data From Materials Project: {formula:RbScO2,spaceGroup:P6_3/mmc,id:mp-7650} |
RD_829960391313_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO3)4,spaceGroup:P-1,id:mp-763769} |
RD_829969319790_000 | computation | Reference Data From Materials Project: {formula:HN,spaceGroup:Pncm,id:mp-23922} |
RD_829982645572_000 | computation | Reference Data From Materials Project: {formula:FeCu2(CN)6,spaceGroup:F-43m,id:mp-22413} |
RD_829987665290_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:C2,id:mp-850762} |
RD_829994527711_000 | computation | Reference Data From Materials Project: {formula:RbDy2CuSe4,spaceGroup:Cmcm,id:mp-16118} |
RD_829997840823_000 | computation | Reference Data From Materials Project: {formula:ScAu,spaceGroup:Pm-3m,id:mp-11256} |
RD_830013515429_000 | computation | Reference Data From Materials Project: {formula:KLi6TaO6,spaceGroup:R-3m,id:mp-9059} |
RD_830016581534_000 | computation | Reference Data From Materials Project: {formula:MgCoO3,spaceGroup:R-3,id:mp-761524} |
RD_830020062053_000 | computation | Reference Data From Materials Project: {formula:Sr2ZnReO6,spaceGroup:P2_1/c,id:mp-559614} |
RD_830034641844_000 | computation | Reference Data From Materials Project: {formula:ScPd,spaceGroup:Pm-3m,id:mp-2781} |
RD_830055924128_000 | computation | Reference Data From Materials Project: {formula:Al6Ru,spaceGroup:Cmcm,id:mp-16529} |
RD_830107030504_000 | computation | Reference Data From Materials Project: {formula:Li4MnCu3(PO4)4,spaceGroup:Pm,id:mp-767040} |
RD_830126104835_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
RD_830129900244_000 | computation | Reference Data From Materials Project: {formula:RhN2,spaceGroup:P2_1/c,id:mp-567617} |
RD_830163117613_000 | computation | Reference Data From Materials Project: {formula:TiSn(PO4)2,spaceGroup:P2_1/m,id:mp-760599} |
RD_830169130779_000 | computation | Reference Data From Materials Project: {formula:Ca3(SiIr)4,spaceGroup:I-43m,id:mp-11176} |
RD_830175948402_000 | computation | Reference Data From Materials Project: {formula:CdAs2,spaceGroup:I4_122,id:mp-471} |
RD_830185299597_000 | computation | Reference Data From Materials Project: {formula:LiLa2Ti2CrO9,spaceGroup:P2_1,id:mp-767799} |
RD_830193785902_000 | computation | Reference Data From Materials Project: {formula:NaNiO2,spaceGroup:C2/m,id:mp-19149} |
RD_830194018702_000 | computation | Reference Data From Materials Project: {formula:MgH2SeO5,spaceGroup:C2/c,id:mp-23966} |
RD_830199454397_000 | computation | Reference Data From Materials Project: {formula:Co2P,spaceGroup:Pmnb,id:mp-22204} |
RD_830203788625_000 | computation | Reference Data From Materials Project: {formula:Zr3N2O3,spaceGroup:Cm,id:mp-755132} |
RD_830224578439_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(PO4)3,spaceGroup:C2/m,id:mp-32366} |
RD_830224787179_000 | computation | Reference Data From Materials Project: {formula:LiMnVP2(HO5)2,spaceGroup:P1,id:mp-765103} |
RD_830227552167_000 | computation | Reference Data From Materials Project: {formula:Th(FeP3)4,spaceGroup:Im3,id:mp-9619} |
RD_830233132116_000 | computation | Reference Data From Materials Project: {formula:Li2Si8Cu2O19,spaceGroup:P1,id:mp-757077} |
RD_830237566129_000 | computation | Reference Data From Materials Project: {formula:PH11C(NO2)2,spaceGroup:P2_1/c,id:mp-722382} |
RD_830254627503_000 | computation | Reference Data From Materials Project: {formula:NaCa3Fe4(SiO3)8,spaceGroup:C2,id:mp-705483} |
RD_830271774222_000 | computation | MoS in AFLOW crystal prototype AB2_hR3_166_a_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_830273656463_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763078} |
RD_830281445805_000 | computation | Reference Data From Materials Project: {formula:Ba3CoRu2O9,spaceGroup:P6_3/mmc,id:mp-19058} |
RD_830294607815_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CuO8,spaceGroup:Cc,id:mp-772456} |
RD_830300034709_000 | computation | NO in AFLOW crystal prototype A2B3_oP20_19_2a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_830300038160_000 | computation | Reference Data From Materials Project: {formula:Ba(CdP)2,spaceGroup:P-3m1,id:mp-8279} |
RD_830311196134_000 | computation | Reference Data From Materials Project: {formula:V3F10,spaceGroup:Pc,id:mp-768262} |
