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_511900669112_000 | computation | Reference Data From Materials Project: {formula:ZnCN2,spaceGroup:I-42d,id:mp-29826} |
| RD_512001288714_000 | computation | Reference Data From Materials Project: {formula:MgNi3C,spaceGroup:Pm-3m,id:mp-10700} |
| RD_512037500349_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_512390027072_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P6_3/mmc,id:mp-15798} |
| RD_512552335673_000 | computation | Reference Data From Materials Project: {formula:VH16C4(NO4)3,spaceGroup:P2_12_12_1,id:mp-743919} |
| RD_512677735341_000 | computation | Reference Data From Materials Project: {formula:BPH9C2,spaceGroup:P2_1/c,id:mp-758984} |
| RD_512701905141_000 | computation | Reference Data From Materials Project: {formula:TbNi2B2C,spaceGroup:I4/mmm,id:mp-6092} |
| RD_512987327097_000 | computation | Reference Data From Materials Project: {formula:RuH2C8S3N(ClO)3,spaceGroup:Pn2_1a,id:mp-711343} |
| RD_513168628927_000 | computation | Reference Data From Materials Project: {formula:GaMo4CS8,spaceGroup:F-43m,id:mp-15862} |
| RD_513700285799_000 | computation | CO in AFLOW crystal prototype AB2_oP24_19_2a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_513949779487_000 | computation | Reference Data From Materials Project: {formula:MgH6(CO3)2,spaceGroup:P2_1/c,id:mp-542785} |
| RD_514124677703_000 | computation | Reference Data From Materials Project: {formula:Sb3P2H6C2NO9,spaceGroup:P-1,id:mp-698522} |
| RD_514264043296_000 | computation | Reference Data From Materials Project: {formula:TeH21C7(NCl2)3,spaceGroup:P2_1/c,id:mp-600198} |
| RD_514514194528_000 | computation | Reference Data From Materials Project: {formula:Nb2C,spaceGroup:P-3m1,id:mp-2318} |
| RD_514684190264_000 | computation | Reference Data From Materials Project: {formula:Sc2C3,spaceGroup:I-43d,id:mp-16296} |
| RD_514796662412_000 | computation | Reference Data From Materials Project: {formula:Fe3H6C6(N3Cl4)2,spaceGroup:P-3,id:mp-634187} |
| RD_515089940703_000 | computation | Reference Data From Materials Project: {formula:CF4,spaceGroup:C2/c,id:mp-1167} |
| RD_515247403540_000 | computation | Reference Data From Materials Project: {formula:Ti2C,spaceGroup:Fd-3m,id:mp-10721} |
| RD_515698665052_000 | computation | Reference Data From Materials Project: {formula:U(WC)4,spaceGroup:P4/m,id:mp-672676} |
| RD_515846928826_000 | computation | Reference Data From Materials Project: {formula:CS3N4,spaceGroup:P2_1/c,id:mp-28390} |
| RD_515924981501_000 | computation | Reference Data From Materials Project: {formula:H3CSN2,spaceGroup:C2/c,id:mp-706559} |
| RD_516743936258_000 | computation | Reference Data From Materials Project: {formula:Tb2C3,spaceGroup:I-43d,id:mp-7024} |
| RD_516807078700_000 | computation | Reference Data From Materials Project: {formula:Na2CrCSO7,spaceGroup:P2_1/m,id:mp-773178} |
| RD_516862793621_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:P-43m,id:mp-546202} |
| RD_517368067338_000 | computation | Reference Data From Materials Project: {formula:FeH12C2N2F5,spaceGroup:Pmnb,id:mp-565741} |
| RD_517413301037_000 | computation | Reference Data From Materials Project: {formula:SnH2C4O3,spaceGroup:P2_1/c,id:mp-698310} |
| RD_517595273900_000 | computation | Reference Data From Materials Project: {formula:Na4Sb2C4SO16,spaceGroup:F222,id:mp-776293} |
| RD_517736094565_000 | computation | Reference Data From Materials Project: {formula:Y4C7,spaceGroup:P2_1/c,id:mp-9530} |
| RD_517919617500_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-776052} |
| RD_517986965343_000 | computation | Reference Data From Materials Project: {formula:Mg3ZnC,spaceGroup:Pm-3m,id:mp-10185} |
| RD_518212937125_000 | computation | Reference Data From Materials Project: {formula:W9C4,spaceGroup:R32,id:mp-684989} |
| RD_518493766473_000 | computation | Reference Data From Materials Project: {formula:NaMnAsCO7,spaceGroup:P2_1,id:mp-770900} |
| RD_518602229700_000 | computation | Reference Data From Materials Project: {formula:H5CSN2Cl,spaceGroup:P4_12_12,id:mp-560045} |
| RD_518636826976_000 | computation | Reference Data From Materials Project: {formula:MgCN2,spaceGroup:R-3m,id:mp-9166} |
