An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_908480876783_000 | computation | Reference Data From Materials Project: {formula:Cs2CO3,spaceGroup:P2_1/c,id:mp-616458} |
| RD_908520451457_000 | computation | Reference Data From Materials Project: {formula:GdCBr,spaceGroup:C2/m,id:mp-28755} |
| RD_908656107928_000 | computation | Reference Data From Materials Project: {formula:Cd(CN)2,spaceGroup:P4_2nm,id:mp-34656} |
| RD_908714507118_000 | computation | Reference Data From Materials Project: {formula:Yb2C(NO)2,spaceGroup:P-3m1,id:mp-13041} |
| RD_909224995230_000 | computation | Reference Data From Materials Project: {formula:VH20C2S2N6O13,spaceGroup:P-1,id:mp-744098} |
| RD_909604082640_000 | computation | Reference Data From Materials Project: {formula:TbC2,spaceGroup:I4/mmm,id:mp-2119} |
| RD_909986822630_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3/mmc,id:mp-5496} |
| RD_910267592183_000 | computation | Reference Data From Materials Project: {formula:Na5P3H48C4N(O9F)3,spaceGroup:P-1,id:mp-738718} |
| RD_910324640246_000 | computation | Reference Data From Materials Project: {formula:NaCoH2C3O7,spaceGroup:P2_1/c,id:mp-762637} |
| RD_910356744693_000 | computation | Reference Data From Materials Project: {formula:K3CuPCO7,spaceGroup:P2_1/m,id:mp-772819} |
| RD_910516409399_000 | computation | Reference Data From Materials Project: {formula:VH7(CO2)4,spaceGroup:P-1,id:mp-743895} |
| RD_910598136165_000 | computation | Reference Data From Materials Project: {formula:Ti2GeC,spaceGroup:P6_3/mmc,id:mp-9958} |
| RD_910755566135_000 | computation | Reference Data From Materials Project: {formula:EuRh3C,spaceGroup:Pm-3m,id:mp-21076} |
| RD_910779083882_000 | computation | Reference Data From Materials Project: {formula:YCoC,spaceGroup:P4_2/mmc,id:mp-21422} |
| RD_911103754161_000 | computation | Reference Data From Materials Project: {formula:V2InC,spaceGroup:P6_3/mmc,id:mp-20983} |
| RD_911330131802_000 | computation | Reference Data From Materials Project: {formula:NiCO4,spaceGroup:P2_1/c,id:mp-763762} |
| RD_911430003916_000 | computation | Reference Data From Materials Project: {formula:ScRu3C,spaceGroup:Pm-3m,id:mp-7130} |
| RD_911663154132_000 | computation | Reference Data From Materials Project: {formula:TaC,spaceGroup:Fm-3m,id:mp-1086} |
| RD_911849705003_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_911922915904_000 | computation | Reference Data From Materials Project: {formula:Rb2Mo2H4C4O15,spaceGroup:P2_1/c,id:mp-566045} |
| RD_912069137199_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2C4SO16,spaceGroup:P1,id:mp-776348} |
| RD_912333312563_000 | computation | Reference Data From Materials Project: {formula:Ti3InC,spaceGroup:Pm-3m,id:mp-20325} |
| RD_912610121281_000 | computation | Reference Data From Materials Project: {formula:Ce(C2N3)3,spaceGroup:Ccmm,id:mp-672205} |
| RD_912901275898_000 | computation | Reference Data From Materials Project: {formula:Co3C9SeO9,spaceGroup:P-1,id:mp-745113} |
| RD_912955317102_000 | computation | Reference Data From Materials Project: {formula:LiCu2(CO3)2,spaceGroup:P1,id:mp-760546} |
| RD_913027564123_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:P-31m,id:mp-567397} |
| RD_913052445666_000 | computation | Reference Data From Materials Project: {formula:TiC,spaceGroup:Fm-3m,id:mp-631} |
| RD_913248888290_000 | computation | Reference Data From Materials Project: {formula:Sc5CCl8,spaceGroup:C2/m,id:mp-31024} |
| RD_913443756443_000 | computation | Reference Data From Materials Project: {formula:W(CO)6,spaceGroup:Pcmn,id:mp-541695} |
| RD_913607688973_000 | computation | Reference Data From Materials Project: {formula:Tc(CO)5,spaceGroup:C2/c,id:mp-680571} |
| RD_913824849478_000 | computation | Reference Data From Materials Project: {formula:ZnCo3C,spaceGroup:Pm-3m,id:mp-10271} |
| RD_913865130150_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3mc,id:mp-570079} |
| RD_913981358765_000 | computation | Reference Data From Materials Project: {formula:K2H2C3S2O7F6,spaceGroup:P2_1/c,id:mp-699253} |
| RD_914054418138_000 | computation | Reference Data From Materials Project: {formula:K2Ca2C2O3F2,spaceGroup:Ccm2_1,id:mp-682592} |
| RD_914153525688_000 | computation | Reference Data From Materials Project: {formula:Y3GaC,spaceGroup:Pm-3m,id:mp-10601} |
| RD_914447188025_000 | computation | Reference Data From Materials Project: {formula:La3TlC,spaceGroup:Pm-3m,id:mp-7159} |
| RD_914727357259_000 | computation | C in AFLOW crystal prototype A_hP4_194_f (Lonsdaleite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_914937282602_000 | computation | Reference Data From Materials Project: {formula:Li2FeAsCO7,spaceGroup:P2_1/m,id:mp-771469} |
| RD_914947410793_000 | computation | Reference Data From Materials Project: {formula:Na6Co2P(CO4)4,spaceGroup:Fd3,id:mp-770874} |
| RD_915046516463_000 | computation | Reference Data From Materials Project: {formula:CaBi2(CO)2,spaceGroup:I4/mmm,id:mp-696904} |
| RD_915104268055_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_915175592502_000 | computation | Reference Data From Materials Project: {formula:H9CN5Cl2,spaceGroup:P2_1/c,id:mp-759603} |
| RD_915204461240_000 | computation | Reference Data From Materials Project: {formula:BaC10,spaceGroup:Im3,id:mp-18027} |
| RD_915451697758_000 | computation | Reference Data From Materials Project: {formula:CoSnC4Cl3O4,spaceGroup:R3,id:mp-561708} |
| RD_915487310494_000 | computation | Reference Data From Materials Project: {formula:Li12MnFe3P4(CO7)4,spaceGroup:Pm,id:mp-767694} |
| RD_915552853632_000 | computation | Reference Data From Materials Project: {formula:PH9AuC3S3Cl,spaceGroup:Pbca,id:mp-603254} |
| RD_915679197022_000 | computation | Reference Data From Materials Project: {formula:ThH20C4S2N8O15,spaceGroup:C2/c,id:mp-707467} |
| RD_916160190833_000 | computation | Reference Data From Materials Project: {formula:H24C8S(NO2)2,spaceGroup:P1,id:mp-695436} |
| RD_916198195214_000 | computation | Reference Data From Materials Project: {formula:LiSbCSO7,spaceGroup:P2_1,id:mp-754902} |
| RD_916208488677_000 | computation | Reference Data From Materials Project: {formula:NaC2N3,spaceGroup:P2_1/c,id:mp-570248} |
| RD_916598976915_000 | computation | Reference Data From Materials Project: {formula:ZnP2H15C5NO9,spaceGroup:P2_12_12_1,id:mp-707294} |
| RD_916699021086_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P-6m2,id:mp-2305} |
| RD_916842151703_000 | computation | Reference Data From Materials Project: {formula:Pr7C3I10,spaceGroup:P-1,id:mp-645425} |
| RD_916903828870_000 | computation | Reference Data From Materials Project: {formula:Ru3C10(NO6)2,spaceGroup:P2_1/c,id:mp-680280} |
| RD_917053195151_000 | computation | Reference Data From Materials Project: {formula:Na2PRuCO7,spaceGroup:P2_1/m,id:mp-767408} |
| RD_917233750026_000 | computation | Reference Data From Materials Project: {formula:CS14,spaceGroup:R-3m,id:mp-27814} |
| RD_917388507667_000 | computation | Reference Data From Materials Project: {formula:MnH11C5NO6,spaceGroup:Pbn2_1,id:mp-566740} |
| RD_917406158362_000 | computation | Reference Data From Materials Project: {formula:Ce3SnC,spaceGroup:Pm-3m,id:mp-20159} |
| RD_917410631304_000 | computation | Reference Data From Materials Project: {formula:K2Fe(CO)4,spaceGroup:Fddd,id:mp-565303} |
| RD_917521987825_000 | computation | Reference Data From Materials Project: {formula:CoH18C6SO10,spaceGroup:P2_1/c,id:mp-744689} |
| RD_917542914806_000 | computation | Reference Data From Materials Project: {formula:TeC4(ClF3)2,spaceGroup:C2/c,id:mp-560559} |
| RD_917799427956_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-768042} |
| RD_917808488819_000 | computation | Reference Data From Materials Project: {formula:Li4V2C4SO16,spaceGroup:F222,id:mp-769578} |
| RD_918112777123_000 | computation | Reference Data From Materials Project: {formula:TbCoC,spaceGroup:P4_2/mmc,id:mp-22158} |
| RD_918159966808_000 | computation | Reference Data From Materials Project: {formula:Sc2CCl2,spaceGroup:P-3m1,id:mp-28479} |
| RD_918245463412_000 | computation | Reference Data From Materials Project: {formula:KPWCO7,spaceGroup:P2_1,id:mp-773250} |
| RD_918431989438_000 | computation | Reference Data From Materials Project: {formula:K2H4PtC6S6(N3O)2,spaceGroup:P2_1/c,id:mp-696056} |
| RD_919190204542_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:P6_3/mmc,id:mp-545643} |
| RD_919233190144_000 | computation | Reference Data From Materials Project: {formula:Na3MgPCO7,spaceGroup:P2_1,id:mp-771336} |
| RD_919248347359_000 | computation | Reference Data From Materials Project: {formula:MnH4(CO3)2,spaceGroup:C2/c,id:mp-25540} |
| RD_919432366473_000 | computation | Reference Data From Materials Project: {formula:Co(C2N3)2,spaceGroup:Pnnm,id:mp-22403} |
| RD_919584460434_000 | computation | Reference Data From Materials Project: {formula:Re2C9S3O8,spaceGroup:P-1,id:mp-680277} |
| RD_919594172326_000 | computation | Reference Data From Materials Project: {formula:Os5(CO)16,spaceGroup:P3_121,id:mp-680248} |
| RD_919882288844_000 | computation | Reference Data From Materials Project: {formula:CoH16C4(NCl2)2,spaceGroup:P2_1/c,id:mp-568314} |
| RD_919983163547_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_920063461110_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:R3m,id:mp-552552} |
| RD_920134246077_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_920152174331_000 | computation | Reference Data From Materials Project: {formula:Cs2NaCr(CN)6,spaceGroup:P2_1/c,id:mp-17165} |
| RD_920244564948_000 | computation | Reference Data From Materials Project: {formula:CsBC3NO2F9,spaceGroup:P-1,id:mp-559063} |
| RD_920473729098_000 | computation | Reference Data From Materials Project: {formula:HoH16C2S2NO12,spaceGroup:Pbnm,id:mp-555297} |
| RD_920562984534_000 | computation | Reference Data From Materials Project: {formula:Tm2Fe2Si2C,spaceGroup:C2/m,id:mp-9211} |
| RD_920627024891_000 | computation | Reference Data From Materials Project: {formula:KAg(CN)2,spaceGroup:P-31c,id:mp-582994} |
| RD_920697059194_000 | computation | Reference Data From Materials Project: {formula:La20C20Cl13,spaceGroup:P2_1/c,id:mp-571437} |
| RD_920719693744_000 | computation | Reference Data From Materials Project: {formula:CaPd3C,spaceGroup:Pm-3m,id:mp-12572} |
| RD_921007534615_000 | computation | Reference Data From Materials Project: {formula:Cd2Ru(CN)6,spaceGroup:P-31m,id:mp-568373} |
| RD_921417932195_000 | computation | Reference Data From Materials Project: {formula:ReC5BrO5,spaceGroup:Pcmn,id:mp-620054} |
| RD_921556546632_000 | computation | Reference Data From Materials Project: {formula:TbNiC2,spaceGroup:C2mm,id:mp-3061} |
| RD_921662732506_000 | computation | Reference Data From Materials Project: {formula:NaSbCO2F3,spaceGroup:C2/c,id:mp-554239} |
| RD_921891539187_000 | computation | Reference Data From Materials Project: {formula:K4Tc2H6C8O21,spaceGroup:P-1,id:mp-722674} |
| RD_922162675831_000 | computation | Reference Data From Materials Project: {formula:Cs2KMn(CN)6,spaceGroup:P2_1/c,id:mp-628216} |
| RD_922276499090_000 | computation | Reference Data From Materials Project: {formula:H12W3C4NCl9,spaceGroup:P-3m1,id:mp-570642} |
| RD_922715253479_000 | computation | Reference Data From Materials Project: {formula:KC(NO2)3,spaceGroup:I-42d,id:mp-555972} |
| RD_922736272783_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fm3,id:mp-667273} |
| RD_922961644739_000 | computation | Reference Data From Materials Project: {formula:Fe2Mo4C,spaceGroup:Fd-3m,id:mp-669355} |
| RD_922975958860_000 | computation | Reference Data From Materials Project: {formula:NiH16C4S4(N4Cl)2,spaceGroup:I4,id:mp-695946} |
| RD_923014917008_000 | computation | Reference Data From Materials Project: {formula:PWC5Br3O5,spaceGroup:P2_1/c,id:mp-683598} |
| RD_923224005172_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_923355895740_000 | computation | Reference Data From Materials Project: {formula:Dy2B4C,spaceGroup:Immm,id:mp-568541} |
| RD_923379356874_000 | computation | Reference Data From Materials Project: {formula:K2NaAg3(CN)6,spaceGroup:P-31m,id:mp-6855} |
| RD_923493091057_000 | computation | Reference Data From Materials Project: {formula:Cs2PdC2,spaceGroup:P-3m1,id:mp-505824} |
| RD_923812136214_000 | computation | Reference Data From Materials Project: {formula:Eu2LiCBr3N2,spaceGroup:Fd-3m,id:mp-568863} |
| RD_924403345396_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:P2_1/c,id:mp-765114} |
| RD_924543577994_000 | computation | Reference Data From Materials Project: {formula:NaCuCSO7,spaceGroup:P2_1,id:mp-772118} |
| RD_924624895743_000 | computation | Reference Data From Materials Project: {formula:Y3SnC,spaceGroup:Pm-3m,id:mp-10608} |
| RD_924910768314_000 | computation | Reference Data From Materials Project: {formula:UCO5,spaceGroup:Pnmm,id:mp-555173} |
| RD_925117517097_000 | computation | Reference Data From Materials Project: {formula:SiB11H10C4F11,spaceGroup:P2_1/c,id:mp-559162} |
| RD_925320023900_000 | computation | Reference Data From Materials Project: {formula:LiVAsCO7,spaceGroup:P2_1,id:mp-771935} |
| RD_925450926412_000 | computation | Reference Data From Materials Project: {formula:KMgH9(CO5)2,spaceGroup:P-1,id:mp-23905} |
| RD_925472851088_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO3)4,spaceGroup:P2_1,id:mp-763613} |
| RD_925710060457_000 | computation | Reference Data From Materials Project: {formula:K3NdH6(C2O5)3,spaceGroup:P-1,id:mp-554058} |
| RD_925888269455_000 | computation | Reference Data From Materials Project: {formula:Cs4UC3O11,spaceGroup:C2/c,id:mp-573096} |
| RD_926171608738_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-568021} |
| RD_926245687793_000 | computation | Reference Data From Materials Project: {formula:Pt3PbC,spaceGroup:Pm-3m,id:mp-20097} |
| RD_926338089480_000 | computation | Reference Data From Materials Project: {formula:Cr2GaC,spaceGroup:P6_3/mmc,id:mp-20197} |
| RD_926366582332_000 | computation | Reference Data From Materials Project: {formula:LiFeCO4,spaceGroup:Pnam,id:mp-761994} |
| RD_926450435350_000 | computation | Reference Data From Materials Project: {formula:CeCO3F,spaceGroup:P-62c,id:mp-20288} |
| RD_926469436811_000 | computation | Reference Data From Materials Project: {formula:BaH6C4O7,spaceGroup:P-1,id:mp-723120} |
| RD_926803958098_000 | computation | Reference Data From Materials Project: {formula:Os3C8SO8,spaceGroup:P2_1/c,id:mp-648289} |
| RD_926837422213_000 | computation | Reference Data From Materials Project: {formula:Hf2InC,spaceGroup:P6_3/mmc,id:mp-22156} |
| RD_927257875617_000 | computation | Reference Data From Materials Project: {formula:AlSi2HC6NCl3,spaceGroup:Pbca,id:mp-710380} |
| RD_927319265132_000 | computation | Reference Data From Materials Project: {formula:Nb4AlC3,spaceGroup:P6_3/mmc,id:mp-3103} |
| RD_927409369783_000 | computation | Reference Data From Materials Project: {formula:Ti2CdC,spaceGroup:P6_3/mmc,id:mp-9961} |
| RD_927828857166_000 | computation | Reference Data From Materials Project: {formula:CaPd3C,spaceGroup:Pm-3m,id:mp-12572} |
| RD_927840533434_000 | computation | Reference Data From Materials Project: {formula:KAgC2(SN)2,spaceGroup:Pcab,id:mp-680197} |
