An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_321334308274_000 | computation | Reference Data From Materials Project: {formula:Li4CrSb(WO6)2,spaceGroup:P1,id:mp-764950} |
| RD_321340023601_000 | computation | MgPb in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_321340694371_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Cr, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-89) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_321365206790_000 | computation | Reference Data From Materials Project: {formula:Mn3Sn,spaceGroup:P6_3/mmc,id:mp-22389} |
| RD_321369713817_000 | computation | Reference Data From Materials Project: {formula:CsF,spaceGroup:Pm-3m,id:mp-8455} |
| RD_321387781958_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:Pc,id:mp-863884} |
| RD_321390209765_000 | computation | Reference Data From Materials Project: {formula:NaO2,spaceGroup:Pa3,id:mp-614} |
| RD_321395105853_000 | computation | Reference Data From Materials Project: {formula:Fe3(PO4)4,spaceGroup:P2_1,id:mp-31896} |
| RD_321410380104_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_321420659397_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2,id:mp-778786} |
| RD_321423656160_000 | computation | Reference Data From Materials Project: {formula:Ca(PIr)2,spaceGroup:P3_221,id:mp-11168} |
| RD_321433526943_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_321460271733_000 | computation | Reference Data From Materials Project: {formula:Sb2S2O9,spaceGroup:P4_12_12,id:mp-638424} |
| RD_321479539404_000 | computation | Reference Data From Materials Project: {formula:Cu3Te2(BrO3)2,spaceGroup:C2/m,id:mp-572313} |
| RD_321489458178_000 | computation | MgY in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_321497534770_000 | computation | Reference Data From Materials Project: {formula:SbF3,spaceGroup:Cc2m,id:mp-1880} |
| RD_321531121007_000 | computation | Reference Data From Materials Project: {formula:YInAu,spaceGroup:P-62m,id:mp-621176} |
| RD_321532534643_000 | computation | Reference Data From Materials Project: {formula:Li5CuF8,spaceGroup:R-3m,id:mp-753202} |
| RD_321536278677_000 | computation | Reference Data From Materials Project: {formula:Li5Cr3NiO8,spaceGroup:P4_332,id:mp-764140} |
| RD_321539262047_000 | computation | Reference Data From Materials Project: {formula:YTe,spaceGroup:Fm-3m,id:mp-1708} |
| RD_321541445653_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl4Si8ClO24,spaceGroup:P1,id:mp-684921} |
| RD_321555464565_000 | computation | Reference Data From Materials Project: {formula:Pb,spaceGroup:P6_3/mmc,id:mp-20745} |
| RD_321568004286_000 | computation | Reference Data From Materials Project: {formula:KNaMnO2,spaceGroup:Cccm,id:mp-565897} |
| RD_321574645369_000 | computation | K in AFLOW crystal prototype A_tP4_123_l. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_321580210311_000 | computation | Reference Data From Materials Project: {formula:Sc6FeSb2,spaceGroup:P-62m,id:mp-11201} |
| RD_321592916114_000 | computation | Reference Data From Materials Project: {formula:Cr2NiO4,spaceGroup:Fd-3m,id:mp-19303} |
| RD_321597828843_000 | computation | Reference Data From Materials Project: {formula:KTl3,spaceGroup:P6_3/mmc,id:mp-862783} |
| RD_321603364118_000 | computation | Reference Data From Materials Project: {formula:P2Pt5,spaceGroup:C2/c,id:mp-13871} |
| RD_321605832454_000 | computation | Reference Data From Materials Project: {formula:Ba5Si(Br3O2)2,spaceGroup:C2/c,id:mp-553884} |
| RD_321614113906_000 | computation | Reference Data From Materials Project: {formula:Li3Co2CuO6,spaceGroup:C2/m,id:mp-767299} |
| RD_321631259154_000 | computation | Reference Data From Materials Project: {formula:In2Ni3S2,spaceGroup:R-3m,id:mp-20708} |
| RD_321637025862_000 | computation | Reference Data From Materials Project: {formula:Dy3Sb5O12,spaceGroup:I-43m,id:mp-768638} |
| RD_321644476283_000 | computation | Reference Data From Materials Project: {formula:Li2Zr2(PO4)3,spaceGroup:C2/c,id:mp-773052} |
| RD_321656072657_000 | computation | CFe in AFLOW crystal prototype AB3_hP8_182_c_g (metal-boride; B1Fe3, ICSD #184958). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_321663309111_000 | computation | Reference Data From Materials Project: {formula:Li2Mg2(WO4)3,spaceGroup:Pc,id:mp-776850} |
| RD_321678932551_000 | computation | Reference Data From Materials Project: {formula:TiFeSe,spaceGroup:F-43m,id:mp-961660} |
| RD_321680104012_000 | computation | Reference Data From Materials Project: {formula:NdCo2,spaceGroup:Fd-3m,id:mp-445} |
| RD_321689656864_000 | computation | Reference Data From Materials Project: {formula:CaU2Si2H12O17,spaceGroup:P2_1,id:mp-730691} |
| RD_321696227904_000 | computation | Reference Data From Materials Project: {formula:SrB4O7,spaceGroup:P2_1nm,id:mp-5540} |
| RD_321711295373_000 | computation | Reference Data From Materials Project: {formula:EuMgHg2,spaceGroup:Fm-3m,id:mp-861928} |
| RD_321742594160_000 | computation | Reference Data From Materials Project: {formula:Li9Nb7V12O48,spaceGroup:P1,id:mp-850928} |
| RD_321751801581_000 | computation | Reference Data From Materials Project: {formula:Ba3(CrS3)2,spaceGroup:R-3c,id:mp-30904} |
| RD_321782357779_000 | computation | Reference Data From Materials Project: {formula:La2GeI2,spaceGroup:R-3m,id:mp-637213} |
| RD_321789466660_000 | computation | Reference Data From Materials Project: {formula:LiNdTl2,spaceGroup:Fm-3m,id:mp-866019} |
| RD_321799410343_000 | computation | Reference Data From Materials Project: {formula:CeCrO3,spaceGroup:Pnma,id:mp-780921} |
| RD_321805308153_000 | computation | Reference Data From Materials Project: {formula:TaAlNi2,spaceGroup:Fm-3m,id:mp-5921} |
| RD_321806318381_000 | computation | Reference Data From Materials Project: {formula:Li2MnBO4,spaceGroup:Pmnb,id:mp-771175} |
| RD_321808225460_000 | computation | Reference Data From Materials Project: {formula:Li3V2(SiO5)2,spaceGroup:Cmce,id:mp-25644} |
| RD_321824528741_000 | computation | Reference Data From Materials Project: {formula:Ti3Ni4,spaceGroup:R-3,id:mp-567653} |
| RD_321868957572_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-777086} |
| RD_321872362014_000 | computation | Reference Data From Materials Project: {formula:Sr3FeN3,spaceGroup:P6_3/m,id:mp-706272} |
| RD_321886772624_000 | computation | Reference Data From Materials Project: {formula:DyZrRu2,spaceGroup:Fm-3m,id:mp-866009} |
| RD_321895697450_000 | computation | Reference Data From Materials Project: {formula:Co3(AsO4)2,spaceGroup:P2_1/c,id:mp-636571} |
| RD_321912627142_000 | computation | Reference Data From Materials Project: {formula:Na26Cd141,spaceGroup:P6/mmm,id:mp-680434} |
| RD_321941819736_000 | computation | Reference Data From Materials Project: {formula:K2Fe2As2O9,spaceGroup:Pmnb,id:mp-619092} |
| RD_321948170548_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-849350} |
| RD_321970810276_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NiO8,spaceGroup:R-3m,id:mp-769631} |
| RD_322003009470_000 | computation | Reference Data From Materials Project: {formula:PrFeSi2,spaceGroup:Cmcm,id:mp-3275} |
| RD_322013169416_000 | computation | Reference Data From Materials Project: {formula:AgBrO4,spaceGroup:I4_1/a,id:mp-756342} |
| RD_322022398289_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pbca,id:mp-762220} |
| RD_322034581576_000 | computation | Reference Data From Materials Project: {formula:K2Th(MoO4)3,spaceGroup:C2/c,id:mp-562012} |
| RD_322037631086_000 | computation | Reference Data From Materials Project: {formula:Rb2BaPt2(CN)8,spaceGroup:P4/mmm,id:mp-637582} |
| RD_322046740969_000 | computation | Reference Data From Materials Project: {formula:Bi5O4F7,spaceGroup:Cc2e,id:mp-760230} |
| RD_322051723281_000 | computation | Reference Data From Materials Project: {formula:Na2FeO2,spaceGroup:Pbcn,id:mp-777915} |
| RD_322063096417_000 | computation | Reference Data From Materials Project: {formula:Na6CoSe4,spaceGroup:P6_3mc,id:mp-3017} |
| RD_322066540248_000 | computation | Reference Data From Materials Project: {formula:Na2CuP2O7,spaceGroup:C2/c,id:mp-760251} |
| RD_322078326224_000 | computation | Reference Data From Materials Project: {formula:MnF3,spaceGroup:C2/m,id:mp-765939} |
| RD_322089326587_000 | computation | Reference Data From Materials Project: {formula:PrZn5,spaceGroup:P6/mmm,id:mp-12602} |
| RD_322126089365_000 | computation | Reference Data From Materials Project: {formula:Li3AlCoO4,spaceGroup:I4_1/a,id:mp-771900} |
| RD_322136828324_000 | computation | Si in AFLOW crystal prototype A_tI8_139_h (Hypothetical Tetrahedrally Bonded Carbon with 4-Member Rings). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_322144762245_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_322171154870_000 | computation | FePt in AFLOW crystal prototype A3B_tP4_123_ae_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_322205239275_000 | computation | Reference Data From Materials Project: {formula:Li4V5Sn3O16,spaceGroup:P1,id:mp-868646} |
| RD_322229675511_000 | computation | Reference Data From Materials Project: {formula:ZrRh,spaceGroup:Pmcn,id:mp-669917} |
| RD_322230401292_000 | computation | Reference Data From Materials Project: {formula:TcIrOs,spaceGroup:F-43m,id:mp-631320} |
| RD_322247509044_000 | computation | Reference Data From Materials Project: {formula:Hf3Nb2Ga3,spaceGroup:P6_3/mcm,id:mp-30644} |
| RD_322264976561_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_322268870672_000 | computation | BN in AFLOW crystal prototype AB_mC16_9_2a_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_322291971009_000 | computation | Reference Data From Materials Project: {formula:Fe8H10O17,spaceGroup:P1,id:mp-626574} |
| RD_322292677568_000 | computation | Reference Data From Materials Project: {formula:LuAu2F9,spaceGroup:Pcan,id:mp-14802} |
| RD_322293001862_000 | computation | Reference Data From Materials Project: {formula:CeNiSnH2,spaceGroup:P6_3/mmc,id:mp-542856} |
| RD_322296468093_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:P2_1/c,id:mp-23993} |
| RD_322302256775_000 | computation | Reference Data From Materials Project: {formula:BaPt2S3,spaceGroup:P4_12_12,id:mp-29289} |
| RD_322305570397_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:Pbca,id:mp-771295} |
| RD_322306221250_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:Pbcn,id:mp-26549} |
| RD_322318363771_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:Pb2n,id:mp-764632} |
| RD_322319851709_000 | computation | GaN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_322326843323_000 | computation | Reference Data From Materials Project: {formula:RbBrO3,spaceGroup:R3m,id:mp-28872} |
| RD_322331905297_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_322343902423_000 | computation | Reference Data From Materials Project: {formula:SiCu2PbS4,spaceGroup:P3_221,id:mp-555818} |
| RD_322349099276_000 | computation | Reference Data From Materials Project: {formula:Eu2(MoO4)3,spaceGroup:C2/c,id:mp-562708} |
| RD_322359374083_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-778916} |
| RD_322362306123_000 | computation | Reference Data From Materials Project: {formula:Cu2Bi8Pb2S15,spaceGroup:Pmnb,id:mp-680461} |
| RD_322362991623_000 | computation | Reference Data From Materials Project: {formula:Yb2TlCd,spaceGroup:Fm-3m,id:mp-864743} |
| RD_322368249228_000 | computation | Reference Data From Materials Project: {formula:TbCuPbSe3,spaceGroup:Pmnb,id:mp-601286} |
| RD_322380351965_000 | computation | Reference Data From Materials Project: {formula:La5Ta22O62,spaceGroup:Cm,id:mp-757779} |
| RD_322401003417_000 | computation | Reference Data From Materials Project: {formula:KNaSO4,spaceGroup:P-3m1,id:mp-555552} |
| RD_322407000020_000 | computation | Reference Data From Materials Project: {formula:MnSnAu,spaceGroup:F-43m,id:mp-22027} |
| RD_322408403831_000 | computation | Reference Data From Materials Project: {formula:SrPS3,spaceGroup:P2_1/c,id:mp-9788} |
| RD_322440369732_000 | computation | AsGa in AFLOW crystal prototype AB_oI4_44_a_b (High-pressure GaAs). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_322491906374_000 | computation | Reference Data From Materials Project: {formula:LiMgAl3(SO4)6,spaceGroup:P-1,id:mp-677680} |
| RD_322502480623_000 | computation | Reference Data From Materials Project: {formula:ZrMn2,spaceGroup:P6_3/mmc,id:mp-1014} |
| RD_322524229203_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(PO4)6,spaceGroup:P1,id:mp-767561} |
| RD_322531021769_000 | computation | Reference Data From Materials Project: {formula:Cd2P3I,spaceGroup:C2/c,id:mp-29244} |
| RD_322531641998_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(WO4)3,spaceGroup:P2,id:mp-775846} |
| RD_322536039144_000 | computation | Reference Data From Materials Project: {formula:CrF2,spaceGroup:P2_1/c,id:mp-554340} |
| RD_322578930645_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_322588738175_000 | computation | Reference Data From Materials Project: {formula:EuC10,spaceGroup:Im3,id:mp-581000} |
| RD_322589046219_000 | computation | Reference Data From Materials Project: {formula:Cu10Sn3,spaceGroup:P6_3,id:mp-568495} |
| RD_322602358349_000 | computation | Reference Data From Materials Project: {formula:Hf5P7Pd9,spaceGroup:C2mm,id:mp-29933} |
| RD_322624353778_000 | computation | Reference Data From Materials Project: {formula:Tb2Se3,spaceGroup:Pmcn,id:mp-15257} |
| RD_322634028131_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu7(AsO4)6,spaceGroup:P-1,id:mp-560007} |
| RD_322668054273_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (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_322691143817_000 | computation | Reference Data From Materials Project: {formula:K3HPdS2(ClO3)2,spaceGroup:Cmc2_1,id:mp-697127} |
| RD_322726546027_000 | computation | Reference Data From Materials Project: {formula:BaIn2O4,spaceGroup:P2_1/c,id:mp-578629} |
| RD_322730466356_000 | computation | Reference Data From Materials Project: {formula:YbSbPd,spaceGroup:F-43m,id:mp-10981} |
| RD_322730467208_000 | computation | Reference Data From Materials Project: {formula:Ba2As6O11,spaceGroup:P-1,id:mp-757280} |
| RD_322753763847_000 | computation | Reference Data From Materials Project: {formula:KHoO2,spaceGroup:R-3m,id:mp-754883} |
| RD_322755383843_000 | computation | Reference Data From Materials Project: {formula:LiCuPd2,spaceGroup:Fm-3m,id:mp-862657} |
| RD_322805651862_000 | computation | LiSi in AFLOW crystal prototype A21B5_cF416_216_6efg4h_2efg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_322812997137_000 | computation | Reference Data From Materials Project: {formula:RbUCuS3,spaceGroup:Cmcm,id:mp-13352} |
| RD_322821739378_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764524} |
| RD_322834276878_000 | computation | Reference Data From Materials Project: {formula:MoH4O5,spaceGroup:P2_1/c,id:mp-744439} |
| RD_322849348087_000 | computation | Reference Data From Materials Project: {formula:KPH5C2S2(NO)3,spaceGroup:P-1,id:mp-541083} |