| RD_518679331907_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P-43m,id:mp-546320} |
| RD_518814248275_000 | computation | Reference Data From Materials Project: {formula:LiBH15C5NO3,spaceGroup:P2_1/c,id:mp-556018} |
| RD_518880518367_000 | computation | Reference Data From Materials Project: {formula:TmCoC,spaceGroup:P4_2/mmc,id:mp-19754} |
| RD_518918743934_000 | computation | Reference Data From Materials Project: {formula:Na3CrAsCO7,spaceGroup:P2_1/m,id:mp-771454} |
| RD_519180893043_000 | computation | Reference Data From Materials Project: {formula:Zr2SnC,spaceGroup:P6_3/mmc,id:mp-4613} |
| RD_519375560930_000 | computation | Reference Data From Materials Project: {formula:Li6MnCoP2(CO7)2,spaceGroup:Pm,id:mp-767318} |
| RD_519669743540_000 | computation | Reference Data From Materials Project: {formula:K4MoC5N6O,spaceGroup:Pbca,id:mp-705070} |
| RD_519797640619_000 | computation | CNb in AFLOW crystal prototype AB2_hP3_164_a_d (omega Phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_519862909203_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:Fd-3m,id:mp-563} |
| RD_520882190987_000 | computation | Reference Data From Materials Project: {formula:V2CN,spaceGroup:I4_1/amd,id:mp-676416} |
| RD_520984475908_000 | computation | Reference Data From Materials Project: {formula:Y(BC)2,spaceGroup:P4_2/mmc,id:mp-15955} |
| RD_521148586454_000 | computation | Reference Data From Materials Project: {formula:NbH12C4NO13,spaceGroup:P2_1/m,id:mp-600238} |
| RD_521645279301_000 | computation | Reference Data From Materials Project: {formula:NaNiCSO7,spaceGroup:P2_1,id:mp-865133} |
| RD_521818530911_000 | computation | Reference Data From Materials Project: {formula:Ge2C2(SF2)3,spaceGroup:Fd-3m,id:mp-541145} |
| RD_521884383417_000 | computation | Reference Data From Materials Project: {formula:Pr2CBr,spaceGroup:P6_3/mmc,id:mp-568066} |
| RD_521897122290_000 | computation | Reference Data From Materials Project: {formula:H3Ru3Rh(CO)12,spaceGroup:P-1,id:mp-731160} |
| RD_522305719019_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-771499} |
| RD_522722825500_000 | computation | Reference Data From Materials Project: {formula:TiC,spaceGroup:Fm-3m,id:mp-631} |
| RD_522834863618_000 | computation | CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_523127489799_000 | computation | Reference Data From Materials Project: {formula:CaH2CClO3,spaceGroup:C2/m,id:mp-644418} |
| RD_523213127558_000 | computation | Reference Data From Materials Project: {formula:Fe6W6C,spaceGroup:Fd-3m,id:mp-624243} |
| RD_523308871697_000 | computation | Reference Data From Materials Project: {formula:SmC10,spaceGroup:Im3,id:mp-17420} |
| RD_523521940870_000 | computation | Reference Data From Materials Project: {formula:Ti3SiC2,spaceGroup:P6_3/mmc,id:mp-5659} |
| RD_523755469475_000 | computation | Reference Data From Materials Project: {formula:K2TiPCO7,spaceGroup:P2_1/m,id:mp-755542} |
| RD_524254933991_000 | computation | Reference Data From Materials Project: {formula:As(CN)3,spaceGroup:C2,id:mp-608317} |
| RD_524415720235_000 | computation | Reference Data From Materials Project: {formula:Li5V(CO3)4,spaceGroup:P2_1/c,id:mp-766652} |
| RD_524665986989_000 | computation | Reference Data From Materials Project: {formula:Na3BiAsCO7,spaceGroup:P2_1/m,id:mp-754871} |
| RD_524821396415_000 | computation | Reference Data From Materials Project: {formula:Fe2C2O7,spaceGroup:P2_1/c,id:mp-763596} |
| RD_524988266375_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770064} |
| RD_525057611829_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_525294633933_000 | computation | Reference Data From Materials Project: {formula:Fe2C,spaceGroup:P6/mmm,id:mp-568503} |
| RD_525337062761_000 | computation | Reference Data From Materials Project: {formula:CuH11C4(NO5)2,spaceGroup:P-1,id:mp-698276} |
| RD_525563345839_000 | computation | Reference Data From Materials Project: {formula:LiB(CO2)4,spaceGroup:Pnma,id:mp-556165} |
| RD_525824337249_000 | computation | Reference Data From Materials Project: {formula:CuH10C2(NO)8,spaceGroup:P2_1/c,id:mp-561081} |
| RD_526047814823_000 | computation | Reference Data From Materials Project: {formula:FeSb2WC8Se2(O2F3)4,spaceGroup:P2_1/c,id:mp-651106} |