| RD_928073231640_000 | computation | Reference Data From Materials Project: {formula:H9PbC3I,spaceGroup:P2_12_12_1,id:mp-760193} |
| RD_928139619198_000 | computation | C in AFLOW crystal prototype A_hR2_166_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_928218928168_000 | computation | Reference Data From Materials Project: {formula:C(Se2Br)2,spaceGroup:Pc2_1n,id:mp-28131} |
| RD_928258901557_000 | computation | Reference Data From Materials Project: {formula:B13C2,spaceGroup:R-3m,id:mp-576} |
| RD_928410276893_000 | computation | Reference Data From Materials Project: {formula:Tb(BC)2,spaceGroup:P4/mbm,id:mp-10854} |
| RD_928919581705_000 | computation | Reference Data From Materials Project: {formula:Nd2C3,spaceGroup:I-43d,id:mp-1800} |
| RD_929091874252_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2P(CO4)4,spaceGroup:Fd3,id:mp-778497} |
| RD_929104503559_000 | computation | Reference Data From Materials Project: {formula:La5C2Br9,spaceGroup:Pmnb,id:mp-29070} |
| RD_929146052089_000 | computation | Reference Data From Materials Project: {formula:H10C5S2N2(O2F3)2,spaceGroup:P2_1/c,id:mp-708184} |
| RD_929222661308_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1,id:mp-771604} |
| RD_929245811075_000 | computation | Reference Data From Materials Project: {formula:Sc5Re2C7,spaceGroup:Cmmm,id:mp-28767} |
| RD_929365765327_000 | computation | Reference Data From Materials Project: {formula:MnC4IO4,spaceGroup:P2_1/c,id:mp-653788} |
| RD_929390137093_000 | computation | Reference Data From Materials Project: {formula:NaGePCO7,spaceGroup:P2_1,id:mp-768143} |
| RD_929761069263_000 | computation | Reference Data From Materials Project: {formula:WC4(BrO2)2,spaceGroup:C2/m,id:mp-650526} |
| RD_930002692107_000 | computation | CPt 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_930210029951_000 | computation | Reference Data From Materials Project: {formula:AsC3N3F8,spaceGroup:C2/c,id:mp-558853} |
| RD_931170560466_000 | computation | Reference Data From Materials Project: {formula:Al2P3H9(CO3)3,spaceGroup:P31c,id:mp-556858} |
| RD_931390861887_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-769488} |
| RD_931443896667_000 | computation | Reference Data From Materials Project: {formula:AuCN,spaceGroup:P6mm,id:mp-29196} |
| RD_931684037741_000 | computation | Reference Data From Materials Project: {formula:Co2C2O7,spaceGroup:C2/c,id:mp-763630} |
| RD_932011151938_000 | computation | Reference Data From Materials Project: {formula:Eu2C(NO)2,spaceGroup:P-3m1,id:mp-22234} |
| RD_932094057700_000 | computation | Reference Data From Materials Project: {formula:Ru(CO)4,spaceGroup:Imcb,id:mp-655353} |
| RD_932302341399_000 | computation | Reference Data From Materials Project: {formula:Li12CrCo3P4(CO7)4,spaceGroup:Pm,id:mp-767859} |
| RD_932512395653_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1,id:mp-771592} |
| RD_932972351634_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_933185608778_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/c,id:mp-767865} |
| RD_933615735360_000 | computation | Reference Data From Materials Project: {formula:Co4Pb(CO)16,spaceGroup:Pccn,id:mp-653887} |
| RD_933760890823_000 | computation | Reference Data From Materials Project: {formula:RuC3Br2O3,spaceGroup:C2/m,id:mp-649950} |
| RD_933853101142_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1,id:mp-767347} |
| RD_933923507040_000 | computation | Reference Data From Materials Project: {formula:RbC2N3,spaceGroup:Pbma,id:mp-637242} |
| RD_934030968880_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:P4_2/n,id:mp-572537} |
| RD_934080963247_000 | computation | Reference Data From Materials Project: {formula:NaH2CSO4F3,spaceGroup:Pmnb,id:mp-601202} |
| RD_934390611803_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_934753030912_000 | computation | Reference Data From Materials Project: {formula:Y3InC,spaceGroup:Pm-3m,id:mp-19817} |
| RD_934763722728_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-776013} |
| RD_934772989283_000 | computation | Reference Data From Materials Project: {formula:Na2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-21259} |
| RD_934892224856_000 | computation | Reference Data From Materials Project: {formula:Na5LiNi2P2(CO7)2,spaceGroup:Pm,id:mp-770324} |
| RD_934907640437_000 | computation | Reference Data From Materials Project: {formula:H2Pb4C(Cl3O2)2,spaceGroup:P2_1/m,id:mp-734875} |
| RD_934993123817_000 | computation | Reference Data From Materials Project: {formula:LiCoH8(CO5)2,spaceGroup:Cc,id:mp-763245} |
| RD_935346334751_000 | computation | Reference Data From Materials Project: {formula:Nb2PC,spaceGroup:P6_3/mmc,id:mp-9987} |
| RD_935579719992_000 | computation | Reference Data From Materials Project: {formula:Fe2C2O7,spaceGroup:C2,id:mp-763661} |
| RD_935621988561_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-767952} |
| RD_936125001256_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P1,id:mp-767894} |
| RD_936508009311_000 | computation | Reference Data From Materials Project: {formula:Dy3SnC,spaceGroup:Pm-3m,id:mp-19899} |
| RD_936574238593_000 | computation | Reference Data From Materials Project: {formula:Cr2GeC,spaceGroup:P6_3/mmc,id:mp-19821} |
| RD_936620607250_000 | computation | Reference Data From Materials Project: {formula:Cs2LiFe(CN)6,spaceGroup:Fm-3m,id:mp-21013} |
| RD_936943848991_000 | computation | Reference Data From Materials Project: {formula:H12W3C4S2Cl9O2,spaceGroup:P2_1/c,id:mp-601871} |
| RD_937099009188_000 | computation | Reference Data From Materials Project: {formula:PH7CN3O3F,spaceGroup:P2_1/c,id:mp-555080} |
| RD_937481905174_000 | computation | Reference Data From Materials Project: {formula:LiFeCO3F2,spaceGroup:Pmcn,id:mp-767640} |
| RD_937501567862_000 | computation | Reference Data From Materials Project: {formula:K2Cd(CN)4,spaceGroup:Fd-3m,id:mp-20623} |
| RD_937727972202_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCo(CN)6,spaceGroup:Fm-3m,id:mp-6884} |
| RD_937962031980_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C5,spaceGroup:P6_3/mmc,id:mp-571402} |
| RD_939073404172_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_939560286935_000 | computation | Reference Data From Materials Project: {formula:Na2PtC2,spaceGroup:P-3m1,id:mp-4366} |
| RD_939645845802_000 | computation | AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac (Al4C3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_939661483779_000 | computation | Reference Data From Materials Project: {formula:Ce2C3,spaceGroup:I-43d,id:mp-20181} |
| RD_939887545887_000 | computation | Reference Data From Materials Project: {formula:La11C11Cl7,spaceGroup:P2_1/c,id:mp-571523} |
| RD_939953091698_000 | computation | Reference Data From Materials Project: {formula:C2SN2,spaceGroup:Pcab,id:mp-616463} |
| RD_940116596397_000 | computation | CN in AFLOW crystal prototype A3B4_hP14_176_h_ch (carbo-nitride; C3N4, ICSD #41950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_940127147020_000 | computation | Reference Data From Materials Project: {formula:Y11(Ni10C)6,spaceGroup:Im-3m,id:mp-570148} |
| RD_940368359430_000 | computation | Reference Data From Materials Project: {formula:Na2SmPCO7,spaceGroup:P2_1/m,id:mp-767523} |
| RD_940494721128_000 | computation | Reference Data From Materials Project: {formula:VRu3C,spaceGroup:Pm-3m,id:mp-21862} |
| RD_940710903879_000 | computation | Reference Data From Materials Project: {formula:Pr5C2Br9,spaceGroup:P2_1/c,id:mp-29416} |
| RD_941544840899_000 | computation | Reference Data From Materials Project: {formula:NaYCO3F2,spaceGroup:Pnma,id:mp-558160} |
| RD_941736551240_000 | computation | Reference Data From Materials Project: {formula:BaH4(CO2)3,spaceGroup:I-4,id:mp-698325} |
| RD_941848897110_000 | computation | CMn in AFLOW crystal prototype AB6_cF112_227_c_def. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_942000800197_000 | computation | Reference Data From Materials Project: {formula:Dy2C3,spaceGroup:I-43d,id:mp-2238} |
| RD_942238035388_000 | computation | CO in AFLOW crystal prototype AB2_cP12_205_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_942348310640_000 | computation | Reference Data From Materials Project: {formula:Na2LiFePCO7,spaceGroup:P1,id:mp-773940} |
| RD_942367451458_000 | computation | Reference Data From Materials Project: {formula:CaH16C4(NO)10,spaceGroup:P2_1/c,id:mp-721699} |
| RD_943050770988_000 | computation | Reference Data From Materials Project: {formula:RbSi2H18C6N,spaceGroup:P2_1/c,id:mp-567899} |
| RD_943253463763_000 | computation | Reference Data From Materials Project: {formula:Sc3TlC,spaceGroup:Pm-3m,id:mp-4230} |
| RD_943466937544_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:P-43m,id:mp-551736} |
| RD_943750726373_000 | computation | Reference Data From Materials Project: {formula:Na2CaH10C2O11,spaceGroup:C2/c,id:mp-24229} |
| RD_943769330283_000 | computation | Reference Data From Materials Project: {formula:CuH10(CO4)2,spaceGroup:P2_1/c,id:mp-558144} |
| RD_944162612774_000 | computation | Reference Data From Materials Project: {formula:FeHgC4(SN)4,spaceGroup:I-4,id:mp-541913} |
| RD_944497273104_000 | computation | Reference Data From Materials Project: {formula:K4UC3O11,spaceGroup:C2/c,id:mp-6194} |
| RD_944704558984_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-770188} |
| RD_945191977156_000 | computation | Reference Data From Materials Project: {formula:Yb11(Ni10C)6,spaceGroup:Im-3m,id:mp-8792} |
| RD_945198510825_000 | computation | C in AFLOW crystal prototype A_mC16_12_4i (M-carbon). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_945317941538_000 | computation | Reference Data From Materials Project: {formula:Pb(CO2)2,spaceGroup:P-1,id:mp-22747} |
| RD_945349196049_000 | computation | Reference Data From Materials Project: {formula:NiH14C10(N4O)2,spaceGroup:C2/m,id:mp-743916} |
| RD_945394354693_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:Pmmn,id:mp-545730} |
| RD_945556813607_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_945564688937_000 | computation | Reference Data From Materials Project: {formula:PtCI2O,spaceGroup:C2/c,id:mp-558381} |
| RD_945580096352_000 | computation | Reference Data From Materials Project: {formula:Mn3Mo3C,spaceGroup:Fd-3m,id:mp-15812} |
| RD_945587299225_000 | computation | Reference Data From Materials Project: {formula:Co2Mo4C,spaceGroup:Fd-3m,id:mp-505574} |
| RD_945749936464_000 | computation | Reference Data From Materials Project: {formula:HgC2(SeN)2,spaceGroup:P2_1/c,id:mp-570211} |
| RD_946181195110_000 | computation | Reference Data From Materials Project: {formula:Y2H2C,spaceGroup:P-3m1,id:mp-644278} |
| RD_946236192872_000 | computation | Reference Data From Materials Project: {formula:BaC2S2(OF)6,spaceGroup:C2/c,id:mp-638469} |
| RD_946356071516_000 | computation | Reference Data From Materials Project: {formula:CdRe2H8C2(N2O5)2,spaceGroup:P2_1/c,id:mp-733848} |
| RD_946588108382_000 | computation | CO in AFLOW crystal prototype A3B2_oP40_62_a3cd_2cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_946629252305_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611448} |
| RD_946731909675_000 | computation | Reference Data From Materials Project: {formula:FeH24C8(NCl2)2,spaceGroup:Pmnb,id:mp-600165} |
| RD_946751001571_000 | computation | Reference Data From Materials Project: {formula:Ti3InC,spaceGroup:Pm-3m,id:mp-20325} |
| RD_946975100730_000 | computation | Reference Data From Materials Project: {formula:Mo2H26C8N2O5F6,spaceGroup:Pb2_1a,id:mp-600515} |
| RD_947275053684_000 | computation | Reference Data From Materials Project: {formula:W2C7Br4O7,spaceGroup:Pmcn,id:mp-650538} |
| RD_947295118102_000 | computation | Reference Data From Materials Project: {formula:ScCrC2,spaceGroup:P6_3/mmc,id:mp-4992} |
| RD_947421652010_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-568021} |
| RD_948171302581_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:Cmmm,id:mp-561891} |
| RD_948433827777_000 | computation | Reference Data From Materials Project: {formula:GdH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-707824} |
| RD_948472350403_000 | computation | Reference Data From Materials Project: {formula:Sc3SnC,spaceGroup:Pm-3m,id:mp-16297} |
| RD_949255286563_000 | computation | Reference Data From Materials Project: {formula:DyFe2SiC,spaceGroup:Cmcm,id:mp-568668} |
| RD_949419484606_000 | computation | Reference Data From Materials Project: {formula:CuH2(CO2)2,spaceGroup:P2_1/c,id:mp-643934} |
| RD_950036444423_000 | computation | Reference Data From Materials Project: {formula:CuB(CN)4,spaceGroup:P-43m,id:mp-13589} |
| RD_950119300432_000 | computation | Reference Data From Materials Project: {formula:CsCOF3,spaceGroup:P2_1/c,id:mp-14734} |
| RD_950159640083_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/c,id:mp-767867} |
| RD_950360724136_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-772602} |
| RD_950599831352_000 | computation | Reference Data From Materials Project: {formula:KLaSi(CN2)4,spaceGroup:P22_12_1,id:mp-567129} |
| RD_951006698289_000 | computation | Reference Data From Materials Project: {formula:AlH18C3(N3F2)3,spaceGroup:Pa3,id:mp-24554} |
| RD_951054467193_000 | computation | Reference Data From Materials Project: {formula:KSnPCO7,spaceGroup:P2_1,id:mp-772809} |
| RD_951178796973_000 | computation | Reference Data From Materials Project: {formula:Th2Ru6C5,spaceGroup:P4/mbm,id:mp-5439} |
| RD_951235286312_000 | computation | Reference Data From Materials Project: {formula:CdHgC4(SeN)4,spaceGroup:I-4,id:mp-542943} |
| RD_951349617011_000 | computation | CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_951536055464_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:P-6,id:mp-760536} |
| RD_951577532986_000 | computation | Reference Data From Materials Project: {formula:RbCO3,spaceGroup:P2_1/c,id:mp-31271} |
| RD_951822201783_000 | computation | Reference Data From Materials Project: {formula:Na4Co2C4SO16,spaceGroup:F222,id:mp-771839} |
| RD_951975767510_000 | computation | Reference Data From Materials Project: {formula:K2DyPCO7,spaceGroup:P2_1/m,id:mp-756470} |
| RD_952105763091_000 | computation | Reference Data From Materials Project: {formula:ZrH12C2(NF)6,spaceGroup:P-1,id:mp-707343} |
| RD_952136133907_000 | computation | Reference Data From Materials Project: {formula:Mn3InC,spaceGroup:Pm-3m,id:mp-21058} |
| RD_952413570251_000 | computation | Reference Data From Materials Project: {formula:BH5CSN2,spaceGroup:Pnma,id:mp-706606} |
| RD_952492181846_000 | computation | Reference Data From Materials Project: {formula:Na2NiCSO7,spaceGroup:P2_1/m,id:mp-770108} |
| RD_952502113171_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Cm,id:mp-549207} |
| RD_952537383075_000 | computation | Reference Data From Materials Project: {formula:Nd3GaC,spaceGroup:Pm-3m,id:mp-10280} |
| RD_952560901248_000 | computation | Reference Data From Materials Project: {formula:Na2Sc2P4H12C4O13,spaceGroup:P4_2/n,id:mp-709352} |
| RD_952793406892_000 | computation | Reference Data From Materials Project: {formula:Sm3SnC,spaceGroup:Pm-3m,id:mp-10718} |