| RD_322895927830_000 | computation | Reference Data From Materials Project: {formula:FeF3,spaceGroup:Fd-3m,id:mp-566285} |
| RD_322969039354_000 | computation | Rh 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_323012549563_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:P1,id:mp-697830} |
| RD_323033641700_000 | computation | Reference Data From Materials Project: {formula:Li2V3SbO8,spaceGroup:P6_3mc,id:mp-774145} |
| RD_323045517947_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:C2/c,id:mp-540020} |
| RD_323053166051_000 | computation | Reference Data From Materials Project: {formula:Ba3CaRu2O9,spaceGroup:P6_3/mmc,id:mp-6443} |
| RD_323063300170_000 | computation | Reference Data From Materials Project: {formula:Dy2Sb2O7,spaceGroup:Fd-3m,id:mp-755316} |
| RD_323101482760_000 | computation | Reference Data From Materials Project: {formula:NdSnAu2,spaceGroup:Fm-3m,id:mp-864668} |
| RD_323105704187_000 | computation | Reference Data From Materials Project: {formula:La3Sn13Rh4,spaceGroup:I4_132,id:mp-640274} |
| RD_323115055509_000 | computation | Reference Data From Materials Project: {formula:GdMoClO4,spaceGroup:C2/m,id:mp-565335} |
| RD_323115676889_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3(PO4)4,spaceGroup:C2/c,id:mp-31640} |
| RD_323116797026_000 | computation | Reference Data From Materials Project: {formula:Li2V2(PO4)3,spaceGroup:P-1,id:mp-762579} |
| RD_323118558814_000 | computation | Reference Data From Materials Project: {formula:Na2ZrGeO5,spaceGroup:P2_1/c,id:mp-561346} |
| RD_323119649197_000 | computation | Te in AFLOW crystal prototype A_hR1_166_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_323144022930_000 | computation | HMg in AFLOW crystal prototype A2B_oP24_61_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_323152110606_000 | computation | CO in AFLOW crystal prototype AB_hR16_161_ab_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_323158210947_000 | computation | Reference Data From Materials Project: {formula:Li8CrO6,spaceGroup:P6_3cm,id:mp-780493} |
| RD_323162549691_000 | computation | Reference Data From Materials Project: {formula:LuTa3O9,spaceGroup:Pnma,id:mp-771005} |
| RD_323182972641_000 | computation | Reference Data From Materials Project: {formula:Li3Sn(PO4)2,spaceGroup:P3,id:mp-758002} |
| RD_323187273014_000 | computation | Reference Data From Materials Project: {formula:YRh3C,spaceGroup:Pm-3m,id:mp-22120} |
| RD_323211059965_000 | computation | Reference Data From Materials Project: {formula:Cd(BO2)2,spaceGroup:P6_3,id:mp-13335} |
| RD_323214069999_000 | computation | Reference Data From Materials Project: {formula:U11S20,spaceGroup:P4nc,id:mp-673800} |
| RD_323217722714_000 | computation | Reference Data From Materials Project: {formula:Mg2PdPt,spaceGroup:Fm-3m,id:mp-864975} |
| RD_323234744159_000 | computation | Reference Data From Materials Project: {formula:CeInCu,spaceGroup:P-62m,id:mp-20665} |
| RD_323259958008_000 | computation | Reference Data From Materials Project: {formula:Ce4FeSe6O,spaceGroup:P6_3mc,id:mp-689668} |
| RD_323263791854_000 | computation | Reference Data From Materials Project: {formula:Nb4CoP,spaceGroup:P4/mcc,id:mp-21447} |
| RD_323282869244_000 | computation | Reference Data From Materials Project: {formula:GdMn4(CuO4)3,spaceGroup:C2/m,id:mp-641116} |
| RD_323284281265_000 | computation | Reference Data From Materials Project: {formula:CaSi2,spaceGroup:I4_1/amd,id:mp-862} |
| RD_323291683170_000 | computation | Reference Data From Materials Project: {formula:RbTiPO5,spaceGroup:Pc2_1n,id:mp-695439} |
| RD_323313358065_000 | computation | Reference Data From Materials Project: {formula:Na2CoSiCO7,spaceGroup:P2_1/m,id:mp-771417} |
| RD_323329834323_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_1,id:mp-625868} |
| RD_323333812827_000 | computation | Reference Data From Materials Project: {formula:BeCrRu2,spaceGroup:Fm-3m,id:mp-867837} |
| RD_323353862885_000 | computation | Reference Data From Materials Project: {formula:Li3BN2,spaceGroup:P2_1/c,id:mp-5001} |
| RD_323360630744_000 | computation | Reference Data From Materials Project: {formula:AuI,spaceGroup:P4_2/ncm,id:mp-27725} |
| RD_323383197233_000 | computation | Reference Data From Materials Project: {formula:Cs2In2Sb3,spaceGroup:P2_1/c,id:mp-21835} |
| RD_323394821183_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Cc,id:mp-705448} |
| RD_323445256580_000 | computation | Reference Data From Materials Project: {formula:Li4(CoO2)9,spaceGroup:Pmcb,id:mp-851074} |
| RD_323448929920_000 | computation | Reference Data From Materials Project: {formula:Be2Cu,spaceGroup:Fd-3m,id:mp-2031} |
| RD_323453911380_000 | computation | Reference Data From Materials Project: {formula:NaCrF4,spaceGroup:P2_1/c,id:mp-560001} |
| RD_323458990002_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:Cm2m,id:mp-850141} |
| RD_323470634038_000 | computation | Reference Data From Materials Project: {formula:LiMo2(PO4)3,spaceGroup:P-1,id:mp-32066} |
| RD_323472295807_000 | computation | Reference Data From Materials Project: {formula:CaLaZn2,spaceGroup:Fm-3m,id:mp-862962} |
| RD_323484205944_000 | computation | Reference Data From Materials Project: {formula:Li2FeSi3O8,spaceGroup:P1,id:mp-868418} |
| RD_323489255551_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V2(Fe2O9)2,spaceGroup:Pb2_1m,id:mp-770942} |
| RD_323555761291_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:C2/m,id:mp-763950} |
| RD_323560347539_000 | computation | Reference Data From Materials Project: {formula:USiPd,spaceGroup:Pmnb,id:mp-21191} |
| RD_323566821166_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-704251} |
| RD_323574324905_000 | computation | Reference Data From Materials Project: {formula:TiMn3Te2(PO4)6,spaceGroup:R3,id:mp-765557} |
| RD_323582198930_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2mm,id:mp-777501} |
| RD_323594542783_000 | computation | Reference Data From Materials Project: {formula:Na5Er(MoO4)4,spaceGroup:I4_1/a,id:mp-566277} |
| RD_323594731257_000 | computation | Reference Data From Materials Project: {formula:SrCuBi,spaceGroup:P6_3/mmc,id:mp-30451} |
| RD_323600049696_000 | computation | PdV 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_323600834968_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:C2/m,id:mp-554278} |
| RD_323610469694_000 | computation | Reference Data From Materials Project: {formula:Ba(MgSb)2,spaceGroup:P-3m1,id:mp-9567} |
| RD_323614587876_000 | computation | Reference Data From Materials Project: {formula:Ho3GaC,spaceGroup:Pm-3m,id:mp-10279} |
| RD_323628858595_000 | computation | Reference Data From Materials Project: {formula:RbHg2,spaceGroup:Imcm,id:mp-9827} |
| RD_323642547773_000 | computation | Reference Data From Materials Project: {formula:Ti3VFe2(PO4)6,spaceGroup:R3,id:mp-853179} |
| RD_323656489824_000 | computation | Reference Data From Materials Project: {formula:K2MnSnSe4,spaceGroup:P-4n2,id:mp-628305} |
| RD_323659387252_000 | computation | Reference Data From Materials Project: {formula:HgPb2(ClO)2,spaceGroup:C2/m,id:mp-546862} |
| RD_323662767673_000 | computation | Reference Data From Materials Project: {formula:Y2(Ga3Co)3,spaceGroup:Cmcm,id:mp-21625} |
| RD_323670478629_000 | computation | Reference Data From Materials Project: {formula:SmH10S3N3O11,spaceGroup:P-1,id:mp-781997} |
| RD_323673529110_000 | computation | Reference Data From Materials Project: {formula:LiMn3(PO4)4,spaceGroup:Pm,id:mp-762567} |
| RD_323675633552_000 | computation | Reference Data From Materials Project: {formula:LaMgGa,spaceGroup:P-62m,id:mp-21509} |
| RD_323680832837_000 | computation | Reference Data From Materials Project: {formula:Ru4Pb4O13,spaceGroup:F-43m,id:mp-674149} |
| RD_323693591407_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn4(CoO9)2,spaceGroup:Pb2_1m,id:mp-775615} |
| RD_323700021300_000 | computation | Reference Data From Materials Project: {formula:Li3Sb,spaceGroup:Fm-3m,id:mp-2074} |
| RD_323714237268_000 | computation | Reference Data From Materials Project: {formula:KCrP2S7,spaceGroup:C2,id:mp-7147} |
| RD_323719839193_000 | computation | Reference Data From Materials Project: {formula:MgP2H20C4(N2O3)4,spaceGroup:P2_1/c,id:mp-504807} |
| RD_323733377685_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CuO8,spaceGroup:P1,id:mp-774001} |
| RD_323742586145_000 | computation | Reference Data From Materials Project: {formula:Na2LiFePCO7,spaceGroup:Pc,id:mp-773678} |
| RD_323770112309_000 | computation | Reference Data From Materials Project: {formula:Sr9Cd4Bi9,spaceGroup:Pmcb,id:mp-30447} |
| RD_323771171345_000 | computation | Reference Data From Materials Project: {formula:TePb,spaceGroup:Pm-3m,id:mp-20943} |
| RD_323789924922_000 | computation | Reference Data From Materials Project: {formula:Mn2H30C9N3Cl7,spaceGroup:P6_3mc,id:mp-568698} |
| RD_323799090831_000 | computation | Reference Data From Materials Project: {formula:Li6Co5(P2O7)4,spaceGroup:P-1,id:mp-705429} |
| RD_323799656221_000 | computation | Reference Data From Materials Project: {formula:LaCoO3,spaceGroup:Pm-3m,id:mp-542890} |
| RD_323814395249_000 | computation | Reference Data From Materials Project: {formula:P2H12N7Cl,spaceGroup:P-1,id:mp-758356} |
| RD_323821809628_000 | computation | Reference Data From Materials Project: {formula:Tm2MgOs,spaceGroup:Fm-3m,id:mp-865361} |
| RD_323824309868_000 | computation | Reference Data From Materials Project: {formula:SmTmO3,spaceGroup:Pnma,id:mp-776439} |
| RD_323836668565_000 | computation | Reference Data From Materials Project: {formula:NaLaMgWO6,spaceGroup:P4/nmm,id:mp-566983} |
| RD_323837792824_000 | computation | Reference Data From Materials Project: {formula:YScO3,spaceGroup:Pnam,id:mp-755165} |
| RD_323847548455_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_323876418982_000 | computation | AlV in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_323915981973_000 | computation | Reference Data From Materials Project: {formula:Na2Mn(SO4)2,spaceGroup:C2/c,id:mp-769846} |
| RD_323932174574_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_323933040905_000 | computation | Reference Data From Materials Project: {formula:BiO2,spaceGroup:Imcb,id:mp-25333} |
| RD_323936000936_000 | computation | Reference Data From Materials Project: {formula:Sr2Sb2O7,spaceGroup:Ibmm,id:mp-4103} |
| RD_323960603349_000 | computation | Reference Data From Materials Project: {formula:V6O11F,spaceGroup:C2mm,id:mp-763992} |
| RD_323961810097_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Si, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10649) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_323994000184_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:P-6m2,id:mp-567974} |
| RD_324011680290_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cr3(CoO8)2,spaceGroup:P1,id:mp-769725} |
| RD_324020994388_000 | computation | Reference Data From Materials Project: {formula:Li5FeO3F2,spaceGroup:Cm,id:mp-780835} |
| RD_324029352647_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P1,id:mp-770233} |
| RD_324031625373_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_324047144734_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:Cc,id:mp-767692} |
| RD_324051933561_000 | computation | Reference Data From Materials Project: {formula:Li(NiO2)2,spaceGroup:R-3,id:mp-504102} |
| RD_324051975435_000 | computation | Reference Data From Materials Project: {formula:NaErTl2,spaceGroup:Fm-3m,id:mp-865117} |
| RD_324092754113_000 | computation | Reference Data From Materials Project: {formula:Bi12Cl5O16,spaceGroup:C2/m,id:mp-766035} |
| RD_324094256642_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P2_1/m,id:mp-779127} |
| RD_324094663760_000 | computation | Reference Data From Materials Project: {formula:Na5Li3Ti5O14,spaceGroup:P1,id:mp-774609} |
| RD_324100473331_000 | computation | Reference Data From Materials Project: {formula:Mg,spaceGroup:P6_3/mmc,id:mp-153} |
| RD_324130414022_000 | computation | Reference Data From Materials Project: {formula:P3Rh,spaceGroup:Im3,id:mp-1357} |
| RD_324135244371_000 | computation | Reference Data From Materials Project: {formula:Al7(CN)3,spaceGroup:P6_3mc,id:mp-569102} |
| RD_324135361611_000 | computation | CV in AFLOW crystal prototype A5B6_hP33_151_3a2b_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_324143877532_000 | computation | Reference Data From Materials Project: {formula:TaRu,spaceGroup:Pm-3m,id:mp-12110} |
| RD_324155077177_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P2_1/m,id:mp-769495} |
| RD_324157585116_000 | computation | OTi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_324169513846_000 | computation | Reference Data From Materials Project: {formula:Pb5SO8,spaceGroup:P2_1/c,id:mp-505603} |
| RD_324187138282_000 | computation | Reference Data From Materials Project: {formula:Ho2Au5F21,spaceGroup:P-1,id:mp-541349} |
| RD_324191785568_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_995327172332_000 and ClusterEnergyAndForces_3atom_Si__TE_995327172332_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_324204317256_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Imcm,id:mp-762883} |
| RD_324236254716_000 | computation | Reference Data From Materials Project: {formula:SrCaPb,spaceGroup:Pmnb,id:mp-21166} |
| RD_324252474492_000 | computation | Reference Data From Materials Project: {formula:Al12Tc,spaceGroup:Im3,id:mp-16719} |
| RD_324252502302_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_324278879859_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_324296552456_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:P2_1/c,id:mp-775300} |
| RD_324298882786_000 | computation | NiTi in AFLOW crystal prototype AB2_cF96_227_e_cf (NiTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_324316140171_000 | computation | Reference Data From Materials Project: {formula:K2Ni4P4O15,spaceGroup:C2/c,id:mp-583356} |
| RD_324332862345_000 | computation | Bi in AFLOW crystal prototype A_mC4_12_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_324367857908_000 | computation | Reference Data From Materials Project: {formula:Ta(TeCl3)2,spaceGroup:P-1,id:mp-29428} |
| RD_324384762706_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_324387058182_000 | computation | Reference Data From Materials Project: {formula:AsHPb4(ClO)4,spaceGroup:P2_1/c,id:mp-707734} |
| RD_324393747010_000 | computation | Reference Data From Materials Project: {formula:Sr3Sn5,spaceGroup:Cmcm,id:mp-18192} |
| RD_324407612599_000 | computation | Reference Data From Materials Project: {formula:TbSnAu,spaceGroup:P6_3mc,id:mp-31413} |
| RD_324424023308_000 | computation | Reference Data From Materials Project: {formula:Ba3Ta2CdO9,spaceGroup:P-3m1,id:mp-554669} |
| RD_324453788554_000 | computation | Reference Data From Materials Project: {formula:K4HgP2,spaceGroup:R-3m,id:mp-8753} |
| RD_324454637385_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3P8O29,spaceGroup:P1,id:mp-704284} |