| RD_526309953163_000 | computation | Reference Data From Materials Project: {formula:K2WC2O9,spaceGroup:P2_1/c,id:mp-566302} |
| RD_526405425892_000 | computation | Reference Data From Materials Project: {formula:Na2PdC2,spaceGroup:P-3m1,id:mp-4823} |
| RD_526527016971_000 | computation | Reference Data From Materials Project: {formula:CeH3(CO2)3,spaceGroup:R3m,id:mp-642731} |
| RD_526989126414_000 | computation | Reference Data From Materials Project: {formula:Na2CO3,spaceGroup:P6_3/mmc,id:mp-20495} |
| RD_527248551692_000 | computation | Reference Data From Materials Project: {formula:Na6Mg2C4SO16,spaceGroup:Fd-3m,id:mp-540866} |
| RD_527320182856_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2P(CO4)4,spaceGroup:Fd3,id:mp-771904} |
| RD_527322228437_000 | computation | CNb in AFLOW crystal prototype AB_hP4_194_c_a (metal-nitride; Cd1N1, ICSD #185566). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_527669178570_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-773717} |
| RD_527905040922_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770237} |
| RD_528053425927_000 | computation | Reference Data From Materials Project: {formula:Fe3W3C,spaceGroup:Fd-3m,id:mp-20696} |
| RD_528079920936_000 | computation | Reference Data From Materials Project: {formula:VH4(CO3)2,spaceGroup:Pccb,id:mp-601574} |
| RD_528308029985_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_528493783864_000 | computation | Reference Data From Materials Project: {formula:Er2Mo2C3,spaceGroup:C2/m,id:mp-3776} |
| RD_528545205724_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_528566680558_000 | computation | Reference Data From Materials Project: {formula:InSi2As(H3C)8,spaceGroup:P-1,id:mp-568872} |
| RD_528633572091_000 | computation | Reference Data From Materials Project: {formula:Er3InC,spaceGroup:Pm-3m,id:mp-10275} |
| RD_528690928698_000 | computation | Reference Data From Materials Project: {formula:Fe3C9(SO5)2,spaceGroup:P-1,id:mp-654299} |
| RD_528700717788_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:P2_1/m,id:mp-34195} |
| RD_528988692859_000 | computation | Reference Data From Materials Project: {formula:Dy2Fe2Si2C,spaceGroup:C2/m,id:mp-11705} |
| RD_529591973823_000 | computation | Reference Data From Materials Project: {formula:AgBTe4C2(O3F10)2,spaceGroup:P-1,id:mp-557494} |
| RD_530206503381_000 | computation | Reference Data From Materials Project: {formula:Li3V2(CO5)2,spaceGroup:Pb2_1m,id:mp-763565} |
| RD_530585063926_000 | computation | Reference Data From Materials Project: {formula:Pr2CBr,spaceGroup:P6_3/mmc,id:mp-568066} |
| RD_530676033121_000 | computation | Reference Data From Materials Project: {formula:Zr4(AlC2)3,spaceGroup:P6_3/mmc,id:mp-569326} |
| RD_531554428341_000 | computation | Reference Data From Materials Project: {formula:Si2CN4,spaceGroup:Cc2e,id:mp-30161} |
| RD_531958498467_000 | computation | Reference Data From Materials Project: {formula:RbC2I3N2,spaceGroup:Pnmm,id:mp-580962} |
| RD_531962143886_000 | computation | Reference Data From Materials Project: {formula:ZrH16C5N2O3F4,spaceGroup:C2ce,id:mp-738726} |
| RD_532063345332_000 | computation | Reference Data From Materials Project: {formula:LiVSiCO7,spaceGroup:P2_1,id:mp-773183} |
| RD_532109656954_000 | computation | Reference Data From Materials Project: {formula:Ru4C12N2O13,spaceGroup:P-1,id:mp-707955} |
| RD_532156965596_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-771383} |
| RD_532227463794_000 | computation | Reference Data From Materials Project: {formula:KMnAg3(CN)6,spaceGroup:P312,id:mp-571384} |
| RD_532250110746_000 | computation | Reference Data From Materials Project: {formula:TlC,spaceGroup:Fm-3m,id:mp-567465} |
| RD_532516693155_000 | computation | Reference Data From Materials Project: {formula:ZnH4(CO3)2,spaceGroup:C2/c,id:mp-24714} |
| RD_532563414166_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-868618} |
| RD_532912242354_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2C4SO16,spaceGroup:Fd3,id:mp-25759} |
| RD_532948336372_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-569304} |