| RD_953160915281_000 | computation | Reference Data From Materials Project: {formula:NaCoCSO7,spaceGroup:P2_1,id:mp-773215} |
| RD_953222684842_000 | computation | Reference Data From Materials Project: {formula:PrSi2Mo2C,spaceGroup:P4/mmm,id:mp-21891} |
| RD_953554448210_000 | computation | Reference Data From Materials Project: {formula:Ti2SnC,spaceGroup:P6_3/mmc,id:mp-3871} |
| RD_953622024221_000 | computation | Reference Data From Materials Project: {formula:Fe7C3,spaceGroup:P6_3mc,id:mp-18257} |
| RD_953830283145_000 | computation | Reference Data From Materials Project: {formula:Sb4IrC5ClO5F22,spaceGroup:P2_1,id:mp-555612} |
| RD_954391389985_000 | computation | Reference Data From Materials Project: {formula:AsCS3N2F11,spaceGroup:P-1,id:mp-555986} |
| RD_954462107727_000 | computation | Reference Data From Materials Project: {formula:RuC,spaceGroup:P-6m2,id:mp-10030} |
| RD_954469266187_000 | computation | Reference Data From Materials Project: {formula:Sc3RuC4,spaceGroup:Immm,id:mp-8996} |
| RD_954623690679_000 | computation | Reference Data From Materials Project: {formula:KLiCO3,spaceGroup:P2_1/c,id:mp-562137} |
| RD_954938150158_000 | computation | Reference Data From Materials Project: {formula:MgH20C4Br2(N4O3)2,spaceGroup:P2_1/c,id:mp-703426} |
| RD_954959664115_000 | computation | Reference Data From Materials Project: {formula:Li2NiCSO7,spaceGroup:P2_1/m,id:mp-771489} |
| RD_955007497265_000 | computation | Reference Data From Materials Project: {formula:H3CSN(ClO)2,spaceGroup:Pnma,id:mp-558736} |
| RD_955154410263_000 | computation | Reference Data From Materials Project: {formula:ZrC,spaceGroup:Fm-3m,id:mp-2795} |
| RD_955552952037_000 | computation | Reference Data From Materials Project: {formula:TbRh3C,spaceGroup:Pm-3m,id:mp-542103} |
| RD_955609658891_000 | computation | Reference Data From Materials Project: {formula:Li4Co2C4SO16,spaceGroup:P1,id:mp-770944} |
| RD_955763347868_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770248} |
| RD_955807175653_000 | computation | Reference Data From Materials Project: {formula:NbC,spaceGroup:Fm-3m,id:mp-910} |
| RD_955927536152_000 | computation | Reference Data From Materials Project: {formula:NaAg(CN)2,spaceGroup:C2/c,id:mp-568422} |
| RD_956124992860_000 | computation | Reference Data From Materials Project: {formula:Li12V3CoP4(CO7)4,spaceGroup:Pm,id:mp-767842} |
| RD_956158793012_000 | computation | Reference Data From Materials Project: {formula:Li3BePCO7,spaceGroup:P2_1/m,id:mp-756768} |
| RD_956528235442_000 | computation | Reference Data From Materials Project: {formula:H16AuC6S2N4ClO4,spaceGroup:Pbcn,id:mp-705526} |
| RD_956899569747_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P2_1/c,id:mp-765387} |
| RD_957038678754_000 | computation | Reference Data From Materials Project: {formula:C2O3F2,spaceGroup:P2_12_12_1,id:mp-31306} |
| RD_957429044557_000 | computation | Reference Data From Materials Project: {formula:YbSi6H54(C6N)3,spaceGroup:P31c,id:mp-699393} |
| RD_957482301204_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2P(CO4)4,spaceGroup:Fd3,id:mp-778497} |
| RD_957715106006_000 | computation | Reference Data From Materials Project: {formula:U20Si16C3,spaceGroup:P6/mmm,id:mp-21906} |
| RD_957898658631_000 | computation | Reference Data From Materials Project: {formula:FeH16C4S4(N4Cl)2,spaceGroup:P4_2/n,id:mp-723036} |
| RD_957946991441_000 | computation | Reference Data From Materials Project: {formula:SrCN2,spaceGroup:Pmcn,id:mp-9167} |
| RD_958177016508_000 | computation | Reference Data From Materials Project: {formula:H9C4NO4,spaceGroup:P2_1/c,id:mp-23668} |
| RD_958205885778_000 | computation | Reference Data From Materials Project: {formula:LaH13C3S3O11,spaceGroup:P-1,id:mp-698218} |
| RD_958248291340_000 | computation | Reference Data From Materials Project: {formula:Er3GaC,spaceGroup:Pm-3m,id:mp-10274} |
| RD_958257090936_000 | computation | CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_958618323527_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1,id:mp-767336} |
| RD_958633453206_000 | computation | CSi 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_958854397089_000 | computation | Reference Data From Materials Project: {formula:H4Os3C10O9,spaceGroup:P-1,id:mp-723031} |
| RD_959059083082_000 | computation | Reference Data From Materials Project: {formula:RbC2N3,spaceGroup:C2,id:mp-672200} |
| RD_959274781867_000 | computation | Reference Data From Materials Project: {formula:AgBTe4C(OF4)5,spaceGroup:P2_1/c,id:mp-559834} |
| RD_959339487756_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/c,id:mp-767905} |
| RD_959523565620_000 | computation | Reference Data From Materials Project: {formula:C11F7,spaceGroup:C2/m,id:mp-1588} |
| RD_959934235311_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:C2/c,id:mp-774929} |
| RD_960263500304_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:Pc,id:mp-770052} |
| RD_960296721718_000 | computation | Reference Data From Materials Project: {formula:TiH12C2(NF)6,spaceGroup:Cm,id:mp-696940} |
| RD_960367148114_000 | computation | Reference Data From Materials Project: {formula:B2H12C3(NO)6,spaceGroup:P2_1/c,id:mp-558377} |
| RD_960512721682_000 | computation | Reference Data From Materials Project: {formula:PRu4C15O14F3,spaceGroup:P-1,id:mp-667397} |
| RD_960617468543_000 | computation | Reference Data From Materials Project: {formula:H5CNO3,spaceGroup:Pbnb,id:mp-560121} |
| RD_960891702159_000 | computation | Reference Data From Materials Project: {formula:Li12Mn3FeP4(CO7)4,spaceGroup:Pm,id:mp-767262} |
| RD_960924589923_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:P2_1,id:mp-762225} |
| RD_960975034718_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_961108104411_000 | computation | Reference Data From Materials Project: {formula:Li2BiPCO7,spaceGroup:P2_1,id:mp-768216} |
| RD_961446230962_000 | computation | Reference Data From Materials Project: {formula:ThCN,spaceGroup:C2/m,id:mp-30521} |
| RD_961496453544_000 | computation | Reference Data From Materials Project: {formula:Tl2Zn(CN)4,spaceGroup:F-43c,id:mp-652856} |
| RD_961603090192_000 | computation | Reference Data From Materials Project: {formula:CaBiCO4F,spaceGroup:Pmmn,id:mp-556839} |
| RD_961743567445_000 | computation | Reference Data From Materials Project: {formula:LiFe(CO3)2,spaceGroup:P2_1/c,id:mp-762238} |
| RD_961796343185_000 | computation | Reference Data From Materials Project: {formula:Y2H2C,spaceGroup:P-3m1,id:mp-644278} |
| RD_961844851949_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/c,id:mp-767884} |
| RD_962035497664_000 | computation | Reference Data From Materials Project: {formula:H2C2N2O,spaceGroup:Pnma,id:mp-707727} |
| RD_962592860078_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-62m,id:mp-561310} |
| RD_962914966388_000 | computation | Reference Data From Materials Project: {formula:Na2ErPCO7,spaceGroup:P2_1/m,id:mp-767573} |
| RD_963204603073_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO3)4,spaceGroup:P1,id:mp-763560} |
| RD_963275199591_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_963845161527_000 | computation | Reference Data From Materials Project: {formula:PdC2S2(O4F)2,spaceGroup:P2_1/c,id:mp-566960} |
| RD_963907308259_000 | computation | Reference Data From Materials Project: {formula:LiFe2(CO3)4,spaceGroup:P1,id:mp-763371} |
| RD_963939328774_000 | computation | Reference Data From Materials Project: {formula:NdH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-543032} |
| RD_964205612162_000 | computation | Reference Data From Materials Project: {formula:Fe4Sn(CO)16,spaceGroup:P2_1/c,id:mp-706411} |
| RD_964377146422_000 | computation | Reference Data From Materials Project: {formula:NaCrCSO7,spaceGroup:P2_1,id:mp-773175} |
| RD_964402137867_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_964448076172_000 | computation | Reference Data From Materials Project: {formula:BaNa3PCO7,spaceGroup:P2_1,id:mp-771331} |
| RD_964545408685_000 | computation | Reference Data From Materials Project: {formula:Co3Bi(CO)9,spaceGroup:P6_3mc,id:mp-617237} |
| RD_964564570112_000 | computation | Reference Data From Materials Project: {formula:H8C3SN(OF)3,spaceGroup:P2_1/c,id:mp-23777} |
| RD_964871048743_000 | computation | CF in AFLOW crystal prototype A11B7_mC72_12_5i3j_i3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_965132197732_000 | computation | Reference Data From Materials Project: {formula:PH18C6N3O,spaceGroup:P2_1/m,id:mp-777777} |
| RD_965437022496_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769523} |
| RD_965578493855_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-773436} |
| RD_965585314907_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_965843043921_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:Pn2_1a,id:mp-763665} |
| RD_965920678254_000 | computation | Reference Data From Materials Project: {formula:Na6Co2As(CO4)4,spaceGroup:Fd3,id:mp-771495} |
| RD_966594710093_000 | computation | Reference Data From Materials Project: {formula:LiVSiCO7,spaceGroup:P2_1/m,id:mp-770349} |
| RD_966703386069_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:Cm,id:mp-550895} |
| RD_966822152407_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P1,id:mp-767910} |
| RD_967204144140_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:Pc,id:mp-769494} |
| RD_967523974444_000 | computation | Reference Data From Materials Project: {formula:AgH11C4(SO)3,spaceGroup:P2_1/c,id:mp-560182} |
| RD_967537619021_000 | computation | Reference Data From Materials Project: {formula:NaCa3UH16C3SO25F,spaceGroup:P-1,id:mp-707264} |
| RD_968036058700_000 | computation | Reference Data From Materials Project: {formula:Si2Os3C12(ClO2)6,spaceGroup:P-1,id:mp-648117} |
| RD_968309890402_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_968363738519_000 | computation | Reference Data From Materials Project: {formula:K2SmPCO7,spaceGroup:P2_1/m,id:mp-772845} |
| RD_968948336247_000 | computation | Reference Data From Materials Project: {formula:Li(CO)2,spaceGroup:C2/m,id:mp-546920} |
| RD_968969344600_000 | computation | Reference Data From Materials Project: {formula:CaH6C2(NO)4,spaceGroup:P2_1/c,id:mp-720384} |
| RD_969029911950_000 | computation | Reference Data From Materials Project: {formula:U6Co12Ge4C,spaceGroup:Im-3m,id:mp-865440} |
| RD_969757897781_000 | computation | Reference Data From Materials Project: {formula:OsC3I2O3,spaceGroup:C2/m,id:mp-616196} |
| RD_969805977108_000 | computation | Reference Data From Materials Project: {formula:Ce(BC)2,spaceGroup:P4/mbm,id:mp-20908} |
| RD_969919060653_000 | computation | Reference Data From Materials Project: {formula:NaSbCSO7,spaceGroup:P2_1,id:mp-768656} |
| RD_970215088687_000 | computation | Reference Data From Materials Project: {formula:DyRh3C,spaceGroup:Pm-3m,id:mp-15856} |
| RD_970318091242_000 | computation | Reference Data From Materials Project: {formula:H8C3(NO)3,spaceGroup:P2_1/c,id:mp-542782} |
| RD_970520420788_000 | computation | Reference Data From Materials Project: {formula:Li12MnCo3P4(CO7)4,spaceGroup:Pm,id:mp-767749} |
| RD_970679397353_000 | computation | Reference Data From Materials Project: {formula:Pd3PbC,spaceGroup:Pm-3m,id:mp-21031} |
| RD_970936041943_000 | computation | Reference Data From Materials Project: {formula:Li3CaPCO7,spaceGroup:P2_1/m,id:mp-768169} |
| RD_971076436991_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-773351} |
| RD_971233145639_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2BrO6,spaceGroup:Fd-3m,id:mp-646116} |
| RD_971447101963_000 | computation | Reference Data From Materials Project: {formula:NaCrAsCO7,spaceGroup:P2_1,id:mp-773138} |
| RD_971922908639_000 | computation | Reference Data From Materials Project: {formula:Ag(CO)2,spaceGroup:C2,id:mp-600237} |
| RD_972059099303_000 | computation | Reference Data From Materials Project: {formula:FeGe4H24C8(S5N)2,spaceGroup:I-4,id:mp-736330} |
| RD_972114345849_000 | computation | Reference Data From Materials Project: {formula:K3Fe(CN)6,spaceGroup:Pcan,id:mp-621921} |
| RD_972423588585_000 | computation | Reference Data From Materials Project: {formula:H48PtW6C8(NO)24,spaceGroup:R-3,id:mp-773991} |
| RD_973289606102_000 | computation | Reference Data From Materials Project: {formula:H6C2SBr2,spaceGroup:P2_1/c,id:mp-867563} |
| RD_973371903406_000 | computation | Reference Data From Materials Project: {formula:Y2C3,spaceGroup:I-43d,id:mp-1695} |
| RD_973437560345_000 | computation | Reference Data From Materials Project: {formula:CaMg(CO3)2,spaceGroup:R-3,id:mp-6459} |
| RD_973948596200_000 | computation | Reference Data From Materials Project: {formula:K3VPCO7,spaceGroup:P2_1/m,id:mp-770048} |
| RD_974099008838_000 | computation | Reference Data From Materials Project: {formula:K2SbPCO7,spaceGroup:P2_1/m,id:mp-756981} |
| RD_974155753162_000 | computation | Reference Data From Materials Project: {formula:AsH3C(SF2)3,spaceGroup:P-1,id:mp-759958} |
| RD_974353817523_000 | computation | Reference Data From Materials Project: {formula:K2Be(CO2)4,spaceGroup:Pcmn,id:mp-557246} |
| RD_974419983698_000 | computation | Reference Data From Materials Project: {formula:Li2Co2C2O7,spaceGroup:P2_1/c,id:mp-763346} |
| RD_974801727582_000 | computation | Reference Data From Materials Project: {formula:H16C3NF7,spaceGroup:P6_3,id:mp-558970} |
| RD_974988731088_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:Cm,id:mp-551437} |
| RD_976049366342_000 | computation | Reference Data From Materials Project: {formula:YCBr,spaceGroup:C2/m,id:mp-643367} |
| RD_976069647606_000 | computation | Reference Data From Materials Project: {formula:SbC(Cl2O)2,spaceGroup:P-1,id:mp-558165} |
| RD_976712593741_000 | computation | Reference Data From Materials Project: {formula:LiBH2C4O9,spaceGroup:Pbca,id:mp-707929} |
| RD_976855638135_000 | computation | Reference Data From Materials Project: {formula:Ag2CO3,spaceGroup:Pm2_1b,id:mp-676581} |
| RD_976957692140_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:R3,id:mp-545387} |
| RD_977144488973_000 | computation | Reference Data From Materials Project: {formula:Ta3Co3C,spaceGroup:Fd-3m,id:mp-17158} |
| RD_977656080909_000 | computation | Reference Data From Materials Project: {formula:KBC4NF9,spaceGroup:Pbnm,id:mp-558972} |
| RD_977746787085_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC2,spaceGroup:P6_3/mmc,id:mp-3747} |
| RD_977866579414_000 | computation | Reference Data From Materials Project: {formula:H9C3S2BrN2,spaceGroup:P-1,id:mp-559836} |
| RD_977995536497_000 | computation | Reference Data From Materials Project: {formula:LuRh3C,spaceGroup:Pm-3m,id:mp-10699} |
| RD_978101002841_000 | computation | Reference Data From Materials Project: {formula:Ba3La2C5O15F2,spaceGroup:C2/m,id:mp-581361} |
| RD_978143561594_000 | computation | Reference Data From Materials Project: {formula:OsC4ClO4,spaceGroup:P2_12_12_1,id:mp-652048} |
| RD_978316451728_000 | computation | Reference Data From Materials Project: {formula:NaCePCO7,spaceGroup:P2_1,id:mp-767538} |
| RD_978367857052_000 | computation | Reference Data From Materials Project: {formula:H2CN2,spaceGroup:Pbca,id:mp-703527} |
| RD_978536799537_000 | computation | Reference Data From Materials Project: {formula:CsMn(CN)3,spaceGroup:Fm-3m,id:mp-863692} |