RD_830311789555_000 | computation | Reference Data From Materials Project: {formula:Rb4TiO4,spaceGroup:P2_1/c,id:mp-771127} |
RD_830315171415_000 | computation | Reference Data From Materials Project: {formula:Y(CuO2)2,spaceGroup:I4_1/a,id:mp-22618} |
RD_830319734658_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_830321616971_000 | computation | Reference Data From Materials Project: {formula:Ni6Mo2P3,spaceGroup:Pmnm,id:mp-630883} |
RD_830327851873_000 | computation | Reference Data From Materials Project: {formula:Zr3Cd3AgF20,spaceGroup:P6_3/m,id:mp-555315} |
RD_830339758338_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-774079} |
RD_830340959763_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_2/mcm,id:mp-554665} |
RD_830346169870_000 | computation | Reference Data From Materials Project: {formula:InSb2Se4Br,spaceGroup:C2/m,id:mp-570321} |
RD_830348277711_000 | computation | Reference Data From Materials Project: {formula:NdCu3(RuO3)4,spaceGroup:Im3,id:mp-22666} |
RD_830366966259_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
RD_830370019176_000 | computation | Reference Data From Materials Project: {formula:Nd6Fe13Sn,spaceGroup:I4/mcm,id:mp-21834} |
RD_830380562481_000 | computation | Reference Data From Materials Project: {formula:TlHg,spaceGroup:Pm-3m,id:mp-11473} |
RD_830394017338_000 | computation | Reference Data From Materials Project: {formula:Be3Al2(SiO3)6,spaceGroup:P6/mcc,id:mp-6030} |
RD_830394881617_000 | computation | Reference Data From Materials Project: {formula:LiTiSiO4,spaceGroup:P2_12_12_1,id:mp-753511} |
RD_830435450853_000 | computation | Reference Data From Materials Project: {formula:Ba2SiS4,spaceGroup:Pmnb,id:mp-5838} |
RD_830446025251_000 | computation | Reference Data From Materials Project: {formula:FeS,spaceGroup:P-62c,id:mp-2779} |
RD_830467573954_000 | computation | Reference Data From Materials Project: {formula:BaGePt,spaceGroup:P2_13,id:mp-22151} |
RD_830479927353_000 | computation | Reference Data From Materials Project: {formula:La2NiRuO6,spaceGroup:P2_1/c,id:mp-19176} |
RD_830496023551_000 | computation | Reference Data From Materials Project: {formula:Be2B,spaceGroup:Fm-3m,id:mp-1432} |
RD_830504581068_000 | computation | CFe in AFLOW crystal prototype AB2_oP6_58_a_g (eta-Fe2C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_830529521534_000 | computation | Reference Data From Materials Project: {formula:YbNdO2,spaceGroup:I4_1/amd,id:mp-759367} |
RD_830532746928_000 | computation | Reference Data From Materials Project: {formula:Zr2Ni2Sn,spaceGroup:P4/mbm,id:mp-20146} |
RD_830549000485_000 | computation | Reference Data From Materials Project: {formula:Sr(ClO3)2,spaceGroup:F2dd,id:mp-28477} |
RD_830551848356_000 | computation | Reference Data From Materials Project: {formula:Fe2N,spaceGroup:P2_12_12,id:mp-684744} |
RD_830555028965_000 | computation | Reference Data From Materials Project: {formula:PmInRh2,spaceGroup:Fm-3m,id:mp-862921} |
RD_830601456256_000 | computation | Reference Data From Materials Project: {formula:V16FeO41,spaceGroup:Pmm2,id:mp-868579} |
RD_830609864074_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770278} |
RD_830613517342_000 | computation | Reference Data From Materials Project: {formula:NdSnRh,spaceGroup:P-62m,id:mp-567214} |
RD_830616590291_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO4)2,spaceGroup:P2_1/c,id:mp-761446} |
RD_830621232063_000 | computation | Reference Data From Materials Project: {formula:Li4MoO5,spaceGroup:P-1,id:mp-19117} |
RD_830633505464_000 | computation | Reference Data From Materials Project: {formula:K2SrCl4,spaceGroup:Pc,id:mp-674465} |
RD_830635537633_000 | computation | Reference Data From Materials Project: {formula:Li5VCr3O8,spaceGroup:P6_3mc,id:mp-765717} |
RD_830640697261_000 | computation | Reference Data From Materials Project: {formula:Cd4GeS6,spaceGroup:Cc,id:mp-5151} |
RD_830644881574_000 | computation | Reference Data From Materials Project: {formula:Al22Mo5,spaceGroup:F2dd,id:mp-568153} |
RD_830647908362_000 | computation | Reference Data From Materials Project: {formula:V3(PO4)2,spaceGroup:P2_1/c,id:mp-770844} |
RD_830655271577_000 | computation | Reference Data From Materials Project: {formula:Ce3Ga,spaceGroup:Pm-3m,id:mp-19920} |