| RD_532968123219_000 | computation | Reference Data From Materials Project: {formula:Mo3H8C4SN2Cl6O7,spaceGroup:P2_1/c,id:mp-744073} |
| RD_533199492881_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-48} |
| RD_533521882843_000 | computation | Reference Data From Materials Project: {formula:Th6CBr14,spaceGroup:Cmce,id:mp-28168} |
| RD_533648728563_000 | computation | Reference Data From Materials Project: {formula:Na6Co2C4SO16,spaceGroup:Fd3,id:mp-780164} |
| RD_533770477526_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769529} |
| RD_534127600156_000 | computation | Reference Data From Materials Project: {formula:ZnH8C4(N4Cl)2,spaceGroup:P2_1/c,id:mp-600171} |
| RD_534262109671_000 | computation | Reference Data From Materials Project: {formula:GdCBr,spaceGroup:C2/m,id:mp-567572} |
| RD_534591497762_000 | computation | Reference Data From Materials Project: {formula:K6Be4C6O19,spaceGroup:R-3,id:mp-555866} |
| RD_535875937316_000 | computation | Reference Data From Materials Project: {formula:NaHCN2,spaceGroup:Pbcm,id:mp-634434} |
| RD_536744794461_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:Pc,id:mp-769493} |
| RD_537043931994_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767755} |
| RD_537185157892_000 | computation | Reference Data From Materials Project: {formula:CoH9(CN2)3,spaceGroup:R-3,id:mp-24037} |
| RD_537336789679_000 | computation | Reference Data From Materials Project: {formula:AlC3(NCl2)3,spaceGroup:P-1,id:mp-607454} |
| RD_537367091921_000 | computation | Reference Data From Materials Project: {formula:MnH(CO)4,spaceGroup:P-1,id:mp-745016} |
| RD_537439731967_000 | computation | Reference Data From Materials Project: {formula:H6CN4O3,spaceGroup:Cm,id:mp-643099} |
| RD_537446903085_000 | computation | Reference Data From Materials Project: {formula:BaNaCe2C4O12F,spaceGroup:P6_3/mmc,id:mp-542264} |
| RD_537725683403_000 | computation | Reference Data From Materials Project: {formula:Nb2CS2,spaceGroup:R-3m,id:mp-4384} |
| RD_538060674109_000 | computation | Reference Data From Materials Project: {formula:Y3GaC,spaceGroup:Pm-3m,id:mp-10601} |
| RD_538248470600_000 | computation | Reference Data From Materials Project: {formula:Tb2C3,spaceGroup:I-43d,id:mp-7024} |
| RD_538257436990_000 | computation | Reference Data From Materials Project: {formula:CoH4(CO3)2,spaceGroup:C2/c,id:mp-25492} |
| RD_538536583194_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_539134612705_000 | computation | Reference Data From Materials Project: {formula:Li6Fe2C4SO16,spaceGroup:Fd3,id:mp-770599} |
| RD_539203370391_000 | computation | Reference Data From Materials Project: {formula:YRh3C,spaceGroup:Pm-3m,id:mp-22120} |
| RD_539352144924_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:Cm,id:mp-550547} |
| RD_539499392159_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCr(CN)6,spaceGroup:P4/mnc,id:mp-570502} |
| RD_540565133935_000 | computation | Reference Data From Materials Project: {formula:ReC4IO4,spaceGroup:P2_1/c,id:mp-621953} |
| RD_540571522145_000 | computation | Reference Data From Materials Project: {formula:CeC,spaceGroup:Fm-3m,id:mp-22672} |
| RD_540720538076_000 | computation | Reference Data From Materials Project: {formula:Sc2CCl2,spaceGroup:P-3m1,id:mp-28479} |
| RD_540780715662_000 | computation | Reference Data From Materials Project: {formula:Na2VAsCO7,spaceGroup:P2_1/m,id:mp-771418} |
| RD_540818075894_000 | computation | Reference Data From Materials Project: {formula:Cu2H2CO5,spaceGroup:P2_1/c,id:mp-504588} |
| RD_540829333129_000 | computation | Reference Data From Materials Project: {formula:NaZrPCO7,spaceGroup:P2_1,id:mp-768152} |
| RD_541170417321_000 | computation | Reference Data From Materials Project: {formula:SiH10C2N4(OF3)2,spaceGroup:Pbca,id:mp-722686} |
| RD_541774191238_000 | computation | Reference Data From Materials Project: {formula:Li2TmPCO7,spaceGroup:P2_1/m,id:mp-768218} |
| RD_541855181852_000 | computation | Reference Data From Materials Project: {formula:Gd3AlC,spaceGroup:Pm-3m,id:mp-580539} |
| RD_541901556043_000 | computation | Reference Data From Materials Project: {formula:CrC,spaceGroup:Fm-3m,id:mp-579} |
| RD_541950683419_000 | computation | Reference Data From Materials Project: {formula:Na3CoPCO7,spaceGroup:P2_1/m,id:mp-770948} |