| RD_978587500585_000 | computation | Reference Data From Materials Project: {formula:H34C19,spaceGroup:P2_1,id:mp-30168} |
| RD_978604909391_000 | computation | Reference Data From Materials Project: {formula:Li12Fe3NiP4(CO7)4,spaceGroup:Pm,id:mp-767852} |
| RD_978707486954_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P-6m2,id:mp-567885} |
| RD_978716472782_000 | computation | Reference Data From Materials Project: {formula:Nb10C7,spaceGroup:C2/m,id:mp-32679} |
| RD_978742007705_000 | computation | Reference Data From Materials Project: {formula:Sr3Co(CN)3,spaceGroup:P6_3/m,id:mp-862670} |
| RD_978833215362_000 | computation | Reference Data From Materials Project: {formula:CrH9(CN2)3,spaceGroup:P-1,id:mp-744019} |
| RD_979108231128_000 | computation | Reference Data From Materials Project: {formula:Be(BC)2,spaceGroup:Pnmm,id:mp-569299} |
| RD_979145274527_000 | computation | Reference Data From Materials Project: {formula:CdH12C4Br3N,spaceGroup:P6_1,id:mp-567467} |
| RD_979564441158_000 | computation | Reference Data From Materials Project: {formula:Nd2MoC2,spaceGroup:P4_2/mnm,id:mp-603912} |
| RD_979757574206_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2As(CO4)4,spaceGroup:Fd3,id:mp-769265} |
| RD_979823001040_000 | computation | Reference Data From Materials Project: {formula:ScRh3C,spaceGroup:Pm-3m,id:mp-10712} |
| RD_979982798706_000 | computation | Reference Data From Materials Project: {formula:Ti2AlC,spaceGroup:P6_3/mmc,id:mp-12990} |
| RD_980273387519_000 | computation | Reference Data From Materials Project: {formula:Co3SnC12BrO12,spaceGroup:P6_3,id:mp-705298} |
| RD_980293733160_000 | computation | Reference Data From Materials Project: {formula:SnHC2O3,spaceGroup:C2/m,id:mp-697873} |
| RD_980338705341_000 | computation | Reference Data From Materials Project: {formula:Cr21(MoC3)2,spaceGroup:Fm-3m,id:mp-641573} |
| RD_980409955883_000 | computation | Reference Data From Materials Project: {formula:SbH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-708994} |
| RD_980677701915_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:P2_1/c,id:mp-762249} |
| RD_980944526129_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7631} |
| RD_981113772151_000 | computation | Reference Data From Materials Project: {formula:Li2ScPCO7,spaceGroup:P2_1/m,id:mp-767341} |
| RD_981310276111_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnFe(CN)6,spaceGroup:Fm-3m,id:mp-570545} |
| RD_981794236629_000 | computation | Reference Data From Materials Project: {formula:Gd3(MnC3)2,spaceGroup:P6_3/m,id:mp-28826} |
| RD_981799928202_000 | computation | Reference Data From Materials Project: {formula:CdH16C4(NCl2)2,spaceGroup:Pcab,id:mp-568812} |
| RD_981807542026_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-774265} |
| RD_982004260783_000 | computation | Reference Data From Materials Project: {formula:Zr2InC,spaceGroup:P6_3/mmc,id:mp-20004} |
| RD_983056337376_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P6_3/mmc,id:mp-15798} |
| RD_983159249611_000 | computation | Reference Data From Materials Project: {formula:MnH18C4N8(ClO)4,spaceGroup:P2_1/c,id:mp-735514} |
| RD_983302771839_000 | computation | Reference Data From Materials Project: {formula:LiCo2(CO3)4,spaceGroup:P2_1,id:mp-762937} |
| RD_983521305728_000 | computation | Reference Data From Materials Project: {formula:CdFeC5N6O,spaceGroup:Pmcn,id:mp-558869} |
| RD_984284466589_000 | computation | Reference Data From Materials Project: {formula:Al2P3H9(CO3)3,spaceGroup:P31c,id:mp-556858} |
| RD_984299088749_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_985206697359_000 | computation | Reference Data From Materials Project: {formula:Tb2B2C3,spaceGroup:Cmmm,id:mp-568624} |
| RD_985275999219_000 | computation | Reference Data From Materials Project: {formula:ZnPH7C2N4O5,spaceGroup:P2_1/c,id:mp-699466} |
| RD_985338114815_000 | computation | Reference Data From Materials Project: {formula:ZrH7CN4F5,spaceGroup:Pnma,id:mp-722270} |
| RD_985909824597_000 | computation | Reference Data From Materials Project: {formula:GdB2Rh2C,spaceGroup:I4/mmm,id:mp-19756} |
| RD_986323107722_000 | computation | Reference Data From Materials Project: {formula:Er2ReC2,spaceGroup:Pmnb,id:mp-20799} |
| RD_986418849671_000 | computation | Reference Data From Materials Project: {formula:MnH6(CO3)2,spaceGroup:P2_1/c,id:mp-25769} |
| RD_986480423488_000 | computation | Reference Data From Materials Project: {formula:PH7CN2O5,spaceGroup:Pbca,id:mp-542041} |
| RD_986495611808_000 | computation | Reference Data From Materials Project: {formula:Li2CrPCO7,spaceGroup:P2_1,id:mp-777037} |
| RD_986506293928_000 | computation | Reference Data From Materials Project: {formula:KVPCO7,spaceGroup:P2_1,id:mp-773290} |
| RD_986511925383_000 | computation | Reference Data From Materials Project: {formula:NpC,spaceGroup:Fm-3m,id:mp-2546} |
| RD_986518576566_000 | computation | Reference Data From Materials Project: {formula:H6CSN4,spaceGroup:P2_1/c,id:mp-24235} |
| RD_986650452782_000 | computation | Reference Data From Materials Project: {formula:HgH4C4(Br2N)2,spaceGroup:P2_1/c,id:mp-709400} |
| RD_986817358494_000 | computation | Reference Data From Materials Project: {formula:AlSn2P(H3C)8,spaceGroup:P-1,id:mp-567609} |
| RD_987373030383_000 | computation | Reference Data From Materials Project: {formula:Sn2H10C4N2O9F2,spaceGroup:P2_1/c,id:mp-738663} |
| RD_987830860750_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2As(CO4)4,spaceGroup:Fddd,id:mp-769047} |
| RD_988008588749_000 | computation | Reference Data From Materials Project: {formula:LiFe(CO3)2,spaceGroup:P2_1,id:mp-763588} |
| RD_988175423497_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-770307} |
| RD_988260483910_000 | computation | Reference Data From Materials Project: {formula:PbCSNCl,spaceGroup:Pmcn,id:mp-672333} |
| RD_988268817272_000 | computation | Reference Data From Materials Project: {formula:Li6CrCoP2(CO7)2,spaceGroup:Pm,id:mp-767353} |
| RD_988314330497_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611448} |
| RD_988361062958_000 | computation | Reference Data From Materials Project: {formula:CeCoC2,spaceGroup:Cc,id:mp-20753} |
| RD_988437041693_000 | computation | Reference Data From Materials Project: {formula:Ti2C,spaceGroup:Fd-3m,id:mp-10721} |
| RD_988641050856_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P(CO4)4,spaceGroup:F222,id:mp-771487} |
| RD_988750753690_000 | computation | CN in AFLOW crystal prototype A11B4_oP15_16_abcjku_u (carbo-nitride; C11N4, ICSD #184897). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_988978025580_000 | computation | Reference Data From Materials Project: {formula:K3BePCO7,spaceGroup:P2_1/m,id:mp-772780} |
| RD_989014212607_000 | computation | Reference Data From Materials Project: {formula:Li3CrH12(CO3)6,spaceGroup:P-1,id:mp-776855} |
| RD_989031627092_000 | computation | Reference Data From Materials Project: {formula:InCo3(CO)12,spaceGroup:P2_1/c,id:mp-650140} |
| RD_989146345188_000 | computation | Reference Data From Materials Project: {formula:Li2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-20484} |
| RD_989444920672_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-2930} |
| RD_989505541626_000 | computation | Reference Data From Materials Project: {formula:Mn2Os(CN)6,spaceGroup:P-31m,id:mp-570761} |
| RD_989511577992_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_989652425861_000 | computation | Reference Data From Materials Project: {formula:GdPH5CO7,spaceGroup:P-1,id:mp-556657} |
| RD_989730461157_000 | computation | Reference Data From Materials Project: {formula:LiNi2(CO4)2,spaceGroup:P2_1/c,id:mp-762426} |
| RD_989845719479_000 | computation | Reference Data From Materials Project: {formula:NaCO2,spaceGroup:P2_1/c,id:mp-4534} |
| RD_990054303811_000 | computation | Reference Data From Materials Project: {formula:KSbPCO7,spaceGroup:P2_1,id:mp-756953} |
| RD_990193540384_000 | computation | Reference Data From Materials Project: {formula:U6Fe16Si7C,spaceGroup:Fm-3m,id:mp-642273} |
| RD_990298950876_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P1,id:mp-775562} |
| RD_990368038942_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1,id:mp-771602} |
| RD_990503894583_000 | computation | Reference Data From Materials Project: {formula:K2Cu(CO3)2,spaceGroup:F2dd,id:mp-542332} |
| RD_990630212194_000 | computation | Reference Data From Materials Project: {formula:Al3P4H18C3N3O16,spaceGroup:P-1,id:mp-738697} |
| RD_990816857394_000 | computation | Reference Data From Materials Project: {formula:Zr2AlC,spaceGroup:P6_3/mmc,id:mp-3886} |
| RD_990860402344_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1mn,id:mp-850119} |
| RD_990978784977_000 | computation | Reference Data From Materials Project: {formula:KHCO3,spaceGroup:P2_1/c,id:mp-634431} |
| RD_991142976395_000 | computation | Reference Data From Materials Project: {formula:Li3MgPCO7,spaceGroup:P2_1,id:mp-772750} |
| RD_991340925022_000 | computation | Reference Data From Materials Project: {formula:Nb8Zn4C3,spaceGroup:Fd-3m,id:mp-672681} |
| RD_991666402655_000 | computation | Reference Data From Materials Project: {formula:SnH16C4(Br3N)2,spaceGroup:Pmnn,id:mp-570137} |
| RD_991677968348_000 | computation | Reference Data From Materials Project: {formula:Na2MnCSO7,spaceGroup:P2_1/m,id:mp-772331} |
| RD_991742800035_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/c,id:mp-868609} |
| RD_991766821141_000 | computation | Reference Data From Materials Project: {formula:CdH16C4(Br2N)2,spaceGroup:P2_1/c,id:mp-569847} |
| RD_991814372631_000 | computation | Reference Data From Materials Project: {formula:La10(B3C4)3,spaceGroup:P4_12_12,id:mp-570357} |
| RD_991829166320_000 | computation | Reference Data From Materials Project: {formula:NaPH5C2SN3O4,spaceGroup:P-1,id:mp-696989} |
| RD_991853632466_000 | computation | Reference Data From Materials Project: {formula:K4H6C2O9,spaceGroup:C2/c,id:mp-542043} |
| RD_991966251769_000 | computation | Reference Data From Materials Project: {formula:Na2FeH4C5(N2O)3,spaceGroup:Pnnm,id:mp-540591} |
| RD_992130218877_000 | computation | Reference Data From Materials Project: {formula:NaLa(CO3)2,spaceGroup:Pmc2_1,id:mp-559868} |
| RD_992537459125_000 | computation | Reference Data From Materials Project: {formula:Zr2AlC,spaceGroup:P6_3/mmc,id:mp-3886} |
| RD_993236712183_000 | computation | Reference Data From Materials Project: {formula:Ce3SnC,spaceGroup:Pm-3m,id:mp-20159} |
| RD_993333518295_000 | computation | Reference Data From Materials Project: {formula:H22RhC3(N3O4)2,spaceGroup:Pnnm,id:mp-600156} |
| RD_994002042636_000 | computation | Reference Data From Materials Project: {formula:Na2SbAsCO7,spaceGroup:P2_1/m,id:mp-771166} |
| RD_994261215183_000 | computation | Reference Data From Materials Project: {formula:Sc3PbC,spaceGroup:Pm-3m,id:mp-21035} |
| RD_994765934348_000 | computation | Reference Data From Materials Project: {formula:ThBC,spaceGroup:P4_122,id:mp-570254} |
| RD_995096089159_000 | computation | Reference Data From Materials Project: {formula:YbRh3C,spaceGroup:Pm-3m,id:mp-10716} |
| RD_995257155054_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:C2/m,id:mp-632329} |
| RD_995660332236_000 | computation | Reference Data From Materials Project: {formula:SbP3C(NCl5)3,spaceGroup:P-1,id:mp-647342} |
| RD_995799029166_000 | computation | Reference Data From Materials Project: {formula:La5C2Cl9,spaceGroup:P-1,id:mp-619791} |
| RD_995862614430_000 | computation | Reference Data From Materials Project: {formula:LiBeH8CNOF4,spaceGroup:P2_1/c,id:mp-560581} |
| RD_996129976443_000 | computation | Reference Data From Materials Project: {formula:Na3SiSnCO7,spaceGroup:P2_1/m,id:mp-771250} |
| RD_996217489129_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P6_3/m,id:mp-1985} |
| RD_996349031729_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_996361602105_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3Sn2(CO)19,spaceGroup:P2_1/c,id:mp-704255} |
| RD_996370571944_000 | computation | Reference Data From Materials Project: {formula:Sc6C2I11,spaceGroup:P-1,id:mp-541102} |
| RD_996375430631_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_996421369598_000 | computation | Reference Data From Materials Project: {formula:TeH20C6(NCl3)2,spaceGroup:Pa3,id:mp-570177} |
| RD_996499804376_000 | computation | Reference Data From Materials Project: {formula:Ho2Cr2C3,spaceGroup:C2/m,id:mp-8499} |
| RD_996513239063_000 | computation | Reference Data From Materials Project: {formula:LiVPCO7,spaceGroup:P2_1,id:mp-25629} |
| RD_996714430145_000 | computation | Reference Data From Materials Project: {formula:Cs5Ag4C8IN8,spaceGroup:I-43d,id:mp-683972} |
| RD_996750074462_000 | computation | Reference Data From Materials Project: {formula:UH12C4SN2O9,spaceGroup:C2/m,id:mp-698296} |
| RD_996914055961_000 | computation | Reference Data From Materials Project: {formula:Os3C12(IO6)2,spaceGroup:P2_1/c,id:mp-621944} |
| RD_997220619249_000 | computation | Reference Data From Materials Project: {formula:LiPWCO7,spaceGroup:P2_1,id:mp-540005} |
| RD_998088041681_000 | computation | Reference Data From Materials Project: {formula:Na2TmPCO7,spaceGroup:P2_1/m,id:mp-767566} |
| RD_998346956721_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P-1,id:mp-773941} |
| RD_998696746908_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_998799348210_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P2_1/c,id:mp-767590} |
| RD_999426928568_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/c,id:mp-767342} |
| RD_999477263765_000 | computation | Reference Data From Materials Project: {formula:NdPH5CO7,spaceGroup:P-1,id:mp-556305} |
| RD_999578614899_000 | computation | Reference Data From Materials Project: {formula:Nb7(B2C)3,spaceGroup:Cmmm,id:mp-29982} |
| RD_999798873657_000 | computation | Reference Data From Materials Project: {formula:CuH18C4N10(ClO)2,spaceGroup:P-1,id:mp-721789} |
| Reference Data | Data Method | Description |
|---|---|---|
| RD_000110842856_000 | computation | Reference Data From Materials Project: {formula:NaCaAs,spaceGroup:F-43m,id:mp-961685} |
| RD_000434393126_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P2_1/c,id:mp-766301} |
| RD_000685562914_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:Imcm,id:mp-850277} |
| RD_001202619291_000 | computation | Reference Data From Materials Project: {formula:Ca5Al11TlSi13O48,spaceGroup:P1,id:mp-703276} |
| RD_001255127406_000 | computation | Reference Data From Materials Project: {formula:CaPd2,spaceGroup:Fd-3m,id:mp-833} |
| RD_001298923595_000 | computation | Reference Data From Materials Project: {formula:Ca5B3O9F,spaceGroup:Cm,id:mp-6632} |
| RD_001644618194_000 | computation | Reference Data From Materials Project: {formula:Cs2CaO2,spaceGroup:Pbcn,id:mp-753803} |
| RD_001659499666_000 | computation | Ca 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': 0} |
| RD_002107959895_000 | computation | Reference Data From Materials Project: {formula:CaH12(IO7)2,spaceGroup:C2/c,id:mp-698021} |
| RD_002168795560_000 | computation | Reference Data From Materials Project: {formula:Ca4CN4,spaceGroup:Pmnb,id:mp-5251} |