| RD_324454986882_000 | computation | Reference Data From Materials Project: {formula:Ti3As,spaceGroup:Pm-3n,id:mp-12071} |
| RD_324512495814_000 | computation | Reference Data From Materials Project: {formula:Te(HO)6,spaceGroup:P2_1/c,id:mp-30981} |
| RD_324542455875_000 | computation | Reference Data From Materials Project: {formula:ThCd2,spaceGroup:P6/mmm,id:mp-1210} |
| RD_324556669906_000 | computation | Reference Data From Materials Project: {formula:Co4OF11,spaceGroup:P1,id:mp-764209} |
| RD_324561812299_000 | computation | Reference Data From Materials Project: {formula:Na4Ti5Mn4O18,spaceGroup:Pbam,id:mp-767931} |
| RD_324572505251_000 | computation | Reference Data From Materials Project: {formula:LiMn3O6,spaceGroup:P1,id:mp-763655} |
| RD_324586105150_000 | computation | Reference Data From Materials Project: {formula:SrV4(AgO6)2,spaceGroup:P4/nbm,id:mp-566224} |
| RD_324588349528_000 | computation | Vacancy Diffusion Properties from DFT Calculation: In, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-85) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_324591813947_000 | computation | Reference Data From Materials Project: {formula:Hf3SnO8,spaceGroup:P2,id:mp-761842} |
| RD_324597996533_000 | computation | Reference Data From Materials Project: {formula:SbClO,spaceGroup:P2_1/c,id:mp-504662} |
| RD_324634476484_000 | computation | Reference Data From Materials Project: {formula:CaPrMn2O6,spaceGroup:P2_1nm,id:mp-40630} |
| RD_324650922566_000 | computation | Reference Data From Materials Project: {formula:Ce2InCuSe5,spaceGroup:Pmnb,id:mp-642448} |
| RD_324671958284_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P1,id:mp-780329} |
| RD_324692314185_000 | computation | Reference Data From Materials Project: {formula:Cs2Sn(H2N)6,spaceGroup:P-3,id:mp-505233} |
| RD_324709709613_000 | computation | Reference Data From Materials Project: {formula:PmI3,spaceGroup:P6_3/mmc,id:mp-863695} |
| RD_324713868758_000 | computation | Reference Data From Materials Project: {formula:HoMg3,spaceGroup:Fm-3m,id:mp-866172} |
| RD_324714409098_000 | computation | Reference Data From Materials Project: {formula:ScH2,spaceGroup:Fm-3m,id:mp-24237} |
| RD_324736055661_000 | computation | Reference Data From Materials Project: {formula:RbMnVO4,spaceGroup:P6_3,id:mp-565993} |
| RD_324736700700_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:P6_422,id:mp-6326} |
| RD_324778649475_000 | computation | Reference Data From Materials Project: {formula:Rb3VS4,spaceGroup:Pbnm,id:mp-505721} |
| RD_324793978971_000 | computation | Reference Data From Materials Project: {formula:Hf2CuIr,spaceGroup:Fm-3m,id:mp-864939} |
| RD_324795440653_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_324795678387_000 | computation | Reference Data From Materials Project: {formula:HfPt3,spaceGroup:P6_3/mmc,id:mp-11456} |
| RD_324819506867_000 | computation | AgPt 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_324823631862_000 | computation | Reference Data From Materials Project: {formula:TaCl4F,spaceGroup:I-4,id:mp-27854} |
| RD_324829615559_000 | computation | Reference Data From Materials Project: {formula:VH10(CO5)2,spaceGroup:P2_1/c,id:mp-762849} |
| RD_324841306945_000 | computation | Reference Data From Materials Project: {formula:Ag3(PO4)2,spaceGroup:R3,id:mp-36383} |
| RD_324866386552_000 | computation | Reference Data From Materials Project: {formula:NdCl3,spaceGroup:P6_3/m,id:mp-23183} |
| RD_324866590038_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_324873362355_000 | computation | Reference Data From Materials Project: {formula:Na3(GePt)4,spaceGroup:I-43m,id:mp-21199} |
| RD_324876048476_000 | computation | Reference Data From Materials Project: {formula:Dy2Be2GeO7,spaceGroup:P-42_1m,id:mp-20778} |
| RD_324877920215_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_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_324882932491_000 | computation | Reference Data From Materials Project: {formula:VAg2O3F,spaceGroup:P2_1/c,id:mp-704944} |
| RD_324898491573_000 | computation | Reference Data From Materials Project: {formula:ReO3,spaceGroup:P6_322,id:mp-9761} |
| RD_324920015922_000 | computation | Reference Data From Materials Project: {formula:CsCdBr3,spaceGroup:P6_3/mmc,id:mp-541899} |
| RD_324935147717_000 | computation | Reference Data From Materials Project: {formula:LiZn2Rh,spaceGroup:Fm-3m,id:mp-865912} |
| RD_324944192633_000 | computation | Reference Data From Materials Project: {formula:LiY4Ti4(S2O5)2,spaceGroup:C2/m,id:mp-756557} |
| RD_324950319355_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(SiO3)2,spaceGroup:Fdd2,id:mp-762402} |
| RD_324976964551_000 | computation | Reference Data From Materials Project: {formula:Na2FeCSO7,spaceGroup:P2_1/m,id:mp-771482} |
| RD_325010836717_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO4)2,spaceGroup:P2_1/c,id:mp-763553} |
| RD_325047530881_000 | computation | Reference Data From Materials Project: {formula:USb,spaceGroup:Pm-3m,id:mp-177} |
| RD_325049780354_000 | computation | Reference Data From Materials Project: {formula:Li15Cr15SiO32,spaceGroup:P1,id:mp-868261} |
| RD_325063974627_000 | computation | Reference Data From Materials Project: {formula:Eu2MgH6,spaceGroup:P-3m1,id:mp-644292} |
| RD_325093976790_000 | computation | Reference Data From Materials Project: {formula:HfGaPt,spaceGroup:P-62c,id:mp-571609} |
| RD_325103272582_000 | computation | Reference Data From Materials Project: {formula:Cr3Os,spaceGroup:Pm-3n,id:mp-416} |
| RD_325123407691_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pb2_1a,id:mp-868143} |
| RD_325124220369_000 | computation | Reference Data From Materials Project: {formula:AcHgAu2,spaceGroup:Fm-3m,id:mp-861966} |
| RD_325124823398_000 | computation | Reference Data From Materials Project: {formula:Ge3Pb5O11,spaceGroup:P3,id:mp-557340} |
| RD_325136530047_000 | computation | Reference Data From Materials Project: {formula:MgScTl,spaceGroup:F-43m,id:mp-962071} |
| RD_325140990834_000 | computation | Reference Data From Materials Project: {formula:Ta2Pd3Se8,spaceGroup:Pmcb,id:mp-18010} |
| RD_325161167790_000 | computation | Reference Data From Materials Project: {formula:Ho2ZnIn,spaceGroup:Fm-3m,id:mp-861600} |
| RD_325161993779_000 | computation | Reference Data From Materials Project: {formula:TiMn2Fe3(PO4)6,spaceGroup:R3,id:mp-775993} |
| RD_325180679750_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1,id:mp-775230} |
| RD_325183539874_000 | computation | Reference Data From Materials Project: {formula:Zr3Sn,spaceGroup:Pm-3n,id:mp-30876} |
| RD_325192248582_000 | computation | Reference Data From Materials Project: {formula:SiSbPt,spaceGroup:Pbca,id:mp-11152} |
| RD_325198042272_000 | computation | Reference Data From Materials Project: {formula:Al3Pt5,spaceGroup:Pmcb,id:mp-1501} |
| RD_325201369723_000 | computation | Reference Data From Materials Project: {formula:Y4CI5,spaceGroup:C2/m,id:mp-23382} |
| RD_325207437439_000 | computation | Reference Data From Materials Project: {formula:AlTlSiO4,spaceGroup:Pmcn,id:mp-669421} |
| RD_325217114253_000 | computation | Reference Data From Materials Project: {formula:TiSiNi,spaceGroup:Pmnb,id:mp-510409} |
| RD_325237732703_000 | computation | Reference Data From Materials Project: {formula:Li5VCr3O8,spaceGroup:R-3m,id:mp-764160} |
| RD_325242733737_000 | computation | Reference Data From Materials Project: {formula:B11H9C(Br3O2)2,spaceGroup:P2_1/c,id:mp-707494} |
| RD_325253254058_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_325254051791_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556152} |
| RD_325262687863_000 | computation | Reference Data From Materials Project: {formula:K3(MoO3)10,spaceGroup:C2/m,id:mp-561164} |
| RD_325269142777_000 | computation | Reference Data From Materials Project: {formula:CaCuAs,spaceGroup:P6_3/mmc,id:mp-4120} |
| RD_325272915988_000 | computation | Reference Data From Materials Project: {formula:Li3B2SbO6,spaceGroup:P2_1/c,id:mp-770288} |
| RD_325277889623_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:F-43m,id:mp-8062} |
| RD_325281564391_000 | computation | Reference Data From Materials Project: {formula:Fe3Ge,spaceGroup:Pm-3m,id:mp-20344} |
| RD_325287838434_000 | computation | Reference Data From Materials Project: {formula:NaB(H4O)2,spaceGroup:Pcab,id:mp-23784} |
| RD_325294215397_000 | computation | Reference Data From Materials Project: {formula:CsCrF4,spaceGroup:P-62m,id:mp-556663} |
| RD_325306678341_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_188888619741_000 and ClusterEnergyAndForces_4atom_Si__TE_188888619741_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_325326222574_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_325346596928_000 | computation | Reference Data From Materials Project: {formula:LiPrSn,spaceGroup:F-43m,id:mp-12718} |
| RD_325366626528_000 | computation | Reference Data From Materials Project: {formula:Tm2Nb2O7,spaceGroup:Fd-3m,id:mp-756751} |
| RD_325375253559_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:Pbnm,id:mp-735023} |
| RD_325377862550_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmce,id:mp-600041} |
| RD_325393094844_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P1,id:mp-777507} |
| RD_325421325983_000 | computation | Reference Data From Materials Project: {formula:HfAg,spaceGroup:P4/nmm,id:mp-13156} |
| RD_325437904616_000 | computation | Reference Data From Materials Project: {formula:CaLaAg2,spaceGroup:Fm-3m,id:mp-862795} |
| RD_325458924756_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:R-3m,id:mp-559400} |
| RD_325470881787_000 | computation | Reference Data From Materials Project: {formula:Na2LiCaVP2O9,spaceGroup:P2_1cn,id:mp-763838} |
| RD_325471422338_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:Fd-3m,id:mp-25545} |
| RD_325472370248_000 | computation | Reference Data From Materials Project: {formula:Hg3S2ICl,spaceGroup:C2/m,id:mp-542474} |
| RD_325487741727_000 | computation | Reference Data From Materials Project: {formula:AsC4S4N4Cl2O2F5,spaceGroup:P2_1/c,id:mp-555067} |
| RD_325497811083_000 | computation | NiTi in AFLOW crystal prototype A4B3_hR14_148_abf_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_325517815040_000 | computation | Reference Data From Materials Project: {formula:Ho(Mo3S4)2,spaceGroup:R-3,id:mp-554457} |
| RD_325520751565_000 | computation | Reference Data From Materials Project: {formula:Sb5IO7,spaceGroup:Pc,id:mp-680772} |
| RD_325539435735_000 | computation | Reference Data From Materials Project: {formula:Ta11(CoSe4)2,spaceGroup:Pmnn,id:mp-21584} |
| RD_325542058714_000 | computation | Reference Data From Materials Project: {formula:CeInCu2,spaceGroup:Fm-3m,id:mp-19834} |
| RD_325569584351_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Pc,id:mp-767221} |
| RD_325592069111_000 | computation | Reference Data From Materials Project: {formula:Fe3PtN,spaceGroup:Pm-3m,id:mp-579496} |
| RD_325617463213_000 | computation | Reference Data From Materials Project: {formula:Zr2P3H4NO12,spaceGroup:R3c,id:mp-39770} |
| RD_325619821187_000 | computation | Reference Data From Materials Project: {formula:Cs3Te22,spaceGroup:P1,id:mp-620471} |
| RD_325621890502_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773350} |
| RD_325625723910_000 | computation | Reference Data From Materials Project: {formula:LiP2WO7,spaceGroup:P2_1/c,id:mp-763457} |
| RD_325631018397_000 | computation | Reference Data From Materials Project: {formula:TmS,spaceGroup:Fm-3m,id:mp-1766} |
| RD_325631393596_000 | computation | Reference Data From Materials Project: {formula:NdMgAu2,spaceGroup:Fm-3m,id:mp-866064} |
| RD_325640731681_000 | computation | Reference Data From Materials Project: {formula:LaCo5P3,spaceGroup:Cmcm,id:mp-9552} |
| RD_325651766526_000 | computation | V in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_325687730677_000 | computation | Reference Data From Materials Project: {formula:Pr2(ReB2)3,spaceGroup:C2/c,id:mp-2933} |
| RD_325709051309_000 | computation | As in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_325710222381_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(BO3)2,spaceGroup:Pnnm,id:mp-769681} |
| RD_325714044602_000 | computation | Reference Data From Materials Project: {formula:AlCo,spaceGroup:Pm-3m,id:mp-284} |
| RD_325740832655_000 | computation | Reference Data From Materials Project: {formula:P3H4N5Cl4,spaceGroup:P2_1/c,id:mp-705530} |
| RD_325741108668_000 | computation | Reference Data From Materials Project: {formula:NaInSe2,spaceGroup:R-3m,id:mp-22473} |
| RD_325766529681_000 | computation | Reference Data From Materials Project: {formula:LiMnSiO4,spaceGroup:Pna2_1,id:mp-850969} |
| RD_325783162873_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_325786366290_000 | computation | Reference Data From Materials Project: {formula:Li2SnGe,spaceGroup:F-43m,id:mp-12094} |
| RD_325798683733_000 | computation | CdS 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_325805381273_000 | computation | TeZn in AFLOW crystal prototype AB_hP6_181_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_325807172412_000 | computation | Reference Data From Materials Project: {formula:TbInNi,spaceGroup:P-62m,id:mp-582293} |
| RD_325815855527_000 | computation | Reference Data From Materials Project: {formula:Yb2CdSn,spaceGroup:Fm-3m,id:mp-865918} |
| RD_325817715532_000 | computation | Reference Data From Materials Project: {formula:Mo9Se11,spaceGroup:P6_3/m,id:mp-638048} |
| RD_325831811857_000 | computation | Reference Data From Materials Project: {formula:NaLi2V3O9,spaceGroup:C2,id:mp-777597} |
| RD_325842821978_000 | computation | Reference Data From Materials Project: {formula:Tl3PSe4,spaceGroup:Pnam,id:mp-4160} |
| RD_325851428382_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P1,id:mp-779953} |
| RD_325863032350_000 | computation | Reference Data From Materials Project: {formula:YbSbPt,spaceGroup:F-43m,id:mp-570014} |
| RD_325872792029_000 | computation | Reference Data From Materials Project: {formula:FeSO4,spaceGroup:Ccmm,id:mp-19112} |
| RD_325885695379_000 | computation | Reference Data From Materials Project: {formula:Li8TiMn3(PO4)6,spaceGroup:R3,id:mp-780178} |
| RD_325891139999_000 | computation | Reference Data From Materials Project: {formula:Li4TiS4,spaceGroup:Cmcm,id:mp-756811} |
| RD_325896850700_000 | computation | AlU 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_325906740987_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(PO3)7,spaceGroup:P-1,id:mp-868668} |
| RD_325910541922_000 | computation | Reference Data From Materials Project: {formula:Gd2W4O15,spaceGroup:P-1,id:mp-773214} |
| RD_325932545821_000 | computation | Reference Data From Materials Project: {formula:KCN,spaceGroup:P1,id:mp-676693} |
| RD_325933099726_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_325945890831_000 | computation | Reference Data From Materials Project: {formula:P2Ir,spaceGroup:P2_1/c,id:mp-10155} |