| RD_541956532145_000 | computation | Reference Data From Materials Project: {formula:Fe2MoC10(SeO5)2,spaceGroup:P-1,id:mp-624052} |
| RD_542776790037_000 | computation | Reference Data From Materials Project: {formula:SrMgUH24C3O23,spaceGroup:P2_1/m,id:mp-707710} |
| RD_543321405220_000 | computation | Reference Data From Materials Project: {formula:Y3PbC,spaceGroup:Pm-3m,id:mp-21017} |
| RD_543480372033_000 | computation | Reference Data From Materials Project: {formula:Cu2H10C6S3N4,spaceGroup:P2_1,id:mp-600236} |
| RD_543488239273_000 | computation | Reference Data From Materials Project: {formula:Y2C,spaceGroup:R-3m,id:mp-1334} |
| RD_543691496129_000 | computation | Reference Data From Materials Project: {formula:Ce12C6I17,spaceGroup:C2/c,id:mp-684020} |
| RD_543789625571_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_543925187476_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-570690} |
| RD_543981919715_000 | computation | Reference Data From Materials Project: {formula:Sc3InC,spaceGroup:Pm-3m,id:mp-8578} |
| RD_544165955964_000 | computation | Reference Data From Materials Project: {formula:AlCr2C,spaceGroup:P6_3/mmc,id:mp-9956} |
| RD_544204106106_000 | computation | Reference Data From Materials Project: {formula:Er5Si3C,spaceGroup:P-3m1,id:mp-652550} |
| RD_544234443214_000 | computation | Reference Data From Materials Project: {formula:Al4CO,spaceGroup:P1,id:mp-676414} |
| RD_544529526917_000 | computation | Reference Data From Materials Project: {formula:MnH12C2NCl3O2,spaceGroup:Cmce,id:mp-744831} |
| RD_545024922989_000 | computation | Reference Data From Materials Project: {formula:RbBiC4(SN)4,spaceGroup:P22_12_1,id:mp-647987} |
| RD_545041074161_000 | computation | Reference Data From Materials Project: {formula:Rb2PdC2,spaceGroup:P-3m1,id:mp-10918} |
| RD_545353929932_000 | computation | Reference Data From Materials Project: {formula:KCN,spaceGroup:Imm2,id:mp-35035} |
| RD_545448815475_000 | computation | Reference Data From Materials Project: {formula:VH12C2S2(O2F)6,spaceGroup:C2/m,id:mp-744032} |
| RD_545808383287_000 | computation | Reference Data From Materials Project: {formula:Os6C19O20,spaceGroup:Pbnm,id:mp-648157} |
| RD_545829854193_000 | computation | Reference Data From Materials Project: {formula:Co3C10O9,spaceGroup:P3_121,id:mp-647768} |
| RD_546073336003_000 | computation | Reference Data From Materials Project: {formula:Os4C13SO13,spaceGroup:P-1,id:mp-649945} |
| RD_546091133485_000 | computation | Reference Data From Materials Project: {formula:Ti3SiC2,spaceGroup:P6_3/mmc,id:mp-5659} |
| RD_546220147236_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC2,spaceGroup:P6_3/mmc,id:mp-3747} |
| RD_546527037940_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_546839851740_000 | computation | Reference Data From Materials Project: {formula:H20C3(N2O5)2,spaceGroup:Fmm2,id:mp-766262} |
| RD_547275029210_000 | computation | Reference Data From Materials Project: {formula:KBCF6,spaceGroup:P2_1/c,id:mp-559721} |
| RD_547292330823_000 | computation | Reference Data From Materials Project: {formula:Ga3P3H6C2NO13,spaceGroup:P2_1/c,id:mp-721128} |
| RD_547378753881_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_547665330456_000 | computation | Reference Data From Materials Project: {formula:CsCS(OF)3,spaceGroup:P2_1,id:mp-554592} |
| RD_547962736510_000 | computation | Reference Data From Materials Project: {formula:RbCuC2,spaceGroup:P4/mmm,id:mp-5841} |
| RD_548102963419_000 | computation | Reference Data From Materials Project: {formula:CsVH12(C2O7)2,spaceGroup:C2,id:mp-743986} |
| RD_548116206075_000 | computation | Reference Data From Materials Project: {formula:Mn3Mo3C,spaceGroup:Fd-3m,id:mp-15812} |
| RD_548456243612_000 | computation | Reference Data From Materials Project: {formula:KTiPCO7,spaceGroup:P2_1,id:mp-772844} |
| RD_548538129177_000 | computation | Reference Data From Materials Project: {formula:CuHCO4,spaceGroup:P6_3/m,id:mp-769935} |
| RD_548603434362_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P2_1,id:mp-635119} |
| RD_548935749893_000 | computation | Reference Data From Materials Project: {formula:AlPH8(CCl2)2,spaceGroup:P2_1/c,id:mp-569751} |