| RD_002334155208_000 | computation | Reference Data From Materials Project: {formula:CaU(MoO4)4,spaceGroup:P2/c,id:mp-567297} |
| RD_002422422646_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTl2(CuO4)2,spaceGroup:I4/mmm,id:mp-6885} |
| RD_002580303911_000 | computation | Reference Data From Materials Project: {formula:CaTa2O6,spaceGroup:Pm3,id:mp-554038} |
| RD_002722191508_000 | computation | Reference Data From Materials Project: {formula:CaAu5,spaceGroup:F-43m,id:mp-568920} |
| RD_002878695517_000 | computation | Reference Data From Materials Project: {formula:Ca2Ru2O7,spaceGroup:Fd-3m,id:mp-554638} |
| RD_003022804289_000 | computation | Reference Data From Materials Project: {formula:Na10CaSn12,spaceGroup:I-43m,id:mp-30252} |
| RD_003327303293_000 | computation | Reference Data From Materials Project: {formula:CaHoRh2,spaceGroup:Fm-3m,id:mp-866283} |
| RD_003713837322_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Pm-3m,id:mp-10683} |
| RD_004298718550_000 | computation | Reference Data From Materials Project: {formula:CaRh2,spaceGroup:Fd-3m,id:mp-571262} |
| RD_004693678503_000 | computation | Reference Data From Materials Project: {formula:CaH12(IO6)2,spaceGroup:F2dd,id:mp-758253} |
| RD_004928876195_000 | computation | Reference Data From Materials Project: {formula:Ca2Sb2S5,spaceGroup:P2_1/c,id:mp-29284} |
| RD_004951726842_000 | computation | Reference Data From Materials Project: {formula:KCa2Be2Al(Si2O5)6,spaceGroup:Ccc2,id:mp-693620} |
| RD_005237258980_000 | computation | Reference Data From Materials Project: {formula:Tb2CaO4,spaceGroup:Fd-3m,id:mp-755044} |
| RD_005935009292_000 | computation | Reference Data From Materials Project: {formula:CaNdZn2,spaceGroup:Fm-3m,id:mp-866220} |
| RD_005945872528_000 | computation | Reference Data From Materials Project: {formula:Ca2In4Au3,spaceGroup:Pmcn,id:mp-630875} |
| RD_006636892025_000 | computation | Reference Data From Materials Project: {formula:CaCu,spaceGroup:P2_1/m,id:mp-30471} |
| RD_007115515133_000 | computation | Reference Data From Materials Project: {formula:Ca2RuO4,spaceGroup:Pbca,id:mp-21466} |
| RD_007235464324_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O6F,spaceGroup:Fd-3m,id:mp-14560} |
| RD_007473213401_000 | computation | Reference Data From Materials Project: {formula:CaPt5,spaceGroup:P6/mmm,id:mp-30481} |
| RD_007883590071_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:R3m,id:mp-554141} |
| RD_008094477195_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:Pmnb,id:mp-10464} |
| RD_008285466337_000 | computation | Reference Data From Materials Project: {formula:Ca3TlN,spaceGroup:Pm-3m,id:mp-10554} |
| RD_009745528410_000 | computation | Reference Data From Materials Project: {formula:CaGa2,spaceGroup:P6_3/mmc,id:mp-11284} |
| RD_010808609718_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2(SiO4)3,spaceGroup:Ia-3d,id:mp-19535} |
| RD_011879678193_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO16,spaceGroup:I-43m,id:mp-14150} |
| RD_012906679762_000 | computation | Reference Data From Materials Project: {formula:CaLaHg2,spaceGroup:Fm-3m,id:mp-862846} |
| RD_013030795425_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pbca,id:mp-866883} |
| RD_013364243249_000 | computation | CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c (CaSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_013474247666_000 | computation | Reference Data From Materials Project: {formula:Eu2Ca18P12(SO16)3,spaceGroup:P1,id:mp-677016} |
| RD_013826145896_000 | computation | Reference Data From Materials Project: {formula:CaMg2TiAl2SiO10,spaceGroup:P1,id:mp-534863} |
| RD_014051361312_000 | computation | Reference Data From Materials Project: {formula:Ca5Ge3,spaceGroup:I4/mcm,id:mp-1884} |
| RD_014149045220_000 | computation | Reference Data From Materials Project: {formula:Ca3SnN,spaceGroup:Pm-3m,id:mp-637179} |
| RD_014471141680_000 | computation | Reference Data From Materials Project: {formula:Ca3Cu2(ClO2)2,spaceGroup:I4/mmm,id:mp-23095} |
| RD_014514175529_000 | computation | Reference Data From Materials Project: {formula:CaB3H7O9,spaceGroup:P-1,id:mp-720430} |
| RD_014833534115_000 | computation | Reference Data From Materials Project: {formula:Ca3V10O25,spaceGroup:P1,id:mp-763453} |
| RD_014841967606_000 | computation | Reference Data From Materials Project: {formula:CaTe,spaceGroup:Fm-3m,id:mp-1519} |
| RD_015605447992_000 | computation | Reference Data From Materials Project: {formula:RbCaAs,spaceGroup:P4/nmm,id:mp-9845} |
| RD_015724174737_000 | computation | Reference Data From Materials Project: {formula:CaZnSO,spaceGroup:P6_3mc,id:mp-7204} |
| RD_016210484423_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:R-3m,id:mp-757070} |
| RD_016239175726_000 | computation | Reference Data From Materials Project: {formula:Ca6Pr6Mn11CrO36,spaceGroup:P1,id:mp-706248} |
| RD_016352748622_000 | computation | Reference Data From Materials Project: {formula:Ca19(Cu12O23)2,spaceGroup:P1,id:mp-760021} |
| RD_016671773077_000 | computation | Reference Data From Materials Project: {formula:Ca3GaAs3,spaceGroup:Pmnb,id:mp-541062} |
| RD_016815103859_000 | computation | Reference Data From Materials Project: {formula:CaP4O11,spaceGroup:Cmce,id:mp-559985} |
| RD_016914352438_000 | computation | Reference Data From Materials Project: {formula:CaAlH5,spaceGroup:P2_12_12_1,id:mp-654956} |
| RD_017005072457_000 | computation | Reference Data From Materials Project: {formula:CaPr2Ti2ZnO9,spaceGroup:P1,id:mp-686602} |
| RD_017086154040_000 | computation | Reference Data From Materials Project: {formula:NaCaAlH2OF6,spaceGroup:P2_1/c,id:mp-697278} |
| RD_017230373660_000 | computation | Reference Data From Materials Project: {formula:CaTaF7,spaceGroup:P2_1/c,id:mp-558235} |
| RD_017877041327_000 | computation | Reference Data From Materials Project: {formula:Ca3Nb4(O6F)2,spaceGroup:P4_332,id:mp-554801} |
| RD_018057440979_000 | computation | Reference Data From Materials Project: {formula:NaCa2V3(CuO6)2,spaceGroup:I4_1/acd,id:mp-694896} |
| RD_018962893709_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:P6_3mc,id:mp-37657} |
| RD_019029708390_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:P2_1/c,id:mp-556235} |
| RD_019402335699_000 | computation | Reference Data From Materials Project: {formula:Ca2P2O7,spaceGroup:P2_1/c,id:mp-17922} |
| RD_019640399780_000 | computation | Reference Data From Materials Project: {formula:K3CaP2HO8,spaceGroup:C2/m,id:mp-696878} |
| RD_019841223726_000 | computation | Reference Data From Materials Project: {formula:CaH2,spaceGroup:Pmnb,id:mp-23713} |
| RD_019898941926_000 | computation | CaZn in AFLOW crystal prototype AB_oC8_63_c_c (CrB). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_020364143216_000 | computation | Reference Data From Materials Project: {formula:Cs2CaAl4(SiO4)4,spaceGroup:P1,id:mp-677292} |
| RD_020379478175_000 | computation | Reference Data From Materials Project: {formula:Na2Ca(PO3)4,spaceGroup:P4/nbm,id:mp-541522} |
| RD_020438701617_000 | computation | Reference Data From Materials Project: {formula:Ca3HfSi2O9,spaceGroup:P2_1/c,id:mp-15003} |
| RD_020531358813_000 | computation | Reference Data From Materials Project: {formula:CaMg3(CO3)4,spaceGroup:R32,id:mp-6524} |
| RD_020755733078_000 | computation | Reference Data From Materials Project: {formula:Ca2Co12P7,spaceGroup:P-6,id:mp-10923} |
| RD_020959499714_000 | computation | Ca in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_021621096164_000 | computation | Reference Data From Materials Project: {formula:Ba6Ca11I34,spaceGroup:P-1,id:mp-766336} |
| RD_022192059961_000 | computation | Reference Data From Materials Project: {formula:Ca7Si6H4CO23,spaceGroup:Cm,id:mp-733443} |
| RD_022723389497_000 | computation | Reference Data From Materials Project: {formula:Rb2Ca2(SO4)3,spaceGroup:P2_13,id:mp-558752} |
| RD_022830954893_000 | computation | Reference Data From Materials Project: {formula:BaCaCO3,spaceGroup:P6_3mc,id:mp-696695} |
| RD_023322273750_000 | computation | Reference Data From Materials Project: {formula:Ca2Si3Ag,spaceGroup:Fmmm,id:mp-29570} |
| RD_023707427966_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:Pm-3m,id:mp-5827} |
| RD_023739201259_000 | computation | Reference Data From Materials Project: {formula:CaFeClO2,spaceGroup:C2/m,id:mp-558942} |
| RD_023780847411_000 | computation | Reference Data From Materials Project: {formula:CaSi2,spaceGroup:P-3m1,id:mp-8372} |
| RD_024523705695_000 | computation | Reference Data From Materials Project: {formula:RbCaF3,spaceGroup:Pm-3m,id:mp-3654} |
| RD_024992410276_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P6_3/mmc,id:mp-570150} |
| RD_024995156720_000 | computation | Reference Data From Materials Project: {formula:CaGa2,spaceGroup:P6_3/mmc,id:mp-11284} |
| RD_025280771456_000 | computation | Reference Data From Materials Project: {formula:CaCrF5,spaceGroup:C2/c,id:mp-556748} |
| RD_025962163013_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:Immm,id:mp-568050} |
| RD_026381858326_000 | computation | Reference Data From Materials Project: {formula:CaCu2O3,spaceGroup:Pnmm,id:mp-7466} |
| RD_026697400916_000 | computation | Reference Data From Materials Project: {formula:CaAl12Si4O27,spaceGroup:P-3,id:mp-560993} |
| RD_028111228206_000 | computation | Reference Data From Materials Project: {formula:CaP2H2O7,spaceGroup:C2/c,id:mp-643898} |
| RD_028205314265_000 | computation | Reference Data From Materials Project: {formula:Ba2CaMoO6,spaceGroup:Fm-3m,id:mp-19403} |
| RD_028488720742_000 | computation | Reference Data From Materials Project: {formula:Ca3YGa3B4O15,spaceGroup:Pm,id:mp-695475} |
| RD_028899261753_000 | computation | Reference Data From Materials Project: {formula:Ca5Nd5Mn9CrO30,spaceGroup:P1,id:mp-699041} |
| RD_029059005037_000 | computation | Reference Data From Materials Project: {formula:Ca6Si2H6O13,spaceGroup:P-3,id:mp-697022} |
| RD_029589959698_000 | computation | Reference Data From Materials Project: {formula:Sr2CaMoO6,spaceGroup:P2_1/c,id:mp-19116} |
| RD_030315483005_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_030510251348_000 | computation | Reference Data From Materials Project: {formula:Ca(ClO2)2,spaceGroup:Ccce,id:mp-561366} |
| RD_030738650447_000 | computation | Reference Data From Materials Project: {formula:Ca2In2O5,spaceGroup:Pcmn,id:mp-769778} |
| RD_030774507571_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-567191} |
| RD_030881697114_000 | computation | CaO in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_030899933363_000 | computation | Reference Data From Materials Project: {formula:Ca2Si3PbO9,spaceGroup:P-1,id:mp-504590} |
| RD_031214961285_000 | computation | Reference Data From Materials Project: {formula:Ca(YS2)2,spaceGroup:Pmnb,id:mp-18642} |
| RD_031323909083_000 | computation | Reference Data From Materials Project: {formula:Li6Ca12Mo4N16O3,spaceGroup:I-43d,id:mp-19567} |
| RD_032025521031_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:C2/m,id:mp-917} |
| RD_032592809943_000 | computation | Reference Data From Materials Project: {formula:LiCa2Rh,spaceGroup:Fm-3m,id:mp-862764} |
| RD_032950491076_000 | computation | Reference Data From Materials Project: {formula:LiCa6Ge,spaceGroup:Fm-3m,id:mp-12609} |
| RD_033092581887_000 | computation | Reference Data From Materials Project: {formula:CaLaMnNbO6,spaceGroup:Pc,id:mp-694885} |
| RD_033197901820_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pmnb,id:mp-866832} |
| RD_033488894357_000 | computation | Reference Data From Materials Project: {formula:Ca(MgAs)2,spaceGroup:P-3m1,id:mp-9564} |
| RD_033986188933_000 | computation | Reference Data From Materials Project: {formula:CaCuSn,spaceGroup:Im2m,id:mp-570879} |
| RD_033998854309_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2Cl2O5,spaceGroup:I4/mmm,id:mp-566329} |
| RD_034043468373_000 | computation | Reference Data From Materials Project: {formula:Ca5W(N2O)2,spaceGroup:P2_1/m,id:mp-567141} |
| RD_034203074070_000 | computation | Reference Data From Materials Project: {formula:CaB2(HO)8,spaceGroup:P-1,id:mp-721875} |
| RD_034497110519_000 | computation | Reference Data From Materials Project: {formula:Ca4Ta2O9,spaceGroup:P2_1/c,id:mp-769317} |
| RD_034966372343_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:Pbcn,id:mp-771645} |
| RD_035025610489_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:R-3,id:mp-866826} |
| RD_035398862514_000 | computation | Reference Data From Materials Project: {formula:Ca6Cu2Sn7,spaceGroup:C2/m,id:mp-579544} |
| RD_035781978851_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:C2/m,id:mp-766308} |
| RD_035855071114_000 | computation | CaZn in AFLOW crystal prototype AB_oC8_63_c_c (CrB). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_035958520856_000 | computation | Reference Data From Materials Project: {formula:CaMgB6(HO)22,spaceGroup:C2/c,id:mp-720718} |
| RD_036024876436_000 | computation | CaZn in AFLOW crystal prototype AB2_oI12_74_e_h (KHg2/CeCu2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_036195515515_000 | computation | Reference Data From Materials Project: {formula:CaCuP2O7,spaceGroup:P2_1/c,id:mp-14694} |
| RD_036325767705_000 | computation | Reference Data From Materials Project: {formula:Ca(MnP)2,spaceGroup:P-3m1,id:mp-6953} |
| RD_036672240128_000 | computation | Reference Data From Materials Project: {formula:Ca6Mg5Al2Si11O36,spaceGroup:P1,id:mp-699405} |
| RD_036692882861_000 | computation | Reference Data From Materials Project: {formula:Ca5Mg5P5O21F4,spaceGroup:C2,id:mp-686434} |
| RD_036857252572_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P4_2/mnm,id:mp-753731} |
| RD_037185134908_000 | computation | Reference Data From Materials Project: {formula:Ca(CuSn)2,spaceGroup:C2/m,id:mp-568974} |
| RD_037374848707_000 | computation | Reference Data From Materials Project: {formula:CaZrPd,spaceGroup:F-43m,id:mp-631394} |
| RD_037506181162_000 | computation | Reference Data From Materials Project: {formula:Ca3Ni7B2,spaceGroup:R-3m,id:mp-8308} |
| RD_037584723960_000 | computation | Reference Data From Materials Project: {formula:NaCaVO4,spaceGroup:Ccmm,id:mp-19302} |
| RD_037727433601_000 | computation | Reference Data From Materials Project: {formula:RbCaH3,spaceGroup:Pm-3m,id:mp-23949} |
| RD_037729743678_000 | computation | Reference Data From Materials Project: {formula:CaHg3,spaceGroup:P6_3/mmc,id:mp-863648} |
| RD_038412444278_000 | computation | Reference Data From Materials Project: {formula:Ba2CaReO6,spaceGroup:Fm-3m,id:mp-6635} |
| RD_038673767545_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ir,spaceGroup:Fm-3m,id:mp-867222} |
| RD_039140923670_000 | computation | Reference Data From Materials Project: {formula:Ca(NO3)2,spaceGroup:Pa3,id:mp-3142} |
| RD_039565632444_000 | computation | Reference Data From Materials Project: {formula:CaLaMgTaO6,spaceGroup:Pc,id:mp-684801} |
| RD_039856314327_000 | computation | Reference Data From Materials Project: {formula:CaMgSn,spaceGroup:F-43m,id:mp-962068} |
| RD_039902100669_000 | computation | Reference Data From Materials Project: {formula:Ca21(Zn18Ni)2,spaceGroup:Fd-3m,id:mp-570883} |