| RD_325955824713_000 | computation | Reference Data From Materials Project: {formula:NdMg2Ag,spaceGroup:Fm-3m,id:mp-644504} |
| RD_325961332392_000 | computation | Reference Data From Materials Project: {formula:PrSi2Ni,spaceGroup:Cmcm,id:mp-5493} |
| RD_325969442796_000 | computation | Reference Data From Materials Project: {formula:Tc3Pt,spaceGroup:P6_3/mmc,id:mp-867281} |
| RD_325969719015_000 | computation | Reference Data From Materials Project: {formula:Li4CoO3F,spaceGroup:Cmc2_1,id:mp-850010} |
| RD_325987048336_000 | computation | Reference Data From Materials Project: {formula:Li4FeNi5(PO4)6,spaceGroup:P1,id:mp-767918} |
| RD_325991976346_000 | computation | Reference Data From Materials Project: {formula:Li2CaGe,spaceGroup:Fm-3m,id:mp-865986} |
| RD_325998220594_000 | computation | Reference Data From Materials Project: {formula:Ti2Co(PO5)2,spaceGroup:P2_1/c,id:mp-645060} |
| RD_325999084465_000 | computation | Reference Data From Materials Project: {formula:U2Ti3Si4,spaceGroup:P2_1/c,id:mp-22814} |
| RD_326000880921_000 | computation | Reference Data From Materials Project: {formula:AgSbO3,spaceGroup:C2,id:mp-867583} |
| RD_326003750724_000 | computation | Reference Data From Materials Project: {formula:Sc2AlC,spaceGroup:P6_3/mmc,id:mp-13070} |
| RD_326017995687_000 | computation | Reference Data From Materials Project: {formula:Zr3Rh5,spaceGroup:Cmcm,id:mp-2626} |
| RD_326018300994_000 | computation | Reference Data From Materials Project: {formula:TmCo2,spaceGroup:Fd-3m,id:mp-632} |
| RD_326026398651_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:C2/m,id:mp-777556} |
| RD_326042728386_000 | computation | Reference Data From Materials Project: {formula:RbMnCl3,spaceGroup:P6_3/mmc,id:mp-569309} |
| RD_326052358175_000 | computation | Reference Data From Materials Project: {formula:Nb3Al,spaceGroup:Pm-3n,id:mp-796} |
| RD_326060355271_000 | computation | Reference Data From Materials Project: {formula:MgMoO4,spaceGroup:C2/m,id:mp-19047} |
| RD_326063999789_000 | computation | Reference Data From Materials Project: {formula:NbCoTe2,spaceGroup:Cmce,id:mp-5603} |
| RD_326070072246_000 | computation | Reference Data From Materials Project: {formula:TeH9SN2O5F3,spaceGroup:P1,id:mp-707276} |
| RD_326084958895_000 | computation | Reference Data From Materials Project: {formula:InNi3,spaceGroup:Pm-3m,id:mp-22784} |
| RD_326108806890_000 | computation | Reference Data From Materials Project: {formula:BaS3,spaceGroup:P-42_1m,id:mp-239} |
| RD_326120597896_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3/mmc,id:mp-567748} |
| RD_326123212673_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:C2/c,id:mp-752677} |
| RD_326147057874_000 | computation | Reference Data From Materials Project: {formula:BC2N,spaceGroup:P2_122,id:mp-30148} |
| RD_326152264492_000 | computation | Reference Data From Materials Project: {formula:LiAg2F6,spaceGroup:P321,id:mp-753326} |
| RD_326165569251_000 | computation | Reference Data From Materials Project: {formula:Zr2CuS4,spaceGroup:Fd-3m,id:mp-14025} |
| RD_326173939155_000 | computation | Reference Data From Materials Project: {formula:LiVPCO7,spaceGroup:P2_1/m,id:mp-769671} |
| RD_326190104605_000 | computation | Reference Data From Materials Project: {formula:Na2(NiO2)5,spaceGroup:P-1,id:mp-764347} |
| RD_326200677864_000 | computation | Reference Data From Materials Project: {formula:Ca(AsO3)2,spaceGroup:P-31m,id:mp-4555} |
| RD_326227545478_000 | computation | Reference Data From Materials Project: {formula:Ho(SiOs)2,spaceGroup:I4/mmm,id:mp-5219} |
| RD_326234911881_000 | computation | Reference Data From Materials Project: {formula:K2PtSe2,spaceGroup:Immm,id:mp-8621} |
| RD_326238483926_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2Cl9,spaceGroup:P321,id:mp-567196} |
| RD_326247985905_000 | computation | Reference Data From Materials Project: {formula:TmCu(WO4)2,spaceGroup:P2/c,id:mp-505161} |
| RD_326250772848_000 | computation | Reference Data From Materials Project: {formula:Sc(MnGe)6,spaceGroup:P6/mmm,id:mp-19936} |
| RD_326252103826_000 | computation | Reference Data From Materials Project: {formula:GeS,spaceGroup:Cmcm,id:mp-12910} |
| RD_326258896143_000 | computation | Reference Data From Materials Project: {formula:KVF3,spaceGroup:Pm-3m,id:mp-557257} |
| RD_326284726311_000 | computation | Reference Data From Materials Project: {formula:BaGa2(GeO4)2,spaceGroup:C2/c,id:mp-542459} |
| RD_326302402191_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:P1,id:mp-777192} |
| RD_326314186914_000 | computation | Reference Data From Materials Project: {formula:CaC2(SN)2,spaceGroup:C2/c,id:mp-11009} |
| RD_326319026808_000 | computation | Reference Data From Materials Project: {formula:EuPPd,spaceGroup:P6_3/mmc,id:mp-20706} |
| RD_326322549607_000 | computation | Reference Data From Materials Project: {formula:Tl4CrI6,spaceGroup:P4/mnc,id:mp-567325} |
| RD_326331237412_000 | computation | Reference Data From Materials Project: {formula:Ga2NiO4,spaceGroup:Cm,id:mp-698638} |
| RD_326337371859_000 | computation | Reference Data From Materials Project: {formula:Co3P2(H2O5)2,spaceGroup:P2_1/c,id:mp-541288} |
| RD_326345321725_000 | computation | Reference Data From Materials Project: {formula:LiTiFeO4,spaceGroup:P4_322,id:mp-775060} |
| RD_326361931557_000 | computation | Reference Data From Materials Project: {formula:LiCr2P5O16,spaceGroup:Pc,id:mp-31731} |
| RD_326363561108_000 | computation | Reference Data From Materials Project: {formula:K2FeH2Cl5O,spaceGroup:Pcmn,id:mp-25745} |
| RD_326372363637_000 | computation | Reference Data From Materials Project: {formula:Li2V2P7HO24,spaceGroup:P2_1/m,id:mp-779872} |
| RD_326388144483_000 | computation | Reference Data From Materials Project: {formula:Y3SiCuS7,spaceGroup:P6_3,id:mp-561173} |
| RD_326401895047_000 | computation | Reference Data From Materials Project: {formula:Ba5SrLa2Fe4O15,spaceGroup:Cc,id:mp-698793} |
| RD_326421091819_000 | computation | Reference Data From Materials Project: {formula:Tm(FeSi)2,spaceGroup:I4/mmm,id:mp-2938} |
| RD_326450278459_000 | computation | Reference Data From Materials Project: {formula:Ti2FeSe4,spaceGroup:C2/m,id:mp-5090} |
| RD_326461464421_000 | computation | Reference Data From Materials Project: {formula:LiFePH2O5,spaceGroup:Pna2_1,id:mp-850403} |
| RD_326467377124_000 | computation | Reference Data From Materials Project: {formula:LuAg4,spaceGroup:I4/m,id:mp-568953} |
| RD_326469393166_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Fe3(WO8)2,spaceGroup:P1,id:mp-764089} |
| RD_326476076952_000 | computation | Reference Data From Materials Project: {formula:AlV2O4,spaceGroup:Fd-3m,id:mp-19456} |
| RD_326481999179_000 | computation | Reference Data From Materials Project: {formula:HfGaRu2,spaceGroup:Fm-3m,id:mp-865010} |
| RD_326493124055_000 | computation | Reference Data From Materials Project: {formula:Sr2UO4,spaceGroup:I4/mmm,id:mp-21020} |
| RD_326517665658_000 | computation | Reference Data From Materials Project: {formula:La2Ti3O9,spaceGroup:P6_3/m,id:mp-769997} |
| RD_326523302128_000 | computation | Reference Data From Materials Project: {formula:Co2PH2CO7,spaceGroup:P2_1/c,id:mp-25736} |
| RD_326530208591_000 | computation | Reference Data From Materials Project: {formula:KTcCl3,spaceGroup:Cc,id:mp-28408} |
| RD_326546381562_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2P2O9,spaceGroup:Pnma,id:mp-762720} |
| RD_326553511477_000 | computation | Reference Data From Materials Project: {formula:CdPt3,spaceGroup:Pm-3m,id:mp-866022} |
| RD_326564504042_000 | computation | Reference Data From Materials Project: {formula:HfMnTl,spaceGroup:F-43m,id:mp-631324} |
| RD_326564717946_000 | computation | Reference Data From Materials Project: {formula:Na3Sr4La3Ti10O30,spaceGroup:P1,id:mp-695582} |
| RD_326574434111_000 | computation | Reference Data From Materials Project: {formula:S2N,spaceGroup:P4_2nm,id:mp-2565} |
| RD_326587068178_000 | computation | Reference Data From Materials Project: {formula:K3IO5,spaceGroup:P4/ncc,id:mp-540618} |
| RD_326625047043_000 | computation | Fe 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_326643839657_000 | computation | Reference Data From Materials Project: {formula:Na3TlO2,spaceGroup:Pcmn,id:mp-29454} |
| RD_326649011949_000 | computation | OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_326670557593_000 | computation | Reference Data From Materials Project: {formula:Li3V2(GeO5)2,spaceGroup:Cmce,id:mp-25634} |
| RD_326672750617_000 | computation | Reference Data From Materials Project: {formula:BaPt,spaceGroup:P6_3/mmc,id:mp-31498} |
| RD_326675399636_000 | computation | Reference Data From Materials Project: {formula:Li2NbFe3O8,spaceGroup:R-3m,id:mp-776115} |
| RD_326677935623_000 | computation | Reference Data From Materials Project: {formula:Na2GeTeO6,spaceGroup:P-31c,id:mp-10340} |
| RD_326687418631_000 | computation | Reference Data From Materials Project: {formula:CaAl9Co2,spaceGroup:P6/mmm,id:mp-11350} |
| RD_326691373458_000 | computation | Reference Data From Materials Project: {formula:H3ClO5,spaceGroup:Pnma,id:mp-625148} |
| RD_326701243219_000 | computation | Reference Data From Materials Project: {formula:Pu2Co17,spaceGroup:P6_3/mmc,id:mp-568820} |
| RD_326713562723_000 | computation | Reference Data From Materials Project: {formula:USn3,spaceGroup:Pm-3m,id:mp-20336} |
| RD_326739154202_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P-1,id:mp-763957} |
| RD_326742544623_000 | computation | Reference Data From Materials Project: {formula:MgGa,spaceGroup:I4_1/a,id:mp-574266} |
| RD_326754020150_000 | computation | Reference Data From Materials Project: {formula:V18Ag7O48,spaceGroup:P1,id:mp-863907} |
| RD_326768756007_000 | computation | Reference Data From Materials Project: {formula:NaCo11O17,spaceGroup:P6_3/mmc,id:mp-775864} |
| RD_326793797374_000 | computation | Reference Data From Materials Project: {formula:Cd2Os2O7,spaceGroup:Fd-3m,id:mp-5950} |
| RD_326807273458_000 | computation | Reference Data From Materials Project: {formula:ZrGaPt,spaceGroup:P-62c,id:mp-601253} |
| RD_326815571841_000 | computation | Reference Data From Materials Project: {formula:B4COF6,spaceGroup:P2_1/c,id:mp-553954} |
| RD_326830554947_000 | computation | Reference Data From Materials Project: {formula:Sn2IF3,spaceGroup:Cmcm,id:mp-555077} |
| RD_326839272622_000 | computation | Reference Data From Materials Project: {formula:Na4Co2P(CO4)4,spaceGroup:Fddd,id:mp-771217} |
| RD_326844921143_000 | computation | CdTe 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_326845727488_000 | computation | Reference Data From Materials Project: {formula:Sr6Ga5N,spaceGroup:R-3c,id:mp-18290} |
| RD_326858329680_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P-1,id:mp-780977} |
| RD_326866477036_000 | computation | Reference Data From Materials Project: {formula:HfPtPb,spaceGroup:F-43m,id:mp-961715} |
| RD_326875247278_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_326889629820_000 | computation | Reference Data From Materials Project: {formula:MnC6S2NO5F6,spaceGroup:Pmcn,id:mp-616425} |
| RD_326896231154_000 | computation | Reference Data From Materials Project: {formula:LaNiSb3,spaceGroup:Pbma,id:mp-569538} |
| RD_326900962415_000 | computation | Reference Data From Materials Project: {formula:DyGa3,spaceGroup:P6_3/mmc,id:mp-865103} |
| RD_326925408255_000 | computation | Reference Data From Materials Project: {formula:BiSb2Os,spaceGroup:Fm-3m,id:mp-631474} |
| RD_326925430451_000 | computation | Reference Data From Materials Project: {formula:TlHg3As2Cl3,spaceGroup:Pcmb,id:mp-628647} |
| RD_326932658277_000 | computation | Reference Data From Materials Project: {formula:MgCr2O4,spaceGroup:Ibmm,id:mp-39010} |
| RD_326940853891_000 | computation | Reference Data From Materials Project: {formula:LaNb2CuClO7,spaceGroup:P4/mmm,id:mp-669354} |
| RD_326956483616_000 | computation | Reference Data From Materials Project: {formula:Y2O3,spaceGroup:Pn-3m,id:mp-673247} |
| RD_326962786539_000 | computation | OV in AFLOW crystal prototype A13B6_mC38_12_a6i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_326993514395_000 | computation | Reference Data From Materials Project: {formula:Ti3O,spaceGroup:P-31c,id:mp-2591} |
| RD_326997174827_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_327015751645_000 | computation | Reference Data From Materials Project: {formula:Y5Ga3,spaceGroup:P6_3/mcm,id:mp-510521} |
| RD_327020059597_000 | computation | Reference Data From Materials Project: {formula:Nd3InN,spaceGroup:Pm-3m,id:mp-21022} |
| RD_327026558224_000 | computation | Reference Data From Materials Project: {formula:Nb8Zn4C3,spaceGroup:Fd-3m,id:mp-672681} |
| RD_327033918344_000 | computation | Reference Data From Materials Project: {formula:LiCeSn,spaceGroup:F-43m,id:mp-11830} |
| RD_327036998919_000 | computation | Reference Data From Materials Project: {formula:Dy5Cl11,spaceGroup:P2_1/m,id:mp-669497} |
| RD_327038547693_000 | computation | Reference Data From Materials Project: {formula:CdPOs2,spaceGroup:F-43m,id:mp-631403} |
| RD_327042753155_000 | computation | Reference Data From Materials Project: {formula:AuSeClO3,spaceGroup:P-1,id:mp-560549} |
| RD_327048862152_000 | computation | Reference Data From Materials Project: {formula:Fe(IO3)3,spaceGroup:P6_3,id:mp-24993} |
| RD_327058915292_000 | computation | Reference Data From Materials Project: {formula:TiAlAu2,spaceGroup:Fm-3m,id:mp-16482} |
| RD_327069887167_000 | computation | Reference Data From Materials Project: {formula:NaCoO2,spaceGroup:P6_3/mmc,id:mp-868117} |
| RD_327073860177_000 | computation | Reference Data From Materials Project: {formula:Pm3Si,spaceGroup:Pm-3m,id:mp-867165} |
| RD_327076294840_000 | computation | Reference Data From Materials Project: {formula:Ca(BRh)2,spaceGroup:Fddd,id:mp-8431} |
| RD_327080511867_000 | computation | Reference Data From Materials Project: {formula:Si3Pt2,spaceGroup:P6_3/mmc,id:mp-10744} |
| RD_327082776875_000 | computation | Reference Data From Materials Project: {formula:Li3Nb4NiO12,spaceGroup:P1,id:mp-772009} |
| RD_327095333921_000 | computation | CdTe 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_327141542723_000 | computation | Reference Data From Materials Project: {formula:Li2V2O5F2,spaceGroup:P-1,id:mp-764224} |
| RD_327143564051_000 | computation | Reference Data From Materials Project: {formula:LiAl2Rh,spaceGroup:Fm-3m,id:mp-30821} |
| RD_327153015665_000 | computation | Reference Data From Materials Project: {formula:Ho2WO6,spaceGroup:P2_12_12_1,id:mp-772638} |
| RD_327169061244_000 | computation | Reference Data From Materials Project: {formula:HoSiCu,spaceGroup:P6_3/mmc,id:mp-4476} |
| RD_327172093693_000 | computation | Reference Data From Materials Project: {formula:InTe,spaceGroup:Pm-3m,id:mp-2819} |
| RD_327179061114_000 | computation | Reference Data From Materials Project: {formula:Na6MnSe4,spaceGroup:P6_3mc,id:mp-14780} |