| RD_549453921726_000 | computation | Reference Data From Materials Project: {formula:Fe7C3,spaceGroup:Pnma,id:mp-21717} |
| RD_549527265100_000 | computation | Reference Data From Materials Project: {formula:ZnFeC5N6O,spaceGroup:R-3,id:mp-637295} |
| RD_549538131858_000 | computation | Reference Data From Materials Project: {formula:K2CO3,spaceGroup:C2/c,id:mp-554072} |
| RD_549545533687_000 | computation | Reference Data From Materials Project: {formula:Gd2CCl2,spaceGroup:P-3m1,id:mp-29394} |
| RD_549611188626_000 | computation | Reference Data From Materials Project: {formula:NaSiSbCO7,spaceGroup:P2_1,id:mp-772595} |
| RD_549744404937_000 | computation | Reference Data From Materials Project: {formula:EuNi2B2C,spaceGroup:I4/mmm,id:mp-21064} |
| RD_550306923464_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe(CN)6,spaceGroup:P-31m,id:mp-567650} |
| RD_550786319173_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:Pc,id:mp-770338} |
| RD_551040925786_000 | computation | Reference Data From Materials Project: {formula:Fe3WC14(SO7)2,spaceGroup:C2/m,id:mp-650029} |
| RD_551638697909_000 | computation | Reference Data From Materials Project: {formula:ErNi2B2C,spaceGroup:I4/mmm,id:mp-6098} |
| RD_551707426926_000 | computation | Reference Data From Materials Project: {formula:Sc2BC2,spaceGroup:I4/mmm,id:mp-10343} |
| RD_551811597870_000 | computation | Reference Data From Materials Project: {formula:KNa22C2S9ClO42,spaceGroup:P6_3/m,id:mp-23660} |
| RD_552050415337_000 | computation | Reference Data From Materials Project: {formula:Nd3InC,spaceGroup:Pm-3m,id:mp-606671} |
| RD_552547757071_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:R-3c,id:mp-3953} |
| RD_552591073936_000 | computation | Reference Data From Materials Project: {formula:KC8,spaceGroup:Fddd,id:mp-28930} |
| RD_552912727001_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H5C2NO10,spaceGroup:Cc,id:mp-723020} |
| RD_552963907105_000 | computation | Reference Data From Materials Project: {formula:NaSbCO2F3,spaceGroup:Cc,id:mp-554716} |
| RD_553427996197_000 | computation | Reference Data From Materials Project: {formula:TmCoC2,spaceGroup:C2mm,id:mp-13502} |
| RD_553855407379_000 | computation | Reference Data From Materials Project: {formula:NaC64,spaceGroup:P6_3/mmc,id:mp-571003} |
| RD_553868173658_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:Pn2n,id:mp-675324} |
| RD_553941905064_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1,id:mp-25561} |
| RD_554097002271_000 | computation | Reference Data From Materials Project: {formula:BaCuCO3F2,spaceGroup:Pbcm,id:mp-556030} |
| RD_554147988715_000 | computation | Reference Data From Materials Project: {formula:AgH8C4N8F,spaceGroup:P-1,id:mp-759408} |
| RD_554456037071_000 | computation | Reference Data From Materials Project: {formula:CuH8C2NCl3,spaceGroup:P-1,id:mp-698414} |
| RD_554486353954_000 | computation | Reference Data From Materials Project: {formula:La2C2Cl,spaceGroup:C2/c,id:mp-567694} |
| RD_554623230466_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P2_1/c,id:mp-767166} |
| RD_554734412781_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770146} |
| RD_554867706468_000 | computation | Reference Data From Materials Project: {formula:Na2PtC2,spaceGroup:P-3m1,id:mp-4366} |
| RD_554919417590_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Ia3,id:mp-24} |
| RD_555226265800_000 | computation | Reference Data From Materials Project: {formula:Pt3PbC,spaceGroup:Pm-3m,id:mp-20097} |
| RD_555309442051_000 | computation | Reference Data From Materials Project: {formula:LiH20C8BrO4,spaceGroup:C2/c,id:mp-738609} |
| RD_555406903951_000 | computation | Reference Data From Materials Project: {formula:Fe2P3C8N3(ClO2)4,spaceGroup:P2_1,id:mp-705041} |
| RD_555511497587_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_555884859221_000 | computation | Reference Data From Materials Project: {formula:YbNaCO3F2,spaceGroup:Pnma,id:mp-555433} |
| RD_555901624592_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (metal-carbide; C1Cr3, ICSD #617486). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_556615402116_000 | computation | Reference Data From Materials Project: {formula:CS2N,spaceGroup:P2_1/c,id:mp-30054} |
| RD_556839699780_000 | computation | Reference Data From Materials Project: {formula:KLiMnPCO7,spaceGroup:P2_1,id:mp-764256} |
| RD_556990595588_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-770672} |
| RD_557150743178_000 | computation | Reference Data From Materials Project: {formula:LiCrAsCO7,spaceGroup:P2_1,id:mp-770129} |
| RD_557202972521_000 | computation | Reference Data From Materials Project: {formula:PrPH5CO7,spaceGroup:P-1,id:mp-555094} |
| RD_557230083507_000 | computation | Reference Data From Materials Project: {formula:CSeN,spaceGroup:P2_12_12_1,id:mp-638137} |
| RD_557254925396_000 | computation | C in AFLOW crystal prototype A_oI120_71_lmn6o. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_557553168510_000 | computation | Reference Data From Materials Project: {formula:Ce3TlC,spaceGroup:Pm-3m,id:mp-21319} |
| RD_557613463202_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:Cm,id:mp-545541} |
| RD_557719718041_000 | computation | Reference Data From Materials Project: {formula:H2Ru6(CO)17,spaceGroup:P-1,id:mp-720808} |
| RD_557781214019_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:Fd2d,id:mp-778147} |
| RD_558434011774_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_558436522923_000 | computation | Reference Data From Materials Project: {formula:KFePCO7,spaceGroup:P2_1,id:mp-769579} |
| RD_558803520884_000 | computation | Reference Data From Materials Project: {formula:C2F,spaceGroup:R-3,id:mp-683965} |
| RD_558921750543_000 | computation | Reference Data From Materials Project: {formula:K3UH6C5SNO13,spaceGroup:P2_1/c,id:mp-605461} |
| RD_558961221751_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(CO3)2,spaceGroup:P1,id:mp-767744} |
| RD_559337737337_000 | computation | Reference Data From Materials Project: {formula:Ta3AlC2,spaceGroup:P6_3/mmc,id:mp-569568} |
| RD_559425417712_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P1,id:mp-769469} |
| RD_559881936319_000 | computation | Reference Data From Materials Project: {formula:Tl3CO3F,spaceGroup:P2_1/m,id:mp-555013} |
| RD_560081431888_000 | computation | Reference Data From Materials Project: {formula:CdHg4C6S6(Br2N3)2,spaceGroup:F2mm,id:mp-557580} |
| RD_560159411208_000 | computation | Reference Data From Materials Project: {formula:Na2NiH6C4N4O3,spaceGroup:P-1,id:mp-744567} |
| RD_560365613367_000 | computation | Reference Data From Materials Project: {formula:Nb4Zn2C,spaceGroup:Fd-3m,id:mp-505525} |
| RD_560399544430_000 | computation | Reference Data From Materials Project: {formula:CrC,spaceGroup:Fm-3m,id:mp-579} |
| RD_560485119893_000 | computation | Reference Data From Materials Project: {formula:SiH8C2NClO,spaceGroup:P-1,id:mp-560249} |
| RD_560668308559_000 | computation | Reference Data From Materials Project: {formula:Li2SiSnCO7,spaceGroup:P2_1/m,id:mp-770647} |
| RD_561406779219_000 | computation | Reference Data From Materials Project: {formula:Cr2C13SN3(O2F)5,spaceGroup:P-1,id:mp-699555} |
| RD_561732823612_000 | computation | Reference Data From Materials Project: {formula:La3TlC,spaceGroup:Pm-3m,id:mp-7159} |
| RD_562017948309_000 | computation | Reference Data From Materials Project: {formula:ZnFe3C,spaceGroup:Pm-3m,id:mp-10266} |
| RD_562611390012_000 | computation | Reference Data From Materials Project: {formula:SiMo12H24C6N3O40,spaceGroup:R-3m,id:mp-744841} |
| RD_562834472738_000 | computation | Reference Data From Materials Project: {formula:Cs2MgFe(CN)6,spaceGroup:Fm-3m,id:mp-7331} |
| RD_563272278825_000 | computation | Reference Data From Materials Project: {formula:PH8C2SNO2,spaceGroup:P2_1/c,id:mp-561476} |
| RD_563316279289_000 | computation | Reference Data From Materials Project: {formula:CSNO2F3,spaceGroup:P2_1/c,id:mp-559873} |
| RD_563430404023_000 | computation | Reference Data From Materials Project: {formula:H12OsC4N(OF)3,spaceGroup:C2/c,id:mp-738695} |
| RD_563709567656_000 | computation | Reference Data From Materials Project: {formula:SnH20C6(NCl3)2,spaceGroup:Pa3,id:mp-570348} |
| RD_563922275826_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P1,id:mp-769490} |
| RD_564140771656_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_564166262316_000 | computation | Reference Data From Materials Project: {formula:HgH16C6(N2Cl)2,spaceGroup:C2/c,id:mp-736272} |
| RD_564222828043_000 | computation | Reference Data From Materials Project: {formula:H8C2NCl,spaceGroup:Ibam,id:mp-697721} |
| RD_564279056283_000 | computation | Reference Data From Materials Project: {formula:Y2C(NO)2,spaceGroup:P6_3/mmc,id:mp-558658} |
| RD_564378861801_000 | computation | Reference Data From Materials Project: {formula:HoRh3C,spaceGroup:Pm-3m,id:mp-22664} |
| RD_564397486124_000 | computation | Reference Data From Materials Project: {formula:K2CuPCO7,spaceGroup:P2_1/m,id:mp-754351} |
| RD_564651513165_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(CO3)4,spaceGroup:P1,id:mp-763378} |
| RD_564993790565_000 | computation | Reference Data From Materials Project: {formula:K2CO3,spaceGroup:P2_1/c,id:mp-3963} |
| RD_565351189610_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_565596765286_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2P(CO4)4,spaceGroup:Fddd,id:mp-779936} |
| RD_565769099742_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC10BrO10,spaceGroup:P2_1/c,id:mp-705194} |
| RD_565833088956_000 | computation | Reference Data From Materials Project: {formula:Ag2CO3,spaceGroup:P31c,id:mp-560717} |
| RD_565929049401_000 | computation | Reference Data From Materials Project: {formula:NaCSN,spaceGroup:Pmcn,id:mp-556012} |
| RD_566709307806_000 | computation | Reference Data From Materials Project: {formula:PuSi6H54(C6N)3,spaceGroup:P31c,id:mp-686427} |
| RD_566741652458_000 | computation | Reference Data From Materials Project: {formula:Ho4C7,spaceGroup:P2_1/c,id:mp-15177} |
| RD_567571246715_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_567933836763_000 | computation | Reference Data From Materials Project: {formula:SnH14C4(Br2N)2,spaceGroup:P2_1/c,id:mp-583589} |
| RD_568358907152_000 | computation | Reference Data From Materials Project: {formula:TlH12C4Br4N5,spaceGroup:P2_1/c,id:mp-568282} |
| RD_568866681835_000 | computation | Reference Data From Materials Project: {formula:GdRh3C,spaceGroup:Pm-3m,id:mp-20182} |
| RD_568950906232_000 | computation | Reference Data From Materials Project: {formula:LiVCO3F2,spaceGroup:Pmcn,id:mp-767837} |
| RD_569035285844_000 | computation | Reference Data From Materials Project: {formula:YbSi6H54(C6N)3,spaceGroup:P31c,id:mp-699393} |
| RD_569318354555_000 | computation | Reference Data From Materials Project: {formula:Er10Ru10C19,spaceGroup:Cm,id:mp-28472} |
| RD_569344144812_000 | computation | Reference Data From Materials Project: {formula:Na2PdC2,spaceGroup:P-3m1,id:mp-4823} |
| RD_569753347085_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_569901514715_000 | computation | Reference Data From Materials Project: {formula:Rb4Zr6CCl18,spaceGroup:C2/m,id:mp-862605} |
| RD_570179802474_000 | computation | Reference Data From Materials Project: {formula:H14C4NF3,spaceGroup:Pbca,id:mp-601774} |
| RD_570277292427_000 | computation | Reference Data From Materials Project: {formula:Ba2LaC3O9F,spaceGroup:P2_1/m,id:mp-18111} |
| RD_570296069929_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:C2,id:mp-765104} |
| RD_570564205045_000 | computation | Reference Data From Materials Project: {formula:H8C3O2,spaceGroup:P2_1/c,id:mp-555128} |
| RD_570917666294_000 | computation | Reference Data From Materials Project: {formula:Nd2WC2,spaceGroup:P4_2/mnm,id:mp-569275} |
| RD_570991599781_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3803} |
| RD_571078375612_000 | computation | Reference Data From Materials Project: {formula:Y3TlC,spaceGroup:Pm-3m,id:mp-9960} |
| RD_571098214018_000 | computation | Reference Data From Materials Project: {formula:LiGePCO7,spaceGroup:P2_1,id:mp-768164} |
| RD_571204758961_000 | computation | Reference Data From Materials Project: {formula:Sc2AlC,spaceGroup:P6_3/mmc,id:mp-13070} |
| RD_571532393450_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-779778} |
| RD_571884855403_000 | computation | Reference Data From Materials Project: {formula:Na2CrPCO7,spaceGroup:P2_1/m,id:mp-769616} |
| RD_572055047300_000 | computation | Reference Data From Materials Project: {formula:NaH5CