Reference Data - Alphabetical




Reference Data in the OpenKIM Repository

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.

Choose from the tab above to sort the models in different ways.


Reference Data Data Method Description
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}