| RD_327188221077_000 | computation | Reference Data From Materials Project: {formula:Pu(SiPd)2,spaceGroup:I4/mmm,id:mp-20047} |
| RD_327208698713_000 | computation | GaN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_327226662399_000 | computation | Reference Data From Materials Project: {formula:Pt,spaceGroup:Fm-3m,id:mp-126} |
| RD_327247974757_000 | computation | Reference Data From Materials Project: {formula:Li4FeNi3O8,spaceGroup:P-1,id:mp-765712} |
| RD_327258333901_000 | computation | Reference Data From Materials Project: {formula:VCl2,spaceGroup:P-3m1,id:mp-22877} |
| RD_327258844001_000 | computation | Reference Data From Materials Project: {formula:SrCu3(SnO3)4,spaceGroup:Im3,id:mp-17119} |
| RD_327319113203_000 | computation | Reference Data From Materials Project: {formula:Gd3TaO7,spaceGroup:P-1,id:mp-779424} |
| RD_327340234394_000 | computation | Reference Data From Materials Project: {formula:KAg(CN)2,spaceGroup:P-31c,id:mp-582994} |
| RD_327341253039_000 | computation | Reference Data From Materials Project: {formula:Ho6Fe23,spaceGroup:Fm-3m,id:mp-2759} |
| RD_327344961524_000 | computation | Reference Data From Materials Project: {formula:NaBeAs,spaceGroup:P6_3/mmc,id:mp-9573} |
| RD_327346643073_000 | computation | Reference Data From Materials Project: {formula:Ce(WO4)2,spaceGroup:Pbca,id:mp-779827} |
| RD_327355776003_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_327356288914_000 | computation | Reference Data From Materials Project: {formula:Dy2Zr2O7,spaceGroup:P4_12_12,id:mp-771828} |
| RD_327366668696_000 | computation | SeZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_327376064284_000 | computation | Reference Data From Materials Project: {formula:YS,spaceGroup:Fm-3m,id:mp-1534} |
| RD_327383793005_000 | computation | Reference Data From Materials Project: {formula:EuGeAu,spaceGroup:Im2m,id:mp-9293} |
| RD_327412374804_000 | computation | Reference Data From Materials Project: {formula:Sr4In13Au9,spaceGroup:P-6m2,id:mp-570807} |
| RD_327415837809_000 | computation | Reference Data From Materials Project: {formula:Li2CoO2,spaceGroup:P-3m1,id:mp-775097} |
| RD_327431924837_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-779411} |
| RD_327432362816_000 | computation | Reference Data From Materials Project: {formula:Cu(SbO3)2,spaceGroup:P4_2/mnm,id:mp-5831} |
| RD_327493850893_000 | computation | Reference Data From Materials Project: {formula:Ce10(B3C4)3,spaceGroup:P4_12_12,id:mp-569274} |
| RD_327498709791_000 | computation | Reference Data From Materials Project: {formula:YbRbF3,spaceGroup:Pm-3m,id:mp-6952} |
| RD_327500254758_000 | computation | Reference Data From Materials Project: {formula:Bi3BrO4,spaceGroup:P4/mmm,id:mp-866311} |
| RD_327516720549_000 | computation | Reference Data From Materials Project: {formula:Li6Fe7O15,spaceGroup:Cm,id:mp-762600} |
| RD_327568311891_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2_1,id:mp-779360} |
| RD_327589363330_000 | computation | Reference Data From Materials Project: {formula:Mn4N,spaceGroup:Pm-3m,id:mp-637576} |
| RD_327590427919_000 | computation | Reference Data From Materials Project: {formula:Li2VSiO5,spaceGroup:P4/nmm,id:mp-18860} |
| RD_327604854241_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_327617310906_000 | computation | Reference Data From Materials Project: {formula:K2Na2Gd4Nb2O13,spaceGroup:C2/c,id:mp-680381} |
| RD_327618386297_000 | computation | CdTe 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_327625025809_000 | computation | Reference Data From Materials Project: {formula:SrSe2O5,spaceGroup:P-1,id:mp-28346} |
| RD_327631524273_000 | computation | Reference Data From Materials Project: {formula:SbCNCl4O,spaceGroup:P6_3/m,id:mp-557961} |
| RD_327635654787_000 | computation | Reference Data From Materials Project: {formula:Li2Bi5B3O13,spaceGroup:P2_1/m,id:mp-768740} |
| RD_327645121877_000 | computation | Reference Data From Materials Project: {formula:LiNi4(PO4)3,spaceGroup:I-42d,id:mp-32332} |
| RD_327646758019_000 | computation | Reference Data From Materials Project: {formula:TiOF2,spaceGroup:P4_2/mmc,id:mp-37473} |
| RD_327649081086_000 | computation | Reference Data From Materials Project: {formula:Li5SbS3I2,spaceGroup:Pmnn,id:mp-559814} |
| RD_327658651577_000 | computation | Reference Data From Materials Project: {formula:AcN,spaceGroup:P6_3mc,id:mp-866056} |
| RD_327664848184_000 | computation | Reference Data From Materials Project: {formula:Cs2Sn2O3,spaceGroup:Pmcn,id:mp-540796} |
| RD_327695674414_000 | computation | Reference Data From Materials Project: {formula:Mn3(PO4)2,spaceGroup:P2_1/c,id:mp-763259} |
| RD_327703168197_000 | computation | Reference Data From Materials Project: {formula:BeO,spaceGroup:F-43m,id:mp-1778} |
| RD_327722776727_000 | computation | Reference Data From Materials Project: {formula:LiCo2Si,spaceGroup:Fm-3m,id:mp-867293} |
| RD_327724726489_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:C2/m,id:mp-540026} |
| RD_327727141166_000 | computation | Reference Data From Materials Project: {formula:YCuPbS3,spaceGroup:Cmcm,id:mp-865203} |
| RD_327732099005_000 | computation | Reference Data From Materials Project: {formula:K6Si2O7,spaceGroup:P2_1/c,id:mp-30990} |
| RD_327734610758_000 | computation | Reference Data From Materials Project: {formula:Ta2PbO6,spaceGroup:Pbcn,id:mp-771771} |
| RD_327740754217_000 | computation | Reference Data From Materials Project: {formula:V2Bi7O15,spaceGroup:C2/c,id:mp-647265} |
| RD_327762877386_000 | computation | Reference Data From Materials Project: {formula:WO2F,spaceGroup:C2/c,id:mp-765195} |
| RD_327769427579_000 | computation | Reference Data From Materials Project: {formula:VRe2O9,spaceGroup:Cmc2_1,id:mp-32532} |
| RD_327809493008_000 | computation | Reference Data From Materials Project: {formula:Ti3In,spaceGroup:P6_3/mmc,id:mp-866046} |
| RD_327814689524_000 | computation | Reference Data From Materials Project: {formula:Li5V(PO4)3,spaceGroup:P1,id:mp-763444} |
| RD_327822304616_000 | computation | Reference Data From Materials Project: {formula:Sr4Mn2CoO9,spaceGroup:P321,id:mp-706805} |
| RD_327852607173_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ga,spaceGroup:Fm-3m,id:mp-30648} |
| RD_327852930002_000 | computation | Reference Data From Materials Project: {formula:U2Ni12P7,spaceGroup:P-6,id:mp-504856} |
| RD_327858748093_000 | computation | Reference Data From Materials Project: {formula:Fe2P2H9NO11,spaceGroup:P2_1/c,id:mp-541027} |
| RD_327859157162_000 | computation | Reference Data From Materials Project: {formula:AlPt3,spaceGroup:Pm-3m,id:mp-188} |
| RD_327903073932_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_327920383194_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3Sn5O16,spaceGroup:P1,id:mp-770127} |
| RD_327924211063_000 | computation | Reference Data From Materials Project: {formula:Er2AgRu,spaceGroup:Fm-3m,id:mp-862978} |
| RD_327939176727_000 | computation | Reference Data From Materials Project: {formula:PmCaPt2,spaceGroup:Fm-3m,id:mp-862886} |
| RD_327943804485_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-31c,id:mp-556464} |
| RD_327944000577_000 | computation | CdSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_327947588895_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:C2/m,id:mp-31724} |
| RD_327949408041_000 | computation | NbNi in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_327958957499_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:P1,id:mp-685413} |
| RD_327969840776_000 | computation | Reference Data From Materials Project: {formula:NaGe2N3,spaceGroup:Cmc2_1,id:mp-14433} |
| RD_327979251523_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_327989242443_000 | computation | Reference Data From Materials Project: {formula:SrHfRe2,spaceGroup:F-43m,id:mp-631392} |
| RD_327993400916_000 | computation | Reference Data From Materials Project: {formula:ZrInNi4,spaceGroup:F-43m,id:mp-637771} |
| RD_327994638682_000 | computation | Reference Data From Materials Project: {formula:HoInIr,spaceGroup:P-62m,id:mp-13525} |
| RD_327998028061_000 | computation | Reference Data From Materials Project: {formula:Li3V(PO4)2,spaceGroup:P2_1/c,id:mp-540344} |
| RD_327998216933_000 | computation | Reference Data From Materials Project: {formula:Tb2TiO5,spaceGroup:Pnma,id:mp-781646} |
| RD_328015861374_000 | computation | Reference Data From Materials Project: {formula:Sc2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-647205} |
| RD_328030321893_000 | computation | Rb in AFLOW crystal prototype A_oC52_20_a6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_328075523391_000 | computation | Reference Data From Materials Project: {formula:AlMo3,spaceGroup:Pm-3n,id:mp-259} |
| RD_328083276149_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-764575} |
| RD_328102108215_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-778585} |
| RD_328141401023_000 | computation | Reference Data From Materials Project: {formula:Li22Pb5,spaceGroup:F-43m,id:mp-573651} |
| RD_328153997762_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_328199051068_000 | computation | Reference Data From Materials Project: {formula:LiV(PO4)2,spaceGroup:P2_1/c,id:mp-32465} |
| RD_328217922636_000 | computation | ClRb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_328228698684_000 | computation | Reference Data From Materials Project: {formula:Li7Nb2Fe3O16,spaceGroup:P1,id:mp-769877} |
| RD_328233439545_000 | computation | Reference Data From Materials Project: {formula:Na3Co2SbO6,spaceGroup:C2/m,id:mp-19087} |
| RD_328262824925_000 | computation | Reference Data From Materials Project: {formula:TeO3,spaceGroup:Pnna,id:mp-754658} |
| RD_328272929379_000 | computation | Reference Data From Materials Project: {formula:CeMgTl,spaceGroup:P-62m,id:mp-21518} |
| RD_328290029110_000 | computation | Reference Data From Materials Project: {formula:BaAl2,spaceGroup:Fd-3m,id:mp-551} |
| RD_328297553686_000 | computation | Reference Data From Materials Project: {formula:Fe2C,spaceGroup:Pmnn,id:mp-1871} |
| RD_328308345879_000 | computation | Reference Data From Materials Project: {formula:Nb2Ni4O9,spaceGroup:Fd2d,id:mp-651075} |
| RD_328311006814_000 | computation | Reference Data From Materials Project: {formula:YbSiAu,spaceGroup:Imm2,id:mp-10443} |
| RD_328316803412_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Pmnb,id:mp-5857} |
| RD_328328299426_000 | computation | Reference Data From Materials Project: {formula:LiAl2Ni,spaceGroup:Fm-3m,id:mp-862318} |
| RD_328333203812_000 | computation | Reference Data From Materials Project: {formula:Sm(CoSi)2,spaceGroup:I4/mmm,id:mp-15968} |
| RD_328333731464_000 | computation | Reference Data From Materials Project: {formula:NdSnPd,spaceGroup:Pmnb,id:mp-22695} |
| RD_328338511245_000 | computation | Reference Data From Materials Project: {formula:AlFeO3,spaceGroup:Pbnm,id:mp-776883} |
| RD_328349638425_000 | computation | Reference Data From Materials Project: {formula:LiSO3F,spaceGroup:C2/m,id:mp-7744} |
| RD_328350647272_000 | computation | Reference Data From Materials Project: {formula:CsPbF3,spaceGroup:Pm-3m,id:mp-5811} |
| RD_328384171121_000 | computation | Reference Data From Materials Project: {formula:RbLi2Cr2(BO3)3,spaceGroup:P2/c,id:mp-770630} |
| RD_328386930479_000 | computation | Reference Data From Materials Project: {formula:MnH12C2(NCl2)2,spaceGroup:P4_2/ncm,id:mp-569124} |
| RD_328388767299_000 | computation | Reference Data From Materials Project: {formula:Zn(ReO4)2,spaceGroup:P-3,id:mp-10326} |
| RD_328389503658_000 | computation | Reference Data From Materials Project: {formula:K2CoPCO7,spaceGroup:P2_1/m,id:mp-773463} |
| RD_328392835666_000 | computation | Reference Data From Materials Project: {formula:Sm2Ta2Cl2O7,spaceGroup:C2/m,id:mp-554623} |
| RD_328403494627_000 | computation | Reference Data From Materials Project: {formula:LiP(WO4)2,spaceGroup:P2_1,id:mp-763526} |
| RD_328427503775_000 | computation | Reference Data From Materials Project: {formula:LuWO4,spaceGroup:I4_1/a,id:mp-769692} |
| RD_328436983034_000 | computation | Reference Data From Materials Project: {formula:KRb2CrF6,spaceGroup:Fm-3m,id:mp-556264} |
| RD_328437082888_000 | computation | Reference Data From Materials Project: {formula:Ti3TlN,spaceGroup:Pm-3m,id:mp-9964} |
| RD_328445956439_000 | computation | Reference Data From Materials Project: {formula:La2Cu(SeO3)4,spaceGroup:P2_1/c,id:mp-18267} |
| RD_328458317764_000 | computation | Reference Data From Materials Project: {formula:BaZrO3,spaceGroup:Pm-3m,id:mp-3834} |
| RD_328459597990_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:C2,id:mp-767226} |
| RD_328461245283_000 | computation | Reference Data From Materials Project: {formula:CsHg5Cl11,spaceGroup:C2/m,id:mp-568628} |
| RD_328471963091_000 | computation | Reference Data From Materials Project: {formula:Ti2Se,spaceGroup:Pmcn,id:mp-680576} |
| RD_328478177874_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P2_1/c,id:mp-32525} |
| RD_328510549882_000 | computation | Reference Data From Materials Project: {formula:ZrPRu,spaceGroup:Pmnb,id:mp-22268} |
| RD_328519033561_000 | computation | Reference Data From Materials Project: {formula:Rb2SbBr6,spaceGroup:Fm-3m,id:mp-866668} |
| RD_328537008518_000 | computation | Reference Data From Materials Project: {formula:K10Co4O9,spaceGroup:P1,id:mp-690511} |
| RD_328591524934_000 | computation | Reference Data From Materials Project: {formula:Al2ZnSe4,spaceGroup:I-4,id:mp-7907} |
| RD_328594306130_000 | computation | Reference Data From Materials Project: {formula:TbGe2Pt,spaceGroup:Immm,id:mp-20054} |
| RD_328615881484_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_328647529643_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2O5,spaceGroup:P2_1/c,id:mp-760979} |
| RD_328658235102_000 | computation | Reference Data From Materials Project: {formula:Li7V3P8O29,spaceGroup:P1,id:mp-761912} |
| RD_328677807996_000 | computation | Reference Data From Materials Project: {formula:BTe3(OF5)3,spaceGroup:P6_3/m,id:mp-561226} |
| RD_328682064436_000 | computation | Reference Data From Materials Project: {formula:K(SnAu2)2,spaceGroup:I-4c2,id:mp-30402} |
| RD_328685796115_000 | computation | Reference Data From Materials Project: {formula:Sc2TcHg,spaceGroup:Fm-3m,id:mp-862375} |
| RD_328701535288_000 | computation | Reference Data From Materials Project: {formula:CaPt2,spaceGroup:Fd-3m,id:mp-842} |
| RD_328713587256_000 | computation | Reference Data From Materials Project: {formula:SrIn,spaceGroup:Cc,id:mp-608072} |
| RD_328735312594_000 | computation | Reference Data From Materials Project: {formula:Co3(O2F)2,spaceGroup:C2/m,id:mp-782701} |
| RD_328747762120_000 | computation | Reference Data From Materials Project: {formula:AsKrF7,spaceGroup:P2_1/c,id:mp-30010} |
| RD_328792362951_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5(FeO6)2,spaceGroup:P1,id:mp-849955} |
| RD_328823919024_000 | computation | Reference Data From Materials Project: {formula:LiGd6B3O14,spaceGroup:P2_1/c,id:mp-581285} |