| RD_040358332618_000 | computation | Reference Data From Materials Project: {formula:CaCu,spaceGroup:Pmcn,id:mp-585949} |
| RD_040657149255_000 | computation | Reference Data From Materials Project: {formula:Ca3Y2(GeO4)3,spaceGroup:Ia-3d,id:mp-669331} |
| RD_040701310540_000 | computation | Reference Data From Materials Project: {formula:CaTe,spaceGroup:P6_3/mmc,id:mp-569170} |
| RD_040749899921_000 | computation | Reference Data From Materials Project: {formula:Na2Ca17V2(PO4)14,spaceGroup:P1,id:mp-706342} |
| RD_041672022092_000 | computation | Reference Data From Materials Project: {formula:Ca(FeP)2,spaceGroup:I4/mmm,id:mp-5597} |
| RD_043251791782_000 | computation | Reference Data From Materials Project: {formula:RbCa2Nb3O10,spaceGroup:P4/mmm,id:mp-20396} |
| RD_043337870137_000 | computation | Reference Data From Materials Project: {formula:Ca2GeO4,spaceGroup:I4/mmm,id:mp-13650} |
| RD_043483449258_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ga,spaceGroup:Fm-3m,id:mp-867805} |
| RD_043611621878_000 | computation | Reference Data From Materials Project: {formula:Ca12Al11Si3Cl5O32,spaceGroup:P1,id:mp-720971} |
| RD_043819856594_000 | computation | Reference Data From Materials Project: {formula:Ca5Si3,spaceGroup:I4/mcm,id:mp-793} |
| RD_044257035444_000 | computation | Reference Data From Materials Project: {formula:CaZrRh2,spaceGroup:Fm-3m,id:mp-861662} |
| RD_044341354618_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTeO6,spaceGroup:Fm-3m,id:mp-550685} |
| RD_045235283857_000 | computation | Reference Data From Materials Project: {formula:Ba3CaRu2O9,spaceGroup:P-62c,id:mp-541485} |
| RD_045438474554_000 | computation | Reference Data From Materials Project: {formula:CaAl12O19,spaceGroup:P6_3/mmc,id:mp-28234} |
| RD_045836094431_000 | computation | Reference Data From Materials Project: {formula:CaGe2,spaceGroup:R-3m,id:mp-1024} |
| RD_045917392015_000 | computation | CaZn in AFLOW crystal prototype A5B3_tI32_140_cl_ah (Cr5B3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_045943507307_000 | computation | Reference Data From Materials Project: {formula:CaBPO5,spaceGroup:P3_121,id:mp-6667} |
| RD_046741115793_000 | computation | CaSi in AFLOW crystal prototype A5B3_tI32_140_cl_ah (Cr5B3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_047128996516_000 | computation | Reference Data From Materials Project: {formula:CaB8H4O15,spaceGroup:P2_1,id:mp-23701} |
| RD_048722416679_000 | computation | Reference Data From Materials Project: {formula:CaB2(H2O3)2,spaceGroup:P2_1/c,id:mp-773894} |
| RD_049598417117_000 | computation | Reference Data From Materials Project: {formula:Ca5Sn4S13,spaceGroup:I4/mmm,id:mp-866952} |
| RD_049603778301_000 | computation | Reference Data From Materials Project: {formula:Ca2RuO4,spaceGroup:Ccme,id:mp-4208} |
| RD_049890951265_000 | computation | Reference Data From Materials Project: {formula:CaSnO3,spaceGroup:Pm-3m,id:mp-7986} |
| RD_051379043507_000 | computation | Reference Data From Materials Project: {formula:NaCa2Tl,spaceGroup:Fm-3m,id:mp-865051} |
| RD_051723356156_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6SO16,spaceGroup:P2aa,id:mp-662566} |
| RD_051996028170_000 | computation | Reference Data From Materials Project: {formula:NaCaAlH2OF6,spaceGroup:C2/c,id:mp-722997} |
| RD_052473178748_000 | computation | CaZn in AFLOW crystal prototype AB13_cF112_226_a_bi (NaZn13). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_052511737504_000 | computation | Reference Data From Materials Project: {formula:CaInCu4,spaceGroup:F-43m,id:mp-570769} |
| RD_053053433109_000 | computation | Reference Data From Materials Project: {formula:Ca4Si2H2CO11,spaceGroup:P2_1/c,id:mp-604909} |
| RD_053730102786_000 | computation | Reference Data From Materials Project: {formula:CaH14I10O7,spaceGroup:P-1,id:mp-721650} |
| RD_054612521161_000 | computation | CaZn in AFLOW crystal prototype AB13_cF112_226_a_bi (NaZn13). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_054670524839_000 | computation | Reference Data From Materials Project: {formula:Ca2MnIrO6,spaceGroup:P2_1/c,id:mp-39440} |
| RD_054791241423_000 | computation | Reference Data From Materials Project: {formula:Ca6Al7O16,spaceGroup:I-43d,id:mp-721592} |
| RD_055162202139_000 | computation | Reference Data From Materials Project: {formula:Ca2Ge7O16,spaceGroup:P-4b2,id:mp-29273} |
| RD_055778587700_000 | computation | Reference Data From Materials Project: {formula:CaGaN,spaceGroup:P4/nmm,id:mp-7263} |
| RD_056229572608_000 | computation | Reference Data From Materials Project: {formula:Ca2Si5N8,spaceGroup:Cc,id:mp-28922} |
| RD_056981758458_000 | computation | Reference Data From Materials Project: {formula:CaSe,spaceGroup:Fm-3m,id:mp-1415} |
| RD_057106282332_000 | computation | Reference Data From Materials Project: {formula:CaSmHg2,spaceGroup:Fm-3m,id:mp-866014} |
| RD_057412080398_000 | computation | Reference Data From Materials Project: {formula:Ca(MgSb)2,spaceGroup:P-3m1,id:mp-9565} |
| RD_057873581768_000 | computation | Reference Data From Materials Project: {formula:NaCa2TiSi2O8F,spaceGroup:P1,id:mp-667200} |
| RD_057892059350_000 | computation | Reference Data From Materials Project: {formula:CaS,spaceGroup:Fm-3m,id:mp-1672} |
| RD_058063371736_000 | computation | Reference Data From Materials Project: {formula:CaSi2(NO)2,spaceGroup:P2_1,id:mp-556884} |
| RD_059607902102_000 | computation | Reference Data From Materials Project: {formula:Li2CaIn,spaceGroup:Fm-3m,id:mp-865890} |
| RD_059860457958_000 | computation | CaSi in AFLOW crystal prototype AB2_tI24_141_c_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_060660749317_000 | computation | Reference Data From Materials Project: {formula:CaTeCO5,spaceGroup:Pcab,id:mp-559128} |
| RD_060733603828_000 | computation | Reference Data From Materials Project: {formula:Li5Ca7Sn11,spaceGroup:Cmcm,id:mp-672336} |
| RD_061024423472_000 | computation | Reference Data From Materials Project: {formula:CaCuP,spaceGroup:P6_3/mmc,id:mp-8432} |
| RD_061411014352_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-561507} |
| RD_062100518819_000 | computation | Reference Data From Materials Project: {formula:Ca(CdAs)2,spaceGroup:P-3m1,id:mp-7067} |
| RD_062248612834_000 | computation | Reference Data From Materials Project: {formula:CaCo2Te3(ClO4)2,spaceGroup:P2_1/c,id:mp-646538} |
| RD_062350548871_000 | computation | Ca 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': 0} |
| RD_062366351364_000 | computation | Reference Data From Materials Project: {formula:CaB3H5O8,spaceGroup:P2_1,id:mp-560899} |
| RD_062370344444_000 | computation | Reference Data From Materials Project: {formula:CaZrPd,spaceGroup:F-43m,id:mp-631394} |
| RD_062460072398_000 | computation | Reference Data From Materials Project: {formula:Ca4P7Ir8,spaceGroup:P2_1/m,id:mp-31233} |
| RD_063236796009_000 | computation | Reference Data From Materials Project: {formula:CaGe2O5,spaceGroup:C2/c,id:mp-3707} |
| RD_063588940772_000 | computation | Reference Data From Materials Project: {formula:CaB12(H3O2)4,spaceGroup:P2_12_12_1,id:mp-699475} |
| RD_063935955474_000 | computation | Reference Data From Materials Project: {formula:Ba2CaMgAl2F14,spaceGroup:C2/c,id:mp-540862} |
| RD_063977218231_000 | computation | Reference Data From Materials Project: {formula:Ca(LuS2)2,spaceGroup:Pmnb,id:mp-505362} |
| RD_064197952737_000 | computation | Reference Data From Materials Project: {formula:CaH4(N3O)2,spaceGroup:P2_1/c,id:mp-695831} |
| RD_064248579364_000 | computation | Reference Data From Materials Project: {formula:Ca3Ga2(SiO4)3,spaceGroup:Ia-3d,id:mp-14050} |
| RD_064633420690_000 | computation | Reference Data From Materials Project: {formula:Li6Ca12Re4N16O3,spaceGroup:I-43d,id:mp-16181} |
| RD_065024990163_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2Si6SnO22,spaceGroup:P2_1/c,id:mp-867974} |
| RD_065050939119_000 | computation | Reference Data From Materials Project: {formula:CaSiSnO5,spaceGroup:P-1,id:mp-644103} |
| RD_066306945747_000 | computation | Reference Data From Materials Project: {formula:Ca5Sb3,spaceGroup:P6_3/mcm,id:mp-12467} |
| RD_067051895179_000 | computation | Reference Data From Materials Project: {formula:CaGe2O5,spaceGroup:P-1,id:mp-554678} |
| RD_067257098146_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:P2_1/c,id:mp-755061} |
| RD_068451067065_000 | computation | Reference Data From Materials Project: {formula:Ca3Ru2O7,spaceGroup:Cmc2_1,id:mp-3258} |
| RD_068543471211_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTl2(CuO4)2,spaceGroup:I4/mmm,id:mp-573069} |
| RD_068656703781_000 | computation | Reference Data From Materials Project: {formula:CaTi4(PO4)6,spaceGroup:R-3,id:mp-16831} |
| RD_068803406789_000 | computation | Reference Data From Materials Project: {formula:NaCa2Tl,spaceGroup:Fm-3m,id:mp-865051} |
| RD_068984591511_000 | computation | Reference Data From Materials Project: {formula:CaIn2Au,spaceGroup:Cmcm,id:mp-22602} |
| RD_069198773161_000 | computation | Reference Data From Materials Project: {formula:RbCaH3,spaceGroup:Pm-3m,id:mp-23949} |
| RD_069332113628_000 | computation | Reference Data From Materials Project: {formula:Ca2PI,spaceGroup:P1,id:mp-635393} |
| RD_070041497823_000 | computation | Reference Data From Materials Project: {formula:Ca2HgPb,spaceGroup:Fm-3m,id:mp-866105} |
| RD_070142157417_000 | computation | Reference Data From Materials Project: {formula:CaSnF6,spaceGroup:Fm-3m,id:mp-8224} |
| RD_070159534637_000 | computation | Reference Data From Materials Project: {formula:BaNa5Ca7P6(O8F)3,spaceGroup:P1,id:mp-693753} |
| RD_070343310939_000 | computation | Reference Data From Materials Project: {formula:Ca3Ag8,spaceGroup:Im-3m,id:mp-646824} |
| RD_070377667468_000 | computation | Reference Data From Materials Project: {formula:LiCa2Al,spaceGroup:Fm-3m,id:mp-862632} |
| RD_070731435419_000 | computation | Reference Data From Materials Project: {formula:Ca2FeMoO6,spaceGroup:P2_1/c,id:mp-18783} |
| RD_071309357191_000 | computation | Reference Data From Materials Project: {formula:CaV3O7,spaceGroup:Pcmn,id:mp-19347} |
| RD_071542419545_000 | computation | CaZn in AFLOW crystal prototype AB5_hP6_191_a_cg (CaCu5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_071622565379_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O7,spaceGroup:C222_1,id:mp-640836} |
| RD_071738483523_000 | computation | Reference Data From Materials Project: {formula:CaBiAu,spaceGroup:F-43m,id:mp-568398} |
| RD_073894237830_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-3173} |
| RD_073896592518_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_074258521085_000 | computation | Reference Data From Materials Project: {formula:CaSiN2,spaceGroup:Pbca,id:mp-568965} |
| RD_074478285853_000 | computation | Reference Data From Materials Project: {formula:Tb2CaS4,spaceGroup:I-42d,id:mp-38327} |
| RD_074497867308_000 | computation | Reference Data From Materials Project: {formula:CaSbPt,spaceGroup:Pmnb,id:mp-8487} |
| RD_074646817626_000 | computation | Reference Data From Materials Project: {formula:Ca3Sc2(SiO4)3,spaceGroup:Ia-3d,id:mp-6255} |
| RD_075103731879_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P2_1/c,id:mp-766310} |
| RD_075140374800_000 | computation | Reference Data From Materials Project: {formula:LiCa6Ge,spaceGroup:Fm-3m,id:mp-12609} |
| RD_075192200852_000 | computation | Reference Data From Materials Project: {formula:Na2CaMg(PO4)2,spaceGroup:P2_1/c,id:mp-556232} |
| RD_075301033916_000 | computation | Reference Data From Materials Project: {formula:Li6Ca12Re4N16O3,spaceGroup:I-43d,id:mp-16181} |
| RD_075701803617_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:Ia3,id:mp-844} |
| RD_076036233816_000 | computation | Reference Data From Materials Project: {formula:CaAs2HF13,spaceGroup:P2_1/c,id:mp-778977} |
| RD_076333412675_000 | computation | Reference Data From Materials Project: {formula:Ca3SiH30CSO25,spaceGroup:P6_3,id:mp-721098} |
| RD_077108410843_000 | computation | Reference Data From Materials Project: {formula:CaPdF4,spaceGroup:I4/mcm,id:mp-8161} |
| RD_077250997793_000 | computation | Reference Data From Materials Project: {formula:Ca(CoGe)2,spaceGroup:I4/mmm,id:mp-4259} |
| RD_077647842995_000 | computation | Reference Data From Materials Project: {formula:CaP2H20C4(N2O3)4,spaceGroup:P2_1/c,id:mp-540920} |
| RD_077743111713_000 | computation | Reference Data From Materials Project: {formula:CaSiPt,spaceGroup:P2_13,id:mp-4478} |
| RD_077898974455_000 | computation | Reference Data From Materials Project: {formula:CaSb2H2F14,spaceGroup:P2_1/c,id:mp-780667} |
| RD_079070651578_000 | computation | Reference Data From Materials Project: {formula:Ca(MgAs)2,spaceGroup:P-3m1,id:mp-9564} |
| RD_079347957101_000 | computation | CaSi in AFLOW crystal prototype AB2_tI12_141_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_079693990968_000 | computation | Reference Data From Materials Project: {formula:CaTaTc,spaceGroup:F-43m,id:mp-631395} |
| RD_079890988578_000 | computation | Reference Data From Materials Project: {formula:Ca3AlN3,spaceGroup:P2_1/c,id:mp-29596} |
| RD_080951512333_000 | computation | Reference Data From Materials Project: {formula:Ca2Fe9O13,spaceGroup:C2/m,id:mp-555029} |
| RD_082292199239_000 | computation | Reference Data From Materials Project: {formula:Ca2LaF7,spaceGroup:Cm,id:mp-676459} |
| RD_082626482330_000 | computation | Reference Data From Materials Project: {formula:Ca10P6SO24,spaceGroup:P2_1,id:mp-686464} |
| RD_082680894977_000 | computation | Reference Data From Materials Project: {formula:CaH4(ClO)2,spaceGroup:Pbcn,id:mp-696166} |
| RD_082794359761_000 | computation | Reference Data From Materials Project: {formula:NaCa3MgFe(Si2O7)2,spaceGroup:P2cm,id:mp-744149} |
| RD_082916000008_000 | computation | Reference Data From Materials Project: {formula:Ca4MgB4H6(CO9)2,spaceGroup:C2/m,id:mp-697563} |
| RD_082945677744_000 | computation | Reference Data From Materials Project: {formula:Ca5Ho3Ti5Mn3O24,spaceGroup:P1,id:mp-743699} |
| RD_083405815751_000 | computation | Reference Data From Materials Project: {formula:CaAsAu,spaceGroup:P6_3/mmc,id:mp-3927} |
| RD_084091904179_000 | computation | Reference Data From Materials Project: {formula:Ca3PbN,spaceGroup:Pm-3m,id:mp-21128} |
| RD_084374342032_000 | computation | Reference Data From Materials Project: {formula:Ca2N,spaceGroup:R-3m,id:mp-2686} |
| RD_084386402906_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn2S7,spaceGroup:Cccm,id:mp-866873} |
| RD_085218658178_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnP)2,spaceGroup:P-3m1,id:mp-9569} |
| RD_085587750823_000 | computation | Reference Data From Materials Project: {formula:CaP4O11,spaceGroup:P2_1/c,id:mp-30983} |
| RD_086221538523_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P-31m,id:mp-757074} |
| RD_086248678104_000 | computation | Reference Data From Materials Project: {formula:NaCa2Mg2V3O12,spaceGroup:I4_1/acd,id:mp-706239} |
| RD_086790925889_000 | computation | Reference Data From Materials Project: {formula:Li6Ca3MnC6(O9F)2,spaceGroup:P1,id:mp-767847} |
| RD_086821032311_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:P2_1/c,id:mp-752419} |
| RD_087081122604_000 | computation | Reference Data From Materials Project: {formula:CaAs2(XeF5)4,spaceGroup:P2_1,id:mp-557180} |
| RD_088081733510_000 | computation | Reference Data From Materials Project: {formula:CaNiN,spaceGroup:P4_2/mmc,id:mp-28645} |
| RD_088159616866_000 | computation | Reference Data From Materials Project: {formula:Ca5ThF14,spaceGroup:P1,id:mp-675846} |
| RD_088281634224_000 | computation | Reference Data From Materials Project: {formula:CaCdHg2,spaceGroup:Fm-3m,id:mp-866104} |
| RD_088620058180_000 | computation | Reference Data From Materials Project: {formula:Ca3AsBr3,spaceGroup:Pm-3m,id:mp-27294} |
| RD_088690539996_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2O6,spaceGroup:Pa3,id:mp-12147} |
| RD_089106691556_000 | computation | Reference Data From Materials Project: {formula:YbCaInSe4,spaceGroup:Pcmn,id:mp-541276} |
| RD_089400611238_000 | computation | Reference Data From Materials Project: {formula:CaScAlSiO6,spaceGroup:P2_1/c,id:mp-39167} |
| RD_089548365824_000 | computation | Reference Data From Materials Project: {formula:CaZrAl9BO18,spaceGroup:P6_3/m,id:mp-559642} |
| RD_089635786118_000 | computation | Reference Data From Materials Project: {formula:CaAgP,spaceGroup:P-62m,id:mp-12277} |
| RD_089933198858_000 | computation | Reference Data From Materials Project: {formula:CaPb3,spaceGroup:Pm-3m,id:mp-20549} |
| RD_089988474010_000 | computation | Reference Data From Materials Project: {formula:CaSnO3,spaceGroup:R-3,id:mp-4190} |
| RD_090129745806_000 | computation | Reference Data From Materials Project: {formula:LiCaPO4,spaceGroup:P31c,id:mp-16804} |
| RD_090259175717_000 | computation | CaCd in AFLOW crystal prototype AB2_oI12_74_e_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_090442920357_000 | computation | Reference Data From Materials Project: {formula:Ca2CoSi2O7,spaceGroup:P-42_1m,id:mp-18786} |
| RD_090534975153_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:P2_1/c,id:mp-5733} |
| RD_090879055176_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:Cc,id:mp-676278} |
| RD_092073770837_000 | computation | Reference Data From Materials Project: {formula:Ca3AuN,spaceGroup:Pm-3m,id:mp-9040} |
| RD_092710712655_000 | computation | Reference Data From Materials Project: {formula:Ca19(Mg4H27)2,spaceGroup:Im3,id:mp-734733} |
| RD_092748102557_000 | computation | Reference Data From Materials Project: {formula:CaIr2,spaceGroup:Fd-3m,id:mp-570436} |
| RD_092966651900_000 | computation | Reference Data From Materials Project: {formula:Ca3MnO4,spaceGroup:Cmmm,id:mp-764227} |
| RD_093540299555_000 | computation | Reference Data From Materials Project: {formula:CaU(SeO4)2,spaceGroup:P-1,id:mp-554227} |
| RD_093857979189_000 | computation | CaCd in AFLOW crystal prototype A3B2_tP20_136_dfg_j (Zr3Al2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_093945544970_000 | computation | Reference Data From Materials Project: {formula:Ca2GaFeO5,spaceGroup:Pnam,id:mp-648069} |
| RD_093951904856_000 | computation | Reference Data From Materials Project: {formula:Ca3(CoO3)2,spaceGroup:R-3c,id:mp-18792} |
| RD_094665223345_000 | computation | Reference Data From Materials Project: {formula:CaSiNi2,spaceGroup:P6_3/mmc,id:mp-10797} |
| RD_095715069734_000 | computation | Reference Data From Materials Project: {formula:CaPH3O4,spaceGroup:P2_1/c,id:mp-24170} |
| RD_096755749029_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:R-3c,id:mp-1047} |
| RD_098011664779_000 | computation | Reference Data From Materials Project: {formula:NaCa2TiSi2O8F,spaceGroup:P1,id:mp-647450} |
| RD_098200246184_000 | computation | Reference Data From Materials Project: {formula:CaRe2H6C(NO5)2,spaceGroup:P-1,id:mp-696020} |
| RD_098430472835_000 | computation | Reference Data From Materials Project: {formula:CaHfZn,spaceGroup:F-43m,id:mp-631515} |
| RD_098481108597_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:P2_1/c,id:mp-866817} |
| RD_098964740609_000 | computation | Reference Data From Materials Project: {formula:CaH6C2O7,spaceGroup:P-1,id:mp-559469} |
| RD_099512217448_000 | computation | Reference Data From Materials Project: {formula:CaMn4(SiO3)5,spaceGroup:P-1,id:mp-566849} |
| RD_100516744742_000 | computation | Reference Data From Materials Project: {formula:CaPd,spaceGroup:Pm-3m,id:mp-213} |
| RD_100737851691_000 | computation | Reference Data From Materials Project: {formula:CaBe2(PO4)2,spaceGroup:P2_1/c,id:mp-6772} |
| RD_101193728833_000 | computation | Reference Data From Materials Project: {formula:Ca2Ta2O7,spaceGroup:Fd-3m,id:mp-14026} |
| RD_101276229376_000 | computation | Reference Data From Materials Project: {formula:CaTa2Ga2(CuO4)3,spaceGroup:P-1,id:mp-694913} |
| RD_101480980460_000 | computation | Reference Data From Materials Project: {formula:Ba3CaI8,spaceGroup:I4/mmm,id:mp-867674} |
| RD_102338181219_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:C2/m,id:mp-753670} |
| RD_102945745780_000 | computation | Reference Data From Materials Project: {formula:CaIn,spaceGroup:Pm-3m,id:mp-20263} |
| RD_103157051419_000 | computation | Reference Data From Materials Project: {formula:CaAl2H16N9,spaceGroup:C2/c,id:mp-707040} |
| RD_103230360229_000 | computation | Reference Data From Materials Project: {formula:CaBe13,spaceGroup:Fm-3c,id:mp-1845} |
| RD_104083827179_000 | computation | Reference Data From Materials Project: {formula:CaErRh2,spaceGroup:Fm-3m,id:mp-865169} |
| RD_104713120271_000 | computation | Reference Data From Materials Project: {formula:NaCa9ScZn9(SiO3)20,spaceGroup:C2,id:mp-720704} |
| RD_104759084715_000 | computation | Reference Data From Materials Project: {formula:CaZnGe,spaceGroup:P6_3/mmc,id:mp-16263} |
| RD_105161920404_000 | computation | Reference Data From Materials Project: {formula:CaCdPb,spaceGroup:P-62m,id:mp-623089} |
| RD_105971472197_000 | computation | Reference Data From Materials Project: {formula:Ca5FePb3,spaceGroup:P6_3/mcm,id:mp-686764} |
| RD_106160874773_000 | computation | Reference Data From Materials Project: {formula:CaTi4(CuO4)3,spaceGroup:Im-3m,id:mp-647452} |
| RD_106376039331_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6TeO12,spaceGroup:I-43m,id:mp-15312} |
| RD_106424448689_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:Pbcm,id:mp-766324} |
| RD_106546491622_000 | computation | Reference Data From Materials Project: {formula:Ca31Sn20,spaceGroup:I4/mcm,id:mp-680302} |
| RD_106890153336_000 | computation | Reference Data From Materials Project: {formula:Ca5P3ClO12,spaceGroup:P6_3,id:mp-39460} |
| RD_106890260776_000 | computation | Reference Data From Materials Project: {formula:CaSnO3,spaceGroup:Pm-3m,id:mp-7986} |
| RD_107982411810_000 | computation | Reference Data From Materials Project: {formula:CaGe2,spaceGroup:C2/m,id:mp-643542} |
| RD_108647133379_000 | computation | Reference Data From Materials Project: {formula:CaTaAlO5,spaceGroup:C2/c,id:mp-15733} |
| RD_110258656688_000 | computation | Reference Data From Materials Project: {formula:Ca21(Zn18Ni)2,spaceGroup:Fd-3m,id:mp-570883} |
| RD_110278183659_000 | computation | Reference Data From Materials Project: {formula:Ca3Cd2,spaceGroup:P4_2/mnm,id:mp-18167} |
| RD_110959871946_000 | computation | Reference Data From Materials Project: {formula:Ca2Al3Si3HO13,spaceGroup:Pmcn,id:mp-23915} |
| RD_110983249382_000 | computation | Reference Data From Materials Project: {formula:Ca3(SiIr)4,spaceGroup:I-43m,id:mp-11176} |
| RD_111175865886_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:Pm-3m,id:mp-5827} |
| RD_111178915526_000 | computation | Reference Data From Materials Project: {formula:Ca2BiAu,spaceGroup:Fm-3m,id:mp-867799} |
| RD_111197448822_000 | computation | Reference Data From Materials Project: {formula:PmCaPt2,spaceGroup:Fm-3m,id:mp-862886} |
| RD_111379606781_000 | computation | Reference Data From Materials Project: {formula:Ba2CaWO6,spaceGroup:Fm-3m,id:mp-18977} |
| RD_111663487955_000 | computation | Reference Data From Materials Project: {formula:Ca2PdWO6,spaceGroup:Fm-3m,id:mp-19159} |
| RD_112712925160_000 | computation | Reference Data From Materials Project: {formula:CaYHg2,spaceGroup:Fm-3m,id:mp-866223} |
| RD_113865753455_000 | computation | Reference Data From Materials Project: {formula:CaS,spaceGroup:Fm-3m,id:mp-1672} |
| RD_114161144664_000 | computation | Reference Data From Materials Project: {formula:CaCrH2O5,spaceGroup:Pbca,id:mp-25744} |
| RD_114321109439_000 | computation | CaSi in AFLOW crystal prototype AB3_tI32_139_de_im. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_114398140083_000 | computation | Reference Data From Materials Project: {formula:Ca3(SiIr)4,spaceGroup:I-43m,id:mp-11176} |
| RD_114634646607_000 | computation | Reference Data From Materials Project: {formula:Ca3Si2O7,spaceGroup:P2_1/c,id:mp-3932} |
| RD_114853957047_000 | computation | Reference Data From Materials Project: {formula:CaCN2,spaceGroup:R-3m,id:mp-4124} |
| RD_115319591413_000 | computation | Reference Data From Materials Project: {formula:CaUO4,spaceGroup:R-3m,id:mp-3960} |
| RD_115451225942_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-561507} |
| RD_115870045282_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:C2/m,id:mp-568172} |
| RD_116113517070_000 | computation | Reference Data From Materials Project: {formula:Ca3In2(SiO4)3,spaceGroup:Ia-3d,id:mp-14052} |
| RD_116248888534_000 | computation | CaO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_116346235466_000 | computation | Reference Data From Materials Project: {formula:Ca(Al5Cr)2,spaceGroup:P4/nmm,id:mp-18142} |
| RD_116750741179_000 | computation | Reference Data From Materials Project: {formula:LiCa2In,spaceGroup:Fm-3m,id:mp-867211} |
| RD_117864412143_000 | computation | Reference Data From Materials Project: {formula:Ca2MgIn,spaceGroup:Fm-3m,id:mp-867350} |
| RD_118011661968_000 | computation | Reference Data From Materials Project: {formula:CaAl2O4,spaceGroup:P6_3,id:mp-559390} |
| RD_118616474267_000 | computation | Reference Data From Materials Project: {formula:NaCaAlSi2O7,spaceGroup:P2_12_12_1,id:mp-686735} |
| RD_118887720969_000 | computation | Reference Data From Materials Project: {formula:Ca2TlCd,spaceGroup:Fm-3m,id:mp-867849} |
| RD_119324478249_000 | computation | Reference Data From Materials Project: {formula:Ca(BC)2,spaceGroup:P4_2/mmc,id:mp-15607} |
| RD_119515501914_000 | computation | Reference Data From Materials Project: {formula:Ca2WO5,spaceGroup:Pnma,id:mp-761287} |
| RD_119588982806_000 | computation | Reference Data From Materials Project: {formula:Ca2CdSn,spaceGroup:Fm-3m,id:mp-861940} |
| RD_119887207677_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_120408343190_000 | computation | Reference Data From Materials Project: {formula:CaB2F8,spaceGroup:Pcab,id:mp-12146} |
| RD_121061256818_000 | computation | Reference Data From Materials Project: {formula:CaYRh2,spaceGroup:Fm-3m,id:mp-865002} |
| RD_121275180055_000 | computation | Reference Data From Materials Project: {formula:Sr3CaIrO6,spaceGroup:R-3c,id:mp-559635} |
| RD_121560847183_000 | computation | Reference Data From Materials Project: {formula:CaIn2Pd,spaceGroup:Cmcm,id:mp-22717} |
| RD_122979795029_000 | computation | Reference Data From Materials Project: {formula:CaB2Rh3,spaceGroup:P6/mmm,id:mp-28705} |
| RD_124641801436_000 | computation | Reference Data From Materials Project: {formula:CaNi5,spaceGroup:P6/mmm,id:mp-774} |
| RD_124899161179_000 | computation | Reference Data From Materials Project: {formula:CaSn3,spaceGroup:Pm-3m,id:mp-11290} |
| RD_124960715432_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_125124195786_000 | computation | Reference Data From Materials Project: {formula:Ca2B2O5,spaceGroup:P2_1/c,id:mp-3859} |
| RD_125342462285_000 | computation | Reference Data From Materials Project: {formula:CaY2O4,spaceGroup:Fd-3m,id:mp-753815} |
| RD_125426791868_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:Imcm,id:mp-753486} |
| RD_126332732861_000 | computation | Reference Data From Materials Project: {formula:PmCaHg2,spaceGroup:Fm-3m,id:mp-862883} |
| RD_126703826129_000 | computation | Reference Data From Materials Project: {formula:Ca2MnSbO6,spaceGroup:P2_1/m,id:mp-566636} |
| RD_127033263466_000 | computation | Reference Data From Materials Project: {formula:Ca3Cu3(AsO4)4,spaceGroup:P2_1/c,id:mp-555937} |
| RD_127090175499_000 | computation | Reference Data From Materials Project: {formula:Ba2CaWO6,spaceGroup:I4/m,id:mp-19182} |
| RD_127275295310_000 | computation | Reference Data From Materials Project: {formula:Ba2CaTeO6,spaceGroup:Fm-3m,id:mp-550685} |
| RD_127677645145_000 | computation | Reference Data From Materials Project: {formula:Ca5Nb5O17,spaceGroup:P2_1/c,id:mp-555924} |
| RD_127836320156_000 | computation | Reference Data From Materials Project: {formula:CaV4(AgO6)2,spaceGroup:P4/nbm,id:mp-25168} |
| RD_128209725561_000 | computation | Reference Data From Materials Project: {formula:Ca(MgBi)2,spaceGroup:P-3m1,id:mp-29208} |
| RD_128897051890_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:Pmn2_1,id:mp-756451} |
| RD_129355428912_000 | computation | Reference Data From Materials Project: {formula:CaB3H3O7,spaceGroup:P2_1/c,id:mp-722262} |
| RD_129531595293_000 | computation | Reference Data From Materials Project: {formula:Ba14Na14CaN6,spaceGroup:Fm-3m,id:mp-6645} |
| RD_129787021889_000 | computation | Reference Data From Materials Project: {formula:CaZn2,spaceGroup:Imcm,id:mp-1725} |
| RD_130180484909_000 | computation | Reference Data From Materials Project: {formula:CaCuO2,spaceGroup:P4/mmm,id:mp-4826} |
| RD_130362290801_000 | computation | Reference Data From Materials Project: {formula:Ca4Sb2O,spaceGroup:I4/mmm,id:mp-13660} |
| RD_130463418578_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ir,spaceGroup:Fm-3m,id:mp-867222} |
| RD_130975086553_000 | computation | Reference Data From Materials Project: {formula:Ca2CeO4,spaceGroup:Pbam,id:mp-755597} |
| RD_131184650775_000 | computation | Reference Data From Materials Project: {formula:CaCu5,spaceGroup:P6/mmm,id:mp-1882} |
| RD_131344012840_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:P4/mmm,id:mp-554355} |
| RD_131653864068_000 | computation | Reference Data From Materials Project: {formula:Ca3Si2O7,spaceGroup:Ic2m,id:mp-585516} |
| RD_131693130656_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P2_1/c,id:mp-866606} |
| RD_132059881271_000 | computation | Reference Data From Materials Project: {formula:Ca5Sb3,spaceGroup:Pcmn,id:mp-17564} |
| RD_132501705819_000 | computation | Reference Data From Materials Project: {formula:Ca5(PPd)6,spaceGroup:Pmmb,id:mp-667294} |
| RD_132894414312_000 | computation | Reference Data From Materials Project: {formula:CaO,spaceGroup:Fm-3m,id:mp-2605} |
| RD_133570210956_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3B5H2S2ClO18,spaceGroup:C2/c,id:mp-707645} |
| RD_133635836206_000 | computation | Reference Data From Materials Project: {formula:CaAs2H6F18,spaceGroup:P2_1/c,id:mp-758814} |
| RD_133710842494_000 | computation | Reference Data From Materials Project: {formula:Ca11(CN5)2,spaceGroup:P4_2/mnm,id:mp-4800} |
| RD_134137516819_000 | computation | Reference Data From Materials Project: {formula:Ca2CuH6(CO2)6,spaceGroup:C2/c,id:mp-709019} |
| RD_134872378523_000 | computation | Reference Data From Materials Project: {formula:CaTi4(CuO4)3,spaceGroup:Im3,id:mp-22592} |
| RD_135016079961_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Pmnb,id:mp-866836} |
| RD_135113124518_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:Pc,id:mp-626227} |
| RD_135653299056_000 | computation | Reference Data From Materials Project: {formula:Ca(Mo3S4)2,spaceGroup:R-3,id:mp-8530} |
| RD_136098750060_000 | computation | Reference Data From Materials Project: {formula:CaNiP2O7,spaceGroup:P-1,id:mp-19057} |
| RD_136768188209_000 | computation | Reference Data From Materials Project: {formula:Ca2Ga2O5,spaceGroup:I2cm,id:mp-16433} |
| RD_136988519177_000 | computation | Reference Data From Materials Project: {formula:CaPbI4,spaceGroup:Cmmm,id:mp-755056} |
| RD_137144016455_000 | computation | Reference Data From Materials Project: {formula:CaSO4,spaceGroup:Cmcm,id:mp-4406} |
| RD_137354240003_000 | computation | Reference Data From Materials Project: {formula:NaCa9Mn(PO4)7,spaceGroup:R3c,id:mp-19709} |
| RD_137768930569_000 | computation | CaO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_137994115322_000 | computation | Reference Data From Materials Project: {formula:Ca3Ge(ClO2)2,spaceGroup:Pcmn,id:mp-555273} |
| RD_138142091374_000 | computation | Reference Data From Materials Project: {formula:CaH2(SO4)2,spaceGroup:Pbca,id:mp-703574} |
| RD_138519196836_000 | computation | Reference Data From Materials Project: {formula:CaCuBi,spaceGroup:P6_3/mmc,id:mp-22941} |
| RD_139808344244_000 | computation | Reference Data From Materials Project: {formula:CaPbI6,spaceGroup:F2dd,id:mp-771814} |
| RD_139865566409_000 | computation | Reference Data From Materials Project: {formula:CaCdSi,spaceGroup:F-43m,id:mp-962078} |
| RD_140131552869_000 | computation | Reference Data From Materials Project: {formula:CaZnAsHO5,spaceGroup:P2_12_12_1,id:mp-24018} |
| RD_140161222384_000 | computation | Reference Data From Materials Project: {formula:Ca11N8,spaceGroup:P4_2/mnm,id:mp-680640} |
| RD_140310411117_000 | computation | Reference Data From Materials Project: {formula:CaCdGe,spaceGroup:P-62m,id:mp-16258} |
| RD_140391386948_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_140422108287_000 | computation | Reference Data From Materials Project: {formula:Ca5P3ClO12,spaceGroup:P6_3,id:mp-39460} |
| RD_140424444667_000 | computation | Reference Data From Materials Project: {formula:CaGe2O5,spaceGroup:Pmcb,id:mp-4279} |
| RD_140516367883_000 | computation | Reference Data From Materials Project: {formula:Ca2Zn2CuP3,spaceGroup:P6_3/mmc,id:mp-571306} |
| RD_140736096465_000 | computation | Reference Data From Materials Project: {formula:Ca2Ti6N2O11,spaceGroup:P1,id:mp-756444} |
| RD_141189018992_000 | computation | Reference Data From Materials Project: {formula:Ca4Mg3H14,spaceGroup:P-62m,id:mp-643070} |
| RD_141730455119_000 | computation | Reference Data From Materials Project: {formula:CaSn2S5,spaceGroup:P2_1/c,id:mp-866506} |
| RD_142005552026_000 | computation | Reference Data From Materials Project: {formula:LiCa4(BN2)3,spaceGroup:Im-3m,id:mp-6799} |
| RD_142056273966_000 | computation | CaCd 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_142056824391_000 | computation | Reference Data From Materials Project: {formula:Ca(HO)2,spaceGroup:P-3m1,id:mp-23879} |
| RD_142367313293_000 | computation | Reference Data From Materials Project: {formula:CaAlBO4,spaceGroup:Ccc2,id:mp-559759} |
| RD_142434989454_000 | computation | Reference Data From Materials Project: {formula:CaMgGe,spaceGroup:Pmnb,id:mp-15641} |
| RD_142883670462_000 | computation | Reference Data From Materials Project: {formula:Ca3SiO5,spaceGroup:R3m,id:mp-27917} |
| RD_143953484864_000 | computation | Reference Data From Materials Project: {formula:CaZn2(PO)2,spaceGroup:P-3m1,id:mp-634817} |
| RD_144946406354_000 | computation | Reference Data From Materials Project: {formula:CaReH4ClO6,spaceGroup:Cmcm,id:mp-866312} |
| RD_145336134701_000 | computation | Reference Data From Materials Project: {formula:Ca3Be2P4(HO2)10,spaceGroup:P-1,id:mp-707838} |
| RD_147037800044_000 | computation | CaO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_147071443029_000 | computation | Reference Data From Materials Project: {formula:Ca11InSb9,spaceGroup:Iba2,id:mp-29722} |
| RD_147221160289_000 | computation | Reference Data From Materials Project: {formula:Ca5Ta4O15,spaceGroup:P-3c1,id:mp-769610} |
| RD_148257842464_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:Pbcn,id:mp-754885} |
| RD_148404442303_000 | computation | Reference Data From Materials Project: {formula:CaTiSiO5,spaceGroup:P2_1/c,id:mp-6109} |
| RD_148404994179_000 | computation | Reference Data From Materials Project: {formula:KCa2P4H9O17,spaceGroup:P2_1/c,id:mp-706303} |
| RD_148675519901_000 | computation | Reference Data From Materials Project: {formula:CaInCu4,spaceGroup:F-43m,id:mp-570769} |
| RD_149197593689_000 | computation | Reference Data From Materials Project: {formula:CaCdO2,spaceGroup:P4/mmm,id:mp-753287} |
| RD_149290407708_000 | computation | Reference Data From Materials Project: {formula:CaNdCd2,spaceGroup:Fm-3m,id:mp-867224} |
| RD_149310975868_000 | computation | Reference Data From Materials Project: {formula:Ca2CoW,spaceGroup:F-43m,id:mp-631696} |
| RD_149353628325_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P2_1/c,id:mp-866941} |
| RD_149539456861_000 | computation | Reference Data From Materials Project: {formula:Ca2CeO4,spaceGroup:Pbca,id:mp-770977} |
| RD_150058335181_000 | computation | Reference Data From Materials Project: {formula:BaCaCo4O7,spaceGroup:Pc2_1n,id:mp-604812} |
| RD_150283207975_000 | computation | Reference Data From Materials Project: {formula:Ca3Zr2O7,spaceGroup:Ccmm,id:mp-756052} |
| RD_151222229172_000 | computation | Reference Data From Materials Project: {formula:Ca7NbSi4O17F,spaceGroup:Pc,id:mp-542863} |
| RD_151420957852_000 | computation | Reference Data From Materials Project: {formula:BaCaV2O7,spaceGroup:Pmcn,id:mp-19484} |
| RD_151478382463_000 | computation | CaZn in AFLOW crystal prototype A3B_oC16_63_cf_c (metal-boride; B1Re3, ICSD #43662). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_151746151318_000 | computation | Reference Data From Materials Project: {formula:KCa(PO3)3,spaceGroup:P-6c2,id:mp-11625} |
| RD_152232742720_000 | computation | Reference Data From Materials Project: {formula:Ca2P2O7,spaceGroup:P4_1,id:mp-3531} |
| RD_152374060823_000 | computation | Reference Data From Materials Project: {formula:Ba3CaRu2O9,spaceGroup:P-3m1,id:mp-12832} |
| RD_152510501891_000 | computation | Reference Data From Materials Project: {formula:PmCaCd2,spaceGroup:Fm-3m,id:mp-862881} |
| RD_153394401620_000 | computation | Reference Data From Materials Project: {formula:Ba2CaP4(H3O8)2,spaceGroup:P2_1/c,id:mp-758007} |
| RD_153453661799_000 | computation | Reference Data From Materials Project: {formula:CaBiClO2,spaceGroup:P2_1/m,id:mp-553025} |
| RD_153545142754_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P6_3/mmc,id:mp-866833} |
| RD_153789990642_000 | computation | Reference Data From Materials Project: {formula:CaCeHg2,spaceGroup:Fm-3m,id:mp-866040} |
| RD_153990894820_000 | computation | Reference Data From Materials Project: {formula:Ca5Mn8O13,spaceGroup:R3m,id:mp-767043} |
| RD_154077595809_000 | computation | Reference Data From Materials Project: {formula:Ca4Si2O7F2,spaceGroup:P2_1/c,id:mp-560163} |
| RD_154314649663_000 | computation | Reference Data From Materials Project: {formula:CaFe(SiO3)2,spaceGroup:C2/c,id:mp-18890} |
| RD_154369583928_000 | computation | Reference Data From Materials Project: {formula:Ca(AsO3)2,spaceGroup:P-31m,id:mp-4555} |
| RD_155289590364_000 | computation | Reference Data From Materials Project: {formula:Ca14La6Mg3Ti17O60,spaceGroup:P1,id:mp-695227} |
| RD_155295322636_000 | computation | Reference Data From Materials Project: {formula:CaGeO3,spaceGroup:C2/c,id:mp-776074} |
| RD_155329399581_000 | computation | Reference Data From Materials Project: {formula:BaCaSi,spaceGroup:Pmnb,id:mp-16253} |
| RD_155465484326_000 | computation | Reference Data From Materials Project: {formula:Ca3AlSb3,spaceGroup:Pmnb,id:mp-18300} |
| RD_155591585001_000 | computation | Reference Data From Materials Project: {formula:Ca2BN2F,spaceGroup:Pmnb,id:mp-10233} |
| RD_155630008215_000 | computation | Reference Data From Materials Project: {formula:Sr2CaTeO6,spaceGroup:P2_1/c,id:mp-11982} |
| RD_156318878931_000 | computation | Reference Data From Materials Project: {formula:Ca12Be17O29,spaceGroup:F-43m,id:mp-27407} |
| RD_156337697506_000 | computation | CaH in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-oxide; O2Pr1, ICSD #380398). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_156470814388_000 | computation | Reference Data From Materials Project: {formula:CaIrO3,spaceGroup:Cmcm,id:mp-4243} |
| RD_156551927677_000 | computation | Reference Data From Materials Project: {formula:CaNiBP2H3O10,spaceGroup:C2/c,id:mp-25716} |
| RD_156775394955_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P321,id:mp-766313} |
| RD_157456026878_000 | computation | Reference Data From Materials Project: {formula:CaNdCd2,spaceGroup:Fm-3m,id:mp-867224} |
| RD_158318895794_000 | computation | Reference Data From Materials Project: {formula:Sr3CaI8,spaceGroup:Cm,id:mp-754610} |
| RD_158513209264_000 | computation | Reference Data From Materials Project: {formula:Ca2SnHg,spaceGroup:Fm-3m,id:mp-866229} |
| RD_160038934662_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:C2/c,id:mp-755020} |
| RD_160322462347_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:P2_1/c,id:mp-758006} |
| RD_160611877610_000 | computation | Reference Data From Materials Project: {formula:NaCa9TaTi9O30,spaceGroup:Pm,id:mp-677027} |
| RD_160677505128_000 | computation | Reference Data From Materials Project: {formula:Ca3(PO4)2,spaceGroup:R-3m,id:mp-3487} |
| RD_160878721971_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:I4/mmm,id:mp-2482} |
| RD_160939808670_000 | computation | Reference Data From Materials Project: {formula:Ca2AsI,spaceGroup:R-3m,id:mp-28554} |
| RD_160951537398_000 | computation | Reference Data From Materials Project: {formula:CaNi2,spaceGroup:Fd-3m,id:mp-2295} |
| RD_161488696041_000 | computation | Reference Data From Materials Project: {formula:CaSi,spaceGroup:Cmcm,id:mp-1563} |
| RD_161675215425_000 | computation | Reference Data From Materials Project: {formula:Ca14Si19,spaceGroup:R-3c,id:mp-29013} |
| RD_162020489168_000 | computation | Reference Data From Materials Project: {formula:Ca2PrO4,spaceGroup:Pbam,id:mp-755624} |
| RD_162029389622_000 | computation | Reference Data From Materials Project: {formula:Ca5(GaSb3)2,spaceGroup:Pmcb,id:mp-17985} |
| RD_162515914680_000 | computation | Reference Data From Materials Project: {formula:CaAlSiO4F,spaceGroup:C2/c,id:mp-6873} |
| RD_162520934500_000 | computation | Reference Data From Materials Project: {formula:Sr2CaMoO6,spaceGroup:Pmnm,id:mp-19100} |
| RD_162585374470_000 | computation | Reference Data From Materials Project: {formula:Ca3(GaPd)2,spaceGroup:Pbcm,id:mp-31480} |
| RD_163888650189_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Pm-3m,id:mp-10683} |
| RD_164391446673_000 | computation | Reference Data From Materials Project: {formula:CaCl2,spaceGroup:Pmnn,id:mp-23214} |
| RD_164403569989_000 | computation | Reference Data From Materials Project: {formula:Ca3(GaPt)2,spaceGroup:Pbcm,id:mp-31479} |
| RD_168029520126_000 | computation | Reference Data From Materials Project: {formula:Ca2Sb2O7,spaceGroup:Imma,id:mp-16280} |
| RD_168316919108_000 | computation | Reference Data From Materials Project: {formula:CaHfZn,spaceGroup:F-43m,id:mp-631515} |
| RD_168352954529_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2(GeO4)3,spaceGroup:Ia-3d,id:mp-640879} |
| RD_169009830203_000 | computation | Reference Data From Materials Project: {formula:Ba2CaMoO6,spaceGroup:Fm-3m,id:mp-19403} |
| RD_169760583063_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2Si(HO4)2,spaceGroup:Cc2e,id:mp-686748} |
| RD_169875384146_000 | computation | Reference Data From Materials Project: {formula:Ca7(B7Rh10)2,spaceGroup:Fmmm,id:mp-568511} |
| RD_170696777567_000 | computation | Reference Data From Materials Project: {formula:LiCaSi2,spaceGroup:Pmnb,id:mp-13916} |
| RD_170867000730_000 | computation | Reference Data From Materials Project: {formula:Li4CaNiO4,spaceGroup:Pbca,id:mp-777140} |
| RD_171041944140_000 | computation | Reference Data From Materials Project: {formula:CaIr2,spaceGroup:Fd-3m,id:mp-570436} |
| RD_172261855122_000 | computation | Reference Data From Materials Project: {formula:Ca7Ge,spaceGroup:Fm-3m,id:mp-10008} |
| RD_172542377179_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:P-1,id:mp-4428} |
| RD_172548833067_000 | computation | Reference Data From Materials Project: {formula:Na3Ca7Ti7Nb3O30,spaceGroup:Pm,id:mp-695506} |
| RD_172560453074_000 | computation | Reference Data From Materials Project: {formula:Ca2PClO4,spaceGroup:Pbcm,id:mp-554081} |
| RD_172616410081_000 | computation | Reference Data From Materials Project: {formula:Ca(AuO2)2,spaceGroup:I4_1/a,id:mp-2898} |
| RD_172900252264_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:Pmnb,id:mp-4626} |
| RD_172956708715_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2O5,spaceGroup:I2cm,id:mp-10444} |
| RD_173035708616_000 | computation | Reference Data From Materials Project: {formula:CsCaCO3F,spaceGroup:P-62m,id:mp-862701} |
| RD_173831096023_000 | computation | Reference Data From Materials Project: {formula:Ca(Fe2O3)2,spaceGroup:Cmcm,id:mp-31851} |
| RD_173968107410_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:P2_1/c,id:mp-556942} |
| RD_174064771484_000 | computation | Reference Data From Materials Project: {formula:CaMgSi,spaceGroup:Pmnb,id:mp-5473} |
| RD_174074189153_000 | computation | Reference Data From Materials Project: {formula:CaMgGeO4,spaceGroup:Pcmn,id:mp-558362} |
| RD_174330949143_000 | computation | Reference Data From Materials Project: {formula:CaLaCd2,spaceGroup:Fm-3m,id:mp-866000} |
| RD_175644623684_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:P4/mbm,id:mp-3382} |
| RD_175936710910_000 | computation | Reference Data From Materials Project: {formula:CaZrS3,spaceGroup:Pbnm,id:mp-7781} |
| RD_176426250473_000 | computation | Reference Data From Materials Project: {formula:CaNiO3,spaceGroup:P6_3mc,id:mp-770252} |
| RD_176827417267_000 | computation | Reference Data From Materials Project: {formula:CaZnSn,spaceGroup:P6_3mc,id:mp-31160} |
| RD_177315188050_000 | computation | Reference Data From Materials Project: {formula:Ca2B3(HO)13,spaceGroup:P-1,id:mp-699451} |
| RD_177399373353_000 | computation | Reference Data From Materials Project: {formula:KCa9Mg(PO4)7,spaceGroup:R3c,id:mp-9468} |
| RD_177461552228_000 | computation | Reference Data From Materials Project: {formula:CaThRh2,spaceGroup:Fm-3m,id:mp-866282} |
| RD_178169851138_000 | computation | Reference Data From Materials Project: {formula:Ca2AsAu,spaceGroup:Fm-3m,id:mp-867113} |