RD_830679808602_000 | computation | Reference Data From Materials Project: {formula:Ba(CuTe)2,spaceGroup:Pmnb,id:mp-30133} |
RD_830687652508_000 | computation | Reference Data From Materials Project: {formula:Ni3B,spaceGroup:Pbnm,id:mp-2058} |
RD_830691680235_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_830707193284_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:P3_121,id:mp-553432} |
RD_830716786462_000 | computation | Reference Data From Materials Project: {formula:RhSe2Cl7,spaceGroup:P2_1/c,id:mp-613545} |
RD_830766568514_000 | computation | Reference Data From Materials Project: {formula:Fe5C2,spaceGroup:P2/c,id:mp-645339} |
RD_830775252674_000 | computation | Reference Data From Materials Project: {formula:Fe2Os(CO)12,spaceGroup:Pc,id:mp-683792} |
RD_830775542345_000 | computation | Reference Data From Materials Project: {formula:Li3CrSi2O7,spaceGroup:P6_3,id:mp-762463} |
RD_830810085924_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-850976} |
RD_830829464999_000 | computation | Reference Data From Materials Project: {formula:Li2VFeO4,spaceGroup:P-1,id:mp-770982} |
RD_830856994352_000 | computation | Reference Data From Materials Project: {formula:CuCl,spaceGroup:Pa3,id:mp-23287} |
RD_830859011613_000 | computation | Reference Data From Materials Project: {formula:Mn3P,spaceGroup:I-4,id:mp-19884} |
RD_830859915609_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:P1,id:mp-779643} |
RD_830860620995_000 | computation | Reference Data From Materials Project: {formula:BaCaCO3,spaceGroup:P6_3mc,id:mp-696695} |
RD_830887907040_000 | computation | Reference Data From Materials Project: {formula:PrO2,spaceGroup:Fm-3m,id:mp-1302} |
RD_830905409279_000 | computation | Reference Data From Materials Project: {formula:Li2TiNi3O8,spaceGroup:P2_12_12_1,id:mp-775328} |
RD_830911673918_000 | computation | Reference Data From Materials Project: {formula:Eu4Cl6O,spaceGroup:P6_3mc,id:mp-28546} |
RD_830932982725_000 | computation | Reference Data From Materials Project: {formula:Ca8V7ZnBiO28,spaceGroup:Cc,id:mp-743771} |
RD_830951874089_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:Cc,id:mp-762896} |
RD_830958371938_000 | computation | Reference Data From Materials Project: {formula:SrPb3,spaceGroup:Pm-3m,id:mp-21162} |
RD_830960511093_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_830987899557_000 | computation | Reference Data From Materials Project: {formula:YRe2,spaceGroup:P6_3/mmc,id:mp-570923} |
RD_831011016565_000 | computation | Reference Data From Materials Project: {formula:Ba2YBiO6,spaceGroup:Fm-3m,id:mp-23137} |
RD_831011658507_000 | computation | Reference Data From Materials Project: {formula:RbZnPO4,spaceGroup:P2_1,id:mp-18463} |
RD_831014367405_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P2_1,id:mp-765128} |
RD_831014858885_000 | computation | NaSn in AFLOW crystal prototype AB5_tP12_113_c_a2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_831017071938_000 | computation | Reference Data From Materials Project: {formula:NpNiSn,spaceGroup:Pmnb,id:mp-600232} |
RD_831021361732_000 | computation | Reference Data From Materials Project: {formula:YbTaRu2,spaceGroup:Fm-3m,id:mp-865172} |
RD_831044699603_000 | computation | Reference Data From Materials Project: {formula:NdGa3,spaceGroup:P6_3/mmc,id:mp-864621} |
RD_831053365486_000 | computation | Reference Data From Materials Project: {formula:Ag2MoO4,spaceGroup:Fd-3m,id:mp-19318} |
RD_831067652998_000 | computation | Ni 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_831076653929_000 | computation | Reference Data From Materials Project: {formula:BaYI5,spaceGroup:P2_1/c,id:mp-776479} |
RD_831084931574_000 | computation | Reference Data From Materials Project: {formula:Li7(SbS)2,spaceGroup:P-1,id:mp-768163} |
RD_831088178139_000 | computation | Reference Data From Materials Project: {formula:Cs2KU2(Si2O7)2,spaceGroup:Cmmm,id:mp-862811} |
RD_831095744793_000 | computation | Reference Data From Materials Project: {formula:K(WO3)3,spaceGroup:P6_3mc,id:mp-775277} |
RD_831105417694_000 | computation | Reference Data From Materials Project: {formula:BaYBr5,spaceGroup:C2/c,id:mp-754021} |
RD_831117892411_000 | computation | Reference Data From Materials Project: {formula:H2S,spaceGroup:I4_1/acd,id:mp-697135} |