| RD_328858365098_000 | computation | Reference Data From Materials Project: {formula:Yb7Al5Ge8,spaceGroup:C2/m,id:mp-583724} |
| RD_328859509339_000 | computation | Reference Data From Materials Project: {formula:Gd3Co11B4,spaceGroup:P6/mmm,id:mp-605854} |
| RD_328865930875_000 | computation | Reference Data From Materials Project: {formula:Ti(GaO2)4,spaceGroup:C2/m,id:mp-553991} |
| RD_328892903598_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(PO3)6,spaceGroup:P1,id:mp-762422} |
| RD_328899388269_000 | computation | Reference Data From Materials Project: {formula:Ta2NbOs,spaceGroup:Fm-3m,id:mp-864639} |
| RD_328914255198_000 | computation | Reference Data From Materials Project: {formula:Ca2IN,spaceGroup:P6_3/mmc,id:mp-28553} |
| RD_328915461977_000 | computation | Reference Data From Materials Project: {formula:Sc6Pb5,spaceGroup:Imcb,id:mp-672313} |
| RD_328930563553_000 | computation | Reference Data From Materials Project: {formula:RbAg7S4,spaceGroup:P4/n,id:mp-30543} |
| RD_328934301513_000 | computation | Reference Data From Materials Project: {formula:Na4VP2O9,spaceGroup:Pcab,id:mp-705037} |
| RD_328935599075_000 | computation | Reference Data From Materials Project: {formula:PmInAu2,spaceGroup:Fm-3m,id:mp-862917} |
| RD_328957969648_000 | computation | Reference Data From Materials Project: {formula:CrPS4,spaceGroup:C2/m,id:mp-542096} |
| RD_328975941433_000 | computation | Reference Data From Materials Project: {formula:NdOsO4,spaceGroup:P2_1cn,id:mp-621994} |
| RD_329016518571_000 | computation | Reference Data From Materials Project: {formula:CaMn4(CuO4)3,spaceGroup:Im3,id:mp-510570} |
| RD_329020749552_000 | computation | Reference Data From Materials Project: {formula:Ce(SiAu)2,spaceGroup:I4/mmm,id:mp-5173} |
| RD_329021038142_000 | computation | Reference Data From Materials Project: {formula:Y2IrRh,spaceGroup:Fm-3m,id:mp-865603} |
| RD_329048344563_000 | computation | Reference Data From Materials Project: {formula:BH3NF4,spaceGroup:P-1,id:mp-697120} |
| RD_329049566544_000 | computation | Reference Data From Materials Project: {formula:K14(Tl7Cd3)3,spaceGroup:P-62m,id:mp-569896} |
| RD_329050723069_000 | computation | Reference Data From Materials Project: {formula:CaLaI5,spaceGroup:Cmcm,id:mp-772082} |
| RD_329070844103_000 | computation | Reference Data From Materials Project: {formula:Ba2Cu5F14,spaceGroup:C2/c,id:mp-29457} |
| RD_329081033986_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:Cm,id:mp-27249} |
| RD_329093952270_000 | computation | Reference Data From Materials Project: {formula:Ag2O,spaceGroup:Imcb,id:mp-754338} |
| RD_329102340830_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:Imma,id:mp-776137} |
| RD_329109299101_000 | computation | Reference Data From Materials Project: {formula:Yb4Cu2Sn5,spaceGroup:Pmnm,id:mp-630820} |
| RD_329123500359_000 | computation | Reference Data From Materials Project: {formula:Yb5Ge3,spaceGroup:P6_3/mcm,id:mp-11595} |
| RD_329127112371_000 | computation | Reference Data From Materials Project: {formula:Hf2CuGe4,spaceGroup:Cmcm,id:mp-17801} |
| RD_329132176678_000 | computation | Reference Data From Materials Project: {formula:FeAgS2,spaceGroup:I-42d,id:mp-5058} |
| RD_329136947588_000 | computation | Reference Data From Materials Project: {formula:Ba6Ti2Nb10Si8O51,spaceGroup:P1,id:mp-677246} |
| RD_329145211084_000 | computation | Reference Data From Materials Project: {formula:RbSn3,spaceGroup:P6_3/mmc,id:mp-867229} |
| RD_329145578716_000 | computation | Reference Data From Materials Project: {formula:CdH20C2S2(NO2)6,spaceGroup:P-1,id:mp-690848} |
| RD_329168713046_000 | computation | Reference Data From Materials Project: {formula:Sb6Pb4S13,spaceGroup:P1,id:mp-27907} |
| RD_329174843797_000 | computation | Reference Data From Materials Project: {formula:Ca3TeO6,spaceGroup:P2_1/c,id:mp-5279} |
| RD_329183435485_000 | computation | Reference Data From Materials Project: {formula:Ga2CuO4,spaceGroup:Cm,id:mp-685544} |
| RD_329195264025_000 | computation | Reference Data From Materials Project: {formula:Ca3La5Mn6(CuO12)2,spaceGroup:P1,id:mp-706245} |
| RD_329208659338_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3IO12,spaceGroup:P-43n,id:mp-40226} |
| RD_329208845857_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_329248110108_000 | computation | Reference Data From Materials Project: {formula:TaCu3Se4,spaceGroup:P-43m,id:mp-4081} |
| RD_329256621585_000 | computation | Reference Data From Materials Project: {formula:Li14Ti21O48,spaceGroup:Cm,id:mp-530600} |
| RD_329261726842_000 | computation | Reference Data From Materials Project: {formula:Ta,spaceGroup:Fm-3m,id:mp-6986} |
| RD_329296062543_000 | computation | Reference Data From Materials Project: {formula:Sb2OF8,spaceGroup:P2/c,id:mp-758899} |
| RD_329308337402_000 | computation | Reference Data From Materials Project: {formula:Ba14LiY7(Cu10O21)2,spaceGroup:P1,id:mp-774711} |
| RD_329326242916_000 | computation | Reference Data From Materials Project: {formula:In2Bi2O7,spaceGroup:P2_1,id:mp-768468} |
| RD_329333126625_000 | computation | Reference Data From Materials Project: {formula:CsReO4,spaceGroup:I4_1/amd,id:mp-505130} |
| RD_329382870483_000 | computation | Reference Data From Materials Project: {formula:Ba3(Ge2C)2,spaceGroup:Ibam,id:mp-675489} |
| RD_329384814373_000 | computation | Reference Data From Materials Project: {formula:Lu2ZnIr,spaceGroup:Fm-3m,id:mp-865260} |
| RD_329394265045_000 | computation | Reference Data From Materials Project: {formula:Ga2I3,spaceGroup:P2_1/c,id:mp-636675} |
| RD_329400565839_000 | computation | Reference Data From Materials Project: {formula:YbCd,spaceGroup:Pm-3m,id:mp-1857} |
| RD_329403068462_000 | computation | Reference Data From Materials Project: {formula:Pr3(AgSn)4,spaceGroup:Immm,id:mp-567241} |
| RD_329419212094_000 | computation | Reference Data From Materials Project: {formula:RuO2,spaceGroup:Pa3,id:mp-8909} |
| RD_329419428753_000 | computation | Reference Data From Materials Project: {formula:Ba10Ta10(N3O7)3,spaceGroup:Pmmm,id:mp-40160} |
| RD_329421732744_000 | computation | Reference Data From Materials Project: {formula:Tb3NbO7,spaceGroup:Cmcm,id:mp-756135} |
| RD_329434256408_000 | computation | Reference Data From Materials Project: {formula:Bi2(PO4)3,spaceGroup:P2_1/c,id:mp-26100} |
| RD_329459741507_000 | computation | Reference Data From Materials Project: {formula:NaVS2,spaceGroup:R-3m,id:mp-10224} |
| RD_329461248746_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:P-1,id:mp-853256} |
| RD_329464130228_000 | computation | Reference Data From Materials Project: {formula:Te3Pt2,spaceGroup:R-3m,id:mp-541180} |
| RD_329465350226_000 | computation | Reference Data From Materials Project: {formula:Na2Si4Cu2O11,spaceGroup:P-1,id:mp-559415} |
| RD_329474835447_000 | computation | Reference Data From Materials Project: {formula:NaTaO3,spaceGroup:P1,id:mp-676280} |
| RD_329486055758_000 | computation | Reference Data From Materials Project: {formula:CaSi2(BO4)2,spaceGroup:Pmnb,id:mp-6419} |
| RD_329486250246_000 | computation | Reference Data From Materials Project: {formula:ErNi3,spaceGroup:R-3m,id:mp-1051} |
| RD_329486429399_000 | computation | Reference Data From Materials Project: {formula:CaMg2Ni9,spaceGroup:R-3m,id:mp-12695} |
| RD_329491969369_000 | computation | Reference Data From Materials Project: {formula:VP,spaceGroup:P6_3/mmc,id:mp-569402} |
| RD_329499205826_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_329502057761_000 | computation | Reference Data From Materials Project: {formula:K2OsCl6,spaceGroup:Fm-3m,id:mp-23533} |
| RD_329510209355_000 | computation | Reference Data From Materials Project: {formula:NaBiCSO7,spaceGroup:P2_1,id:mp-770332} |
| RD_329513028839_000 | computation | Reference Data From Materials Project: {formula:SnI4,spaceGroup:P-43m,id:mp-571436} |
| RD_329514593403_000 | computation | Reference Data From Materials Project: {formula:Be12Pd,spaceGroup:I4/mmm,id:mp-12666} |
| RD_329526673209_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_329531393719_000 | computation | Reference Data From Materials Project: {formula:Ce3NCl6,spaceGroup:Pbca,id:mp-667362} |
| RD_329542258943_000 | computation | Reference Data From Materials Project: {formula:Li2HoIn,spaceGroup:Fm-3m,id:mp-865622} |
| RD_329555616849_000 | computation | Reference Data From Materials Project: {formula:Ce(SmS2)2,spaceGroup:I-42d,id:mp-34009} |
| RD_329564763920_000 | computation | Reference Data From Materials Project: {formula:Fe5O8,spaceGroup:P4_332,id:mp-543082} |
| RD_329578548872_000 | computation | Reference Data From Materials Project: {formula:CeCo5,spaceGroup:P6/mmm,id:mp-764} |
| RD_329586801158_000 | computation | Reference Data From Materials Project: {formula:Na7Y2P7O24,spaceGroup:P2/c,id:mp-559103} |
| RD_329601801091_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-778615} |
| RD_329637500232_000 | computation | Reference Data From Materials Project: {formula:Bi(BO2)3,spaceGroup:P2_1/c,id:mp-556548} |
| RD_329666731866_000 | computation | Na 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_329701159547_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-775561} |
| RD_329702131084_000 | computation | Reference Data From Materials Project: {formula:MnAs,spaceGroup:Pmnb,id:mp-22240} |
| RD_329715588837_000 | computation | Reference Data From Materials Project: {formula:Cd(InS2)2,spaceGroup:Fd-3m,id:mp-559200} |
| RD_329720752879_000 | computation | Reference Data From Materials Project: {formula:Sc3InB,spaceGroup:Pm-3m,id:mp-19726} |
| RD_329728006815_000 | computation | Reference Data From Materials Project: {formula:Co3C9SO9,spaceGroup:P-1,id:mp-704489} |
| RD_329731528765_000 | computation | Reference Data From Materials Project: {formula:LiCaUF8,spaceGroup:I-4,id:mp-632402} |
| RD_329732941620_000 | computation | Reference Data From Materials Project: {formula:EuK4(PS4)2,spaceGroup:C2/m,id:mp-669560} |
| RD_329745948630_000 | computation | Reference Data From Materials Project: {formula:BaH6Cl2O11,spaceGroup:P6_3/m,id:mp-23944} |
| RD_329751783463_000 | computation | Reference Data From Materials Project: {formula:BaLiLaTeO6,spaceGroup:F-43m,id:mp-40189} |
| RD_329757602238_000 | computation | Reference Data From Materials Project: {formula:KNb2PO8,spaceGroup:R3,id:mp-773047} |
| RD_329770704990_000 | computation | Reference Data From Materials Project: {formula:Li3Sc2(PO4)3,spaceGroup:P2_1/c,id:mp-6565} |
| RD_329788475776_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Ni5O12,spaceGroup:C2,id:mp-762611} |
| RD_329791140003_000 | computation | Reference Data From Materials Project: {formula:BaF2,spaceGroup:Fm-3m,id:mp-1029} |
| RD_329801609112_000 | computation | CFe in AFLOW crystal prototype AB4_mP10_11_e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_329816727383_000 | computation | Reference Data From Materials Project: {formula:RbCuPdSe5,spaceGroup:P2_1/m,id:mp-11115} |
| RD_329840000320_000 | computation | Reference Data From Materials Project: {formula:SnPSe3,spaceGroup:Pc,id:mp-570370} |
| RD_329841830242_000 | computation | Reference Data From Materials Project: {formula:Cs3GaO3,spaceGroup:P2_13,id:mp-772181} |
| RD_329853039328_000 | computation | Reference Data From Materials Project: {formula:Sr2In4Pt3,spaceGroup:P-62m,id:mp-21718} |
| RD_329867027628_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2CoH10,spaceGroup:P-62c,id:mp-24670} |
| RD_329891433613_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:I4/mcm,id:mp-3442} |
| RD_329891812278_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:C2/c,id:mp-752675} |
| RD_329898962633_000 | computation | Reference Data From Materials Project: {formula:RbLi7Ge8,spaceGroup:P6_3mc,id:mp-29974} |
| RD_329917419268_000 | computation | Reference Data From Materials Project: {formula:Ca9Cr(PO4)7,spaceGroup:R3c,id:mp-565894} |
| RD_329921224112_000 | computation | Reference Data From Materials Project: {formula:La7C3I10,spaceGroup:P-1,id:mp-567729} |
| RD_329925329877_000 | computation | Reference Data From Materials Project: {formula:Rb3Tm(SO4)3,spaceGroup:Cc,id:mp-680781} |
| RD_329944299807_000 | computation | Reference Data From Materials Project: {formula:Rb2Th(PSe3)3,spaceGroup:P1,id:mp-541947} |
| RD_329955209076_000 | computation | Reference Data From Materials Project: {formula:HgClO3,spaceGroup:P2_1/c,id:mp-30937} |
| RD_329965402402_000 | computation | Reference Data From Materials Project: {formula:CsCeCuS3,spaceGroup:Cmcm,id:mp-510569} |
| RD_329975772267_000 | computation | Reference Data From Materials Project: {formula:Sr2LiPt,spaceGroup:Fm-3m,id:mp-862745} |
| RD_329981423673_000 | computation | Reference Data From Materials Project: {formula:PuNi4,spaceGroup:C2/m,id:mp-569318} |
| RD_329983169805_000 | computation | Reference Data From Materials Project: {formula:EuI2,spaceGroup:Pcab,id:mp-570799} |
| RD_329991168468_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_330004432299_000 | computation | Reference Data From Materials Project: {formula:DyNiBi,spaceGroup:F-43m,id:mp-30452} |
| RD_330010054799_000 | computation | Reference Data From Materials Project: {formula:CsPr(PO3)4,spaceGroup:P2_1/c,id:mp-572543} |
| RD_330021754640_000 | computation | Reference Data From Materials Project: {formula:MgZrAu2,spaceGroup:Fm-3m,id:mp-864920} |
| RD_330054632792_000 | computation | Reference Data From Materials Project: {formula:ZnNi3Sb2,spaceGroup:P-3m1,id:mp-11620} |
| RD_330068499220_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_330068828825_000 | computation | Reference Data From Materials Project: {formula:Dy2AgOs,spaceGroup:Fm-3m,id:mp-864977} |
| RD_330070999351_000 | computation | Reference Data From Materials Project: {formula:LiAsH6(OF2)3,spaceGroup:P6_3mc,id:mp-556562} |
| RD_330077656636_000 | computation | Reference Data From Materials Project: {formula:P2W3O13,spaceGroup:Pmnb,id:mp-504665} |
| RD_330086021890_000 | computation | Reference Data From Materials Project: {formula:CeDyS3,spaceGroup:Pmnb,id:mp-20775} |
| RD_330094842835_000 | computation | CV 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_330107644156_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmma,id:mp-600007} |
| RD_330115968580_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(P2O7)2,spaceGroup:P1,id:mp-850465} |
| RD_330123777192_000 | computation | Reference Data From Materials Project: {formula:Na2MnBAsO7,spaceGroup:P2_1/m,id:mp-771501} |
| RD_330161186502_000 | computation | Reference Data From Materials Project: {formula:YBO3,spaceGroup:Cmcm,id:mp-29205} |
| RD_330171610389_000 | computation | Reference Data From Materials Project: {formula:Cu2SeO4,spaceGroup:P2_1/c,id:mp-560561} |
| RD_330176043816_000 | computation | Reference Data From Materials Project: {formula:CSN2OF2,spaceGroup:P-1,id:mp-648193} |
| RD_330192219977_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:C2/c,id:mp-773900} |
| RD_330193109454_000 | computation | Reference Data From Materials Project: {formula:Ba2Li3(PO3)7,spaceGroup:P2_1/c,id:mp-555958} |
| RD_330210515517_000 | computation | Reference Data From Materials Project: {formula:K3Na(MoO4)2,spaceGroup:C2/c,id:mp-622501} |
| RD_330236417488_000 | computation | Reference Data From Materials Project: {formula:Tm5(ReO6)2,spaceGroup:C2/m,id:mp-10094} |
| RD_330239322898_000 | computation | Reference Data From Materials Project: {formula:Li9Fe23O32,spaceGroup:C2,id:mp-773975} |
| RD_330241218354_000 | computation | Reference Data From Materials Project: {formula:NdPb7F17,spaceGroup:P1,id:mp-674506} |
| RD_330262929324_000 | computation | Reference Data From Materials Project: {formula:Na2LiCuPCO7,spaceGroup:P2_1/m,id:mp-776432} |
| RD_330274382283_000 | computation | Reference Data From Materials Project: {formula:TiCu2P,spaceGroup:I4_1/amd,id:mp-569532} |
| RD_330285083308_000 | computation | Reference Data From Materials Project: {formula:NdAl4,spaceGroup:I4/mmm,id:mp-1834} |
| RD_330304226581_000 | computation | Reference Data From Materials Project: {formula:LiMnOF2,spaceGroup:Pbc2_1,id:mp-763872} |
| RD_330323103389_000 | computation | Reference Data From Materials Project: {formula:LiSn5Rh3,spaceGroup:Pbcm,id:mp-638141} |
| RD_330327673975_000 | computation | Reference Data From Materials Project: {formula:Sr2MgH6,spaceGroup:P-3m1,id:mp-644225} |
| RD_330329590413_000 | computation | Reference Data From Materials Project: {formula:Fe3Ni(PO4)4,spaceGroup:Pm,id:mp-775017} |
| RD_330340859837_000 | computation | Reference Data From Materials Project: {formula:EuCl2,spaceGroup:Pmnb,id:mp-22887} |
| RD_330357955430_000 | computation | Reference Data From Materials Project: {formula:Hg2GeO4,spaceGroup:Fddd,id:mp-13995} |
| RD_330373195194_000 | computation | Reference Data From Materials Project: {formula:Lu(HO)3,spaceGroup:P6_3/m,id:mp-755902} |
| RD_330403452759_000 | computation | Reference Data From Materials Project: {formula:Re3Ge7,spaceGroup:Cmcm,id:mp-29141} |
| RD_330404006571_000 | computation | Reference Data From Materials Project: {formula:Y2W2O9,spaceGroup:P-1,id:mp-772529} |
| RD_330415458512_000 | computation | Reference Data From Materials Project: {formula:Li8NiO5F,spaceGroup:P1,id:mp-764897} |
| RD_330417872286_000 | computation | Reference Data From Materials Project: {formula:As,spaceGroup:Pm-3m,id:mp-10} |
| RD_330429497366_000 | computation | Reference Data From Materials Project: {formula:GdBPd3,spaceGroup:Pm-3m,id:mp-20967} |
| RD_330437800058_000 | computation | Reference Data From Materials Project: {formula:TlCrTe2,spaceGroup:P-3m1,id:mp-4638} |
| RD_330452476790_000 | computation | Reference Data From Materials Project: {formula:Sm2B4O9,spaceGroup:C2/c,id:mp-647281} |
| RD_330454292341_000 | computation | Reference Data From Materials Project: {formula:Ba(MnP)2,spaceGroup:I4/mmm,id:mp-19857} |
| RD_330477080575_000 | computation | Reference Data From Materials Project: {formula:Ho,spaceGroup:Fm-3m,id:mp-10765} |
| RD_330488490099_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P6_322,id:mp-763101} |
| RD_330520605706_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_330522323360_000 | computation | Reference Data From Materials Project: {formula:Te2S(O2F3)2,spaceGroup:P2_12_12_1,id:mp-555457} |
| RD_330524213579_000 | computation | Reference Data From Materials Project: {formula:Mn3(AgO2)4,spaceGroup:P1,id:mp-705778} |
| RD_330537244976_000 | computation | Reference Data From Materials Project: {formula:SmBeF4,spaceGroup:Pc2_1n,id:mp-573044} |
| RD_330546203493_000 | computation | Reference Data From Materials Project: {formula:Hf5Ga3,spaceGroup:P6_3/mcm,id:mp-22337} |
| RD_330554654719_000 | computation | Reference Data From Materials Project: {formula:KAl2P2H5O11,spaceGroup:P2_12_12_1,id:mp-730945} |
| RD_330561264157_000 | computation | Reference Data From Materials Project: {formula:Na2SnO3,spaceGroup:C2/m,id:mp-754745} |
| RD_330571826425_000 | computation | Reference Data From Materials Project: {formula:TaAlPt,spaceGroup:F-43m,id:mp-961679} |
| RD_330575784074_000 | computation | Reference Data From Materials Project: {formula:NaTlPd2,spaceGroup:Fm-3m,id:mp-865126} |
| RD_330599293696_000 | computation | Reference Data From Materials Project: {formula:Ho(CrGe)6,spaceGroup:P6/mmm,id:mp-9441} |
| RD_330609130300_000 | computation | Reference Data From Materials Project: {formula:Ba6Ti5S15O,spaceGroup:C222_1,id:mp-555781} |
| RD_330620727516_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si3H6O13,spaceGroup:Cc,id:mp-707746} |
| RD_330625500865_000 | computation | Reference Data From Materials Project: {formula:K2SeBr6,spaceGroup:Fm-3m,id:mp-23036} |
| RD_330632128693_000 | computation | Reference Data From Materials Project: {formula:NaV2O5,spaceGroup:Pmn2_1,id:mp-505821} |
| RD_330633563496_000 | computation | Reference Data From Materials Project: {formula:HfAs2,spaceGroup:Pmnb,id:mp-29646} |
| RD_330644342218_000 | computation | Reference Data From Materials Project: {formula:NaTaO3,spaceGroup:Pm-3m,id:mp-4170} |
| RD_330659827721_000 | computation | Reference Data From Materials Project: {formula:Ca6Ag16N,spaceGroup:Im-3m,id:mp-542496} |
| RD_330704382468_000 | computation | Reference Data From Materials Project: {formula:Zn4P6N12O,spaceGroup:I-43m,id:mp-557537} |
| RD_330717196571_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_422,id:mp-762904} |
| RD_330719289585_000 | computation | Reference Data From Materials Project: {formula:ScU8S17,spaceGroup:C2/m,id:mp-619571} |
| RD_330728979807_000 | computation | Reference Data From Materials Project: {formula:NbAg2(PS4)2,spaceGroup:Pbnm,id:mp-554336} |
| RD_330733524505_000 | computation | Reference Data From Materials Project: {formula:YMg,spaceGroup:Pm-3m,id:mp-615} |
| RD_330734200507_000 | computation | Reference Data From Materials Project: {formula:Sr4Br6O,spaceGroup:P6_3mc,id:mp-556049} |
| RD_330743849701_000 | computation | Reference Data From Materials Project: {formula:Li8Nb(FeO4)3,spaceGroup:P-1,id:mp-767209} |
| RD_330752787784_000 | computation | Re in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_330759901914_000 | computation | Reference Data From Materials Project: {formula:NaLi2Sb,spaceGroup:Fm-3m,id:mp-5077} |
| RD_330760745058_000 | computation | Reference Data From Materials Project: {formula:PmAgHg2,spaceGroup:Fm-3m,id:mp-862874} |
| RD_330767356459_000 | computation | Reference Data From Materials Project: {formula:Pu5Os3,spaceGroup:I4/mcm,id:mp-30823} |
| RD_330782379804_000 | computation | Reference Data From Materials Project: {formula:VRh,spaceGroup:P4/mmm,id:mp-1251} |
| RD_330798408198_000 | computation | Reference Data From Materials Project: {formula:MgTaOs2,spaceGroup:Fm-3m,id:mp-866071} |
| RD_330827530537_000 | computation | Reference Data From Materials Project: {formula:Y,spaceGroup:P6_3/mmc,id:mp-112} |
| RD_330865140855_000 | computation | Reference Data From Materials Project: {formula:Sr5As3O12F,spaceGroup:P6_3/m,id:mp-17777} |
| RD_330865941010_000 | computation | Reference Data From Materials Project: {formula:Sm3TaO7,spaceGroup:Pnma,id:mp-770927} |
| RD_330883457630_000 | computation | Reference Data From Materials Project: {formula:Ti7Fe13O30,spaceGroup:P1,id:mp-699373} |
| RD_330900633978_000 | computation | Reference Data From Materials Project: {formula:TmPPt,spaceGroup:P-6m2,id:mp-7169} |
| RD_330914395397_000 | computation | Reference Data From Materials Project: {formula:Zr4Fe2H2O,spaceGroup:Fd-3m,id:mp-644763} |
| RD_330918970325_000 | computation | BN in AFLOW crystal prototype AB_mC16_9_2a_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_330968884992_000 | computation | Reference Data From Materials Project: {formula:Ce2InPt2,spaceGroup:P4/mbm,id:mp-20357} |
| RD_330974342852_000 | computation | Reference Data From Materials Project: {formula:LiZnPd2,spaceGroup:Fm-3m,id:mp-867258} |
| RD_331021343343_000 | computation | Reference Data From Materials Project: {formula:Mn5Co3O16,spaceGroup:Cm,id:mp-771680} |
| RD_331036202523_000 | computation | Reference Data From Materials Project: {formula:CsGaS2,spaceGroup:C2/c,id:mp-5038} |
| RD_331038221073_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NiO8,spaceGroup:P2_13,id:mp-775284} |
| RD_331057448654_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_331061189738_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:Pmcb,id:mp-764923} |
| RD_331072567553_000 | computation | Reference Data From Materials Project: {formula:Pr3PtI3,spaceGroup:I4_132,id:mp-653855} |
| RD_331072983810_000 | computation | Reference Data From Materials Project: {formula:ReCl4O,spaceGroup:P2_1/c,id:mp-27297} |
| RD_331084891841_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_180219141384_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_180219141384_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_331086775880_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_331105836189_000 | computation | Reference Data From Materials Project: {formula:Sc2VB2Ir5,spaceGroup:P4/mbm,id:mp-20524} |
| RD_331107130942_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:I4_1/amd,id:mp-697085} |
| RD_331141849434_000 | computation | Reference Data From Materials Project: {formula:NaP,spaceGroup:P2_12_12_1,id:mp-7440} |
| RD_331161439834_000 | computation | Reference Data From Materials Project: {formula:PmSnAu2,spaceGroup:Fm-3m,id:mp-862956} |
| RD_331164760648_000 | computation | Reference Data From Materials Project: {formula:MoRh3,spaceGroup:P6_3/mmc,id:mp-30787} |
| RD_331164851478_000 | computation | Reference Data From Materials Project: {formula:LiPaPt2,spaceGroup:Fm-3m,id:mp-865046} |
| RD_331165999143_000 | computation | Reference Data From Materials Project: {formula:Li2ZnGe,spaceGroup:F-43m,id:mp-12411} |
| RD_331180700285_000 | computation | Reference Data From Materials Project: {formula:NpPd3,spaceGroup:Pm-3m,id:mp-2375} |
| RD_331220879077_000 | computation | Reference Data From Materials Project: {formula:HgINO3,spaceGroup:Pmnb,id:mp-557250} |
| RD_331268739456_000 | computation | Reference Data From Materials Project: {formula:HfBr3,spaceGroup:P6_3/mmc,id:mp-864915} |
| RD_331268998738_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmcm,id:mp-600027} |
| RD_331273206145_000 | computation | Reference Data From Materials Project: {formula:LaGeBO5,spaceGroup:P3_1,id:mp-19957} |
| RD_331275299375_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Fm-3m,id:mp-27} |
| RD_331278401406_000 | computation | Reference Data From Materials Project: {formula:CeCd2,spaceGroup:P6/mmm,id:mp-866189} |
| RD_331294324587_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:F222,id:mp-767754} |
| RD_331304249920_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr2(SiO4)3,spaceGroup:Ia-3d,id:mp-19561} |
| RD_331311375729_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_331358268550_000 | computation | Reference Data From Materials Project: {formula:Re2N2ClF9,spaceGroup:Pcmn,id:mp-647727} |
| RD_331364925883_000 | computation | Reference Data From Materials Project: {formula:Na7SnS3(O4F)3,spaceGroup:P6_3mc,id:mp-554294} |
| RD_331366658953_000 | computation | Reference Data From Materials Project: {formula:K4Zr5O12,spaceGroup:P-3m1,id:mp-27377} |
| RD_331374189417_000 | computation | Reference Data From Materials Project: {formula:Al22PbO34,spaceGroup:P2_1/m,id:mp-530984} |
| RD_331391054948_000 | computation | Reference Data From Materials Project: {formula:LaZnAu2,spaceGroup:Fm-3m,id:mp-867836} |
| RD_331395326310_000 | computation | Reference Data From Materials Project: {formula:Li4Ni5O9,spaceGroup:P-1,id:mp-767950} |
| RD_331416765023_000 | computation | Reference Data From Materials Project: {formula:BeVFe2,spaceGroup:Fm-3m,id:mp-867304} |
| RD_331439280316_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:Pb2_1a,id:mp-767623} |
| RD_331444208886_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:C2,id:mp-775523} |
| RD_331444468610_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3m,id:mp-32895} |
| RD_331490858860_000 | computation | Reference Data From Materials Project: {formula:Ca5(CoN2)2,spaceGroup:P4/ncc,id:mp-569383} |
| RD_331555533044_000 | computation | Reference Data From Materials Project: {formula:LuTl3,spaceGroup:Pm-3m,id:mp-2060} |
| RD_331559491698_000 | computation | Reference Data From Materials Project: {formula:Ba5Ta4O15,spaceGroup:P-3m1,id:mp-504554} |
| RD_331576715927_000 | computation | Reference Data From Materials Project: {formula:Dy2Fe3Si5,spaceGroup:P4/mnc,id:mp-669393} |
| RD_331581397091_000 | computation | Reference Data From Materials Project: {formula:Lu2AlOs,spaceGroup:Fm-3m,id:mp-865463} |
| RD_331606110340_000 | computation | Reference Data From Materials Project: {formula:Sr4Cl6O,spaceGroup:P6_3mc,id:mp-23321} |
| RD_331612899473_000 | computation | Reference Data From Materials Project: {formula:CeGaNi,spaceGroup:P-62m,id:mp-31492} |
| RD_331617520216_000 | computation | HMg 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_331650627389_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-683952} |
| RD_331652286786_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imcb,id:mp-600084} |
| RD_331660932841_000 | computation | Reference Data From Materials Project: {formula:Tb(HO)3,spaceGroup:P2_1/m,id:mp-625415} |
| RD_331667975530_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_331678224849_000 | computation | Reference Data From Materials Project: {formula:LiNbRh2,spaceGroup:Fm-3m,id:mp-864631} |
| RD_331699196184_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764066} |
| RD_331713793019_000 | computation | Reference Data From Materials Project: {formula:NaLaO2,spaceGroup:C2/c,id:mp-755015} |
| RD_331727941924_000 | computation | Reference Data From Materials Project: {formula:Sm2Sn2O7,spaceGroup:Fd-3m,id:mp-2883} |
| RD_331735874525_000 | computation | Reference Data From Materials Project: {formula:K2PuCl6,spaceGroup:C2/m,id:mp-505397} |
| RD_331736443563_000 | computation | Reference Data From Materials Project: {formula:Cr3GaS6,spaceGroup:P3m1,id:mp-685267} |
| RD_331768553099_000 | computation | Reference Data From Materials Project: {formula:ScIr3,spaceGroup:Pm-3m,id:mp-12593} |
| RD_331771539671_000 | computation | CoFe 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_331788763549_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_331795608011_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:P-1,id:mp-27122} |
| RD_331806259374_000 | computation | Reference Data From Materials Project: {formula:MnSiO3,spaceGroup:P-1,id:mp-19528} |
| RD_331828679480_000 | computation | Reference Data From Materials Project: {formula:FeSi,spaceGroup:P2_13,id:mp-871} |
| RD_331870854219_000 | computation | Reference Data From Materials Project: {formula:NaSr3NbO6,spaceGroup:R-3c,id:mp-6361} |
| RD_331879460349_000 | computation | Reference Data From Materials Project: {formula:Li2TiFe2O5,spaceGroup:P-1,id:mp-769662} |
| RD_331881211430_000 | computation | Reference Data From Materials Project: {formula:WO2,spaceGroup:R-3m,id:mp-25648} |
| RD_331901588022_000 | computation | Reference Data From Materials Project: {formula:MnFe2(PO4)3,spaceGroup:R-3c,id:mp-849505} |
| RD_331909373203_000 | computation | Reference Data From Materials Project: {formula:Sr5Nb5O17,spaceGroup:Pmnn,id:mp-505228} |
| RD_331910589390_000 | computation | Reference Data From Materials Project: {formula:TmHfRu2,spaceGroup:Fm-3m,id:mp-865215} |
| RD_331912129040_000 | computation | Reference Data From Materials Project: {formula:YbFe2,spaceGroup:Fd-3m,id:mp-1665} |
| RD_331922405446_000 | computation | Reference Data From Materials Project: {formula:ZnP2PbO7,spaceGroup:P2_1/c,id:mp-17924} |
| RD_331930356450_000 | computation | Reference Data From Materials Project: {formula:Ca5Si2HO9F,spaceGroup:P2_1,id:mp-695314} |
| RD_331930380528_000 | computation | Reference Data From Materials Project: {formula:HoIO,spaceGroup:R-3m,id:mp-753163} |
| RD_331937693807_000 | computation | Reference Data From Materials Project: {formula:TiFeO3,spaceGroup:Pbnm,id:mp-25002} |
| RD_331948850765_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Ni5O12,spaceGroup:C2,id:mp-770539} |
| RD_331979679419_000 | computation | Reference Data From Materials Project: {formula:Li9Cr19O48,spaceGroup:P1,id:mp-851274} |
| RD_332028044909_000 | computation | Reference Data From Materials Project: {formula:SrAgBi,spaceGroup:P6_3/mmc,id:mp-31018} |
| RD_332091851048_000 | computation | Reference Data From Materials Project: {formula:Gd(SiNi)2,spaceGroup:I4/mmm,id:mp-20956} |
| RD_332127488997_000 | computation | Reference Data From Materials Project: {formula:BaHfN2,spaceGroup:P4/nmm,id:mp-10322} |
| RD_332139333818_000 | computation | Reference Data From Materials Project: {formula:TlCr5Se8,spaceGroup:C2/m,id:mp-3407} |
| RD_332232195629_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3TeO8,spaceGroup:R-3m,id:mp-774123} |
| RD_332240067611_000 | computation | Reference Data From Materials Project: {formula:VSiPt,spaceGroup:F-43m,id:mp-961710} |
| RD_332265749503_000 | computation | Reference Data From Materials Project: {formula:Yb8Tl3,spaceGroup:P-1,id:mp-570438} |
| RD_332268091574_000 | computation | Reference Data From Materials Project: {formula:Li2VF5,spaceGroup:C2/c,id:mp-765540} |
| RD_332276057117_000 | computation | Reference Data From Materials Project: {formula:Cd(HO)2,spaceGroup:P3m1,id:mp-625557} |
| RD_332307285980_000 | computation | Reference Data From Materials Project: {formula:Cr3PdN,spaceGroup:Pm-3m,id:mp-10373} |
| RD_332313183296_000 | computation | Reference Data From Materials Project: {formula:Tb(Zn10Fe)2,spaceGroup:Fd-3m,id:mp-12817} |
| RD_332318944231_000 | computation | Reference Data From Materials Project: {formula:YbPrO2,spaceGroup:I4_1/amd,id:mp-756722} |
| RD_332323608949_000 | computation | Reference Data From Materials Project: {formula:V3Au,spaceGroup:Pm-3m,id:mp-570698} |
| RD_332340703989_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pc,id:mp-772267} |
| RD_332370994095_000 | computation | Reference Data From Materials Project: {formula:Gd2CI,spaceGroup:P6_3/mmc,id:mp-28724} |
| RD_332399574623_000 | computation | Reference Data From Materials Project: {formula:TaCo3,spaceGroup:Pm-3m,id:mp-11358} |
| RD_332414214651_000 | computation | Reference Data From Materials Project: {formula:DyPt3,spaceGroup:Pm-3m,id:mp-2465} |
| RD_332417681689_000 | computation | Reference Data From Materials Project: {formula:Ag2O,spaceGroup:Pn-3m,id:mp-353} |
| RD_332426496941_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571559} |
| RD_332426848456_000 | computation | Reference Data From Materials Project: {formula:ZrZn3,spaceGroup:P6_3/mmc,id:mp-864889} |
| RD_332437485820_000 | computation | Reference Data From Materials Project: {formula:Na2GeSe3,spaceGroup:P2_1/c,id:mp-28278} |
| RD_332460680852_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti(GeO4)2,spaceGroup:P4bm,id:mp-6289} |
| RD_332483411978_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)4,spaceGroup:Pnam,id:mp-540171} |
| RD_332491623820_000 | computation | Reference Data From Materials Project: {formula:Sr2NdCu3(PbO4)2,spaceGroup:P4/mmm,id:mp-653811} |
| RD_332527338827_000 | computation | Reference Data From Materials Project: {formula:Ta2H4O7,spaceGroup:Fd-3m,id:mp-625920} |
| RD_332573416583_000 | computation | Reference Data From Materials Project: {formula:Al2P2O11F,spaceGroup:P2_12_12_1,id:mp-653569} |
| RD_332587654461_000 | computation | Reference Data From Materials Project: {formula:Co6C13(SeO6)2,spaceGroup:Cc,id:mp-706566} |
| RD_332592461534_000 | computation | Reference Data From Materials Project: {formula:Sm2Ti2S2O5,spaceGroup:I4/mmm,id:mp-5999} |
| RD_332617769156_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_332628743067_000 | computation | Reference Data From Materials Project: {formula:Li8FeS6,spaceGroup:P6_3cm,id:mp-768400} |
| RD_332634242570_000 | computation | Reference Data From Materials Project: {formula:Mn3Sb,spaceGroup:Pm-3m,id:mp-1636} |
| RD_332640876752_000 | computation | Reference Data From Materials Project: {formula:SnH21C7S4N(O3F)2,spaceGroup:P-1,id:mp-554187} |
| RD_332654516637_000 | computation | Reference Data From Materials Project: {formula:SrH4O3,spaceGroup:P1,id:mp-626750} |
| RD_332656608862_000 | computation | Reference Data From Materials Project: {formula:YbCeSe3,spaceGroup:Cmcm,id:mp-20764} |
| RD_332668479837_000 | computation | Reference Data From Materials Project: {formula:BaFeO3,spaceGroup:R3m,id:mp-705845} |
| RD_332671705558_000 | computation | Reference Data From Materials Project: {formula:Ba2PrNbO6,spaceGroup:R-3,id:mp-552176} |
| RD_332680153262_000 | computation | Reference Data From Materials Project: {formula:Ir2S3,spaceGroup:R-3c,id:mp-861979} |
| RD_332707066163_000 | computation | Reference Data From Materials Project: {formula:Y4Ga2O9,spaceGroup:Pbcn,id:mp-769480} |
| RD_332708274248_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_422,id:mp-766726} |
| RD_332718317592_000 | computation | Reference Data From Materials Project: {formula:CsK2,spaceGroup:P6_3/mmc,id:mp-30577} |
| RD_332738058284_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:P2_1/c,id:mp-2858} |
| RD_332738754063_000 | computation | Reference Data From Materials Project: {formula:HoBO3,spaceGroup:P-1,id:mp-850193} |
| RD_332746593390_000 | computation | Reference Data From Materials Project: {formula:La3InC,spaceGroup:Pm-3m,id:mp-29056} |
| RD_332787735729_000 | computation | Reference Data From Materials Project: {formula:Dy2Bi2O7,spaceGroup:Fd-3m,id:mp-769189} |
| RD_332791724272_000 | computation | Reference Data From Materials Project: {formula:K4Li5Ti8(PO5)8,spaceGroup:P1,id:mp-766028} |
| RD_332795086034_000 | computation | Reference Data From Materials Project: {formula:GdNiSb,spaceGroup:F-43m,id:mp-569197} |
| RD_332804764995_000 | computation | Reference Data From Materials Project: {formula:Nb15IrS32,spaceGroup:P1,id:mp-675380} |
| RD_332805838394_000 | computation | Reference Data From Materials Project: {formula:Zn4P6SN12,spaceGroup:I-43m,id:mp-15833} |
| RD_332809855668_000 | computation | Reference Data From Materials Project: {formula:In2Ag3(PO4)3,spaceGroup:C2/c,id:mp-559520} |
| RD_332818100422_000 | computation | Reference Data From Materials Project: {formula:K(Zr3I7)2,spaceGroup:Cmce,id:mp-621932} |
| RD_332824516797_000 | computation | Reference Data From Materials Project: {formula:PmMgZn2,spaceGroup:Fm-3m,id:mp-862937} |
| RD_332826529258_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-771467} |
| RD_332831261802_000 | computation | Reference Data From Materials Project: {formula:Li3Cu2(WO4)4,spaceGroup:P1,id:mp-510765} |
| RD_332836414852_000 | computation | Reference Data From Materials Project: {formula:LaGe3Rh,spaceGroup:I4mm,id:mp-13123} |
| RD_332847702037_000 | computation | Reference Data From Materials Project: {formula:LiV2BO5,spaceGroup:Pbam,id:mp-770361} |
| RD_332867509279_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_332867998123_000 | computation | Reference Data From Materials Project: {formula:NaFe3(PO4)3,spaceGroup:C2/c,id:mp-565637} |
| RD_332874843927_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:R3m,id:mp-541937} |
| RD_332908448518_000 | computation | Reference Data From Materials Project: {formula:LuNiO3,spaceGroup:Pbnm,id:mp-19327} |
| RD_332922694980_000 | computation | Reference Data From Materials Project: {formula:ScInAu2,spaceGroup:Fm-3m,id:mp-30395} |
| RD_332935125349_000 | computation | Reference Data From Materials Project: {formula:Ta3PbS6,spaceGroup:P6_3/mcm,id:mp-20784} |
| RD_332965481673_000 | computation | Reference Data From Materials Project: {formula:TaAlCo2,spaceGroup:Fm-3m,id:mp-3340} |
| RD_332986567507_000 | computation | Reference Data From Materials Project: {formula:LiGaPd2,spaceGroup:Fm-3m,id:mp-867198} |
| RD_332999591379_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6/mmm,id:mp-680222} |
| RD_332999634740_000 | computation | Reference Data From Materials Project: {formula:Tb(SiIr)2,spaceGroup:I4/mmm,id:mp-5752} |
| RD_333007941121_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_333027869359_000 | computation | Reference Data From Materials Project: {formula:KBe2BO3F2,spaceGroup:R32,id:mp-6870} |
| RD_333034299271_000 | computation | Reference Data From Materials Project: {formula:SrMoO3,spaceGroup:Pm-3m,id:mp-18747} |
| RD_333038530988_000 | computation | Reference Data From Materials Project: {formula:TaCo3,spaceGroup:Pm-3m,id:mp-11358} |
| RD_333051394792_000 | computation | Reference Data From Materials Project: {formula:Ni4B3,spaceGroup:C2/c,id:mp-569404} |
| RD_333068544210_000 | computation | Reference Data From Materials Project: {formula:K9Fe2Se7,spaceGroup:P2_13,id:mp-21960} |
| RD_333080524486_000 | computation | Reference Data From Materials Project: {formula:AgSbTe6S16(OF5)6,spaceGroup:P-1,id:mp-555028} |
| RD_333116761112_000 | computation | Reference Data From Materials Project: {formula:K2SbCl5,spaceGroup:P2_1/c,id:mp-27241} |
| RD_333120485169_000 | computation | Reference Data From Materials Project: {formula:SrAu,spaceGroup:P2_1/m,id:mp-30420} |
| RD_333129632148_000 | computation | Reference Data From Materials Project: {formula:Sm(BiTe2)2,spaceGroup:I-42d,id:mp-38292} |
| RD_333131748289_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn3(SnO8)2,spaceGroup:Cm,id:mp-776644} |
| RD_333132340399_000 | computation | Reference Data From Materials Project: {formula:UCr5P3,spaceGroup:P2_1/m,id:mp-505155} |
| RD_333132827680_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2O5,spaceGroup:P2_1/c,id:mp-19396} |
| RD_333149585851_000 | computation | Reference Data From Materials Project: {formula:MnCr3(PO4)4,spaceGroup:Pm,id:mp-775116} |
| RD_333156777527_000 | computation | Reference Data From Materials Project: {formula:AgIO3,spaceGroup:Pbnm,id:mp-849271} |
| RD_333175512078_000 | computation | Reference Data From Materials Project: {formula:TbInAg2,spaceGroup:Fm-3m,id:mp-22382} |
| RD_333182610133_000 | computation | Reference Data From Materials Project: {formula:Ga2PbO4,spaceGroup:C2cm,id:mp-20496} |
| RD_333188438730_000 | computation | Reference Data From Materials Project: {formula:EuMn4(CuO4)3,spaceGroup:Im3,id:mp-641487} |
| RD_333191241541_000 | computation | Reference Data From Materials Project: {formula:HoGa2,spaceGroup:P6/mmm,id:mp-1256} |
| RD_333201663441_000 | computation | Reference Data From Materials Project: {formula:Li5SbS4,spaceGroup:Pmmn,id:mp-776970} |
| RD_333209479153_000 | computation | Reference Data From Materials Project: {formula:LiV3O8,spaceGroup:Pm,id:mp-771530} |
| RD_333223663723_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_333224110314_000 | computation | Reference Data From Materials Project: {formula:LiB2SbO6,spaceGroup:P2_1/c,id:mp-761862} |
| RD_333232171299_000 | computation | Reference Data From Materials Project: {formula:ZrCrSi2,spaceGroup:Pmcb,id:mp-21591} |
| RD_333298328794_000 | computation | Reference Data From Materials Project: {formula:Eu(Ni5P3)2,spaceGroup:Pmcn,id:mp-705271} |
| RD_333316343184_000 | computation | Reference Data From Materials Project: {formula:BaWO4,spaceGroup:P2_1/c,id:mp-558601} |
| RD_333317955910_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:Cc,id:mp-853850} |
| RD_333334715543_000 | computation | Reference Data From Materials Project: {formula:MgHg,spaceGroup:Pm-3m,id:mp-1408} |
| RD_333343784244_000 | computation | Reference Data From Materials Project: {formula:Fe2Te3,spaceGroup:R-3c,id:mp-685077} |
| RD_333345450159_000 | computation | Reference Data From Materials Project: {formula:GdInCu2,spaceGroup:Fm-3m,id:mp-614489} |
| RD_333365470550_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P3_1,id:mp-765917} |
| RD_333397552243_000 | computation | Reference Data From Materials Project: {formula:Ce4Ge9Rh13,spaceGroup:Pmmn,id:mp-29776} |
| RD_333402875644_000 | computation | MoNi in AFLOW crystal prototype AB4_tI10_87_a_h (Ni4Mo). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_333405891848_000 | computation | Reference Data From Materials Project: {formula:AlBiO3,spaceGroup:Pm-3m,id:mp-23080} |
| RD_333408355052_000 | computation | Reference Data From Materials Project: {formula:ZrMoP,spaceGroup:P-62m,id:mp-10300} |
| RD_333419008022_000 | computation | Reference Data From Materials Project: {formula:P2H4PbO4,spaceGroup:C2/c,id:mp-24298} |
| RD_333428629518_000 | computation | Reference Data From Materials Project: {formula:K2UAs2O9,spaceGroup:Pnmm,id:mp-558707} |
| RD_333464608759_000 | computation | Reference Data From Materials Project: {formula:LiSnPd2,spaceGroup:Fm-3m,id:mp-7243} |
| RD_333473479730_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_333475912481_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Co3(SbO8)2,spaceGroup:Cm,id:mp-762055} |
| RD_333486285731_000 | computation | Reference Data From Materials Project: {formula:PmMgHg2,spaceGroup:Fm-3m,id:mp-862938} |
| RD_333486749162_000 | computation | Reference Data From Materials Project: {formula:La6Ti3Se9O5,spaceGroup:C2/m,id:mp-680312} |
| RD_333515011917_000 | computation | Reference Data From Materials Project: {formula:DyMg2,spaceGroup:P6_3/mmc,id:mp-30602} |
| RD_333529673598_000 | computation | Reference Data From Materials Project: {formula:SrV4O9,spaceGroup:P4/n,id:mp-19705} |
| RD_333544022674_000 | computation | Reference Data From Materials Project: {formula:ZnB4O7,spaceGroup:Cmcm,id:mp-558690} |
| RD_333574782102_000 | computation | Reference Data From Materials Project: {formula:CsSi,spaceGroup:I4_1/acd,id:mp-866482} |
| RD_333587273779_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:R-3m,id:mp-868620} |
| RD_333592032439_000 | computation | Reference Data From Materials Project: {formula:Fe5Sb(PO4)6,spaceGroup:R3,id:mp-772375} |
| RD_333595794923_000 | computation | Reference Data From Materials Project: {formula:RbC8,spaceGroup:Fddd,id:mp-568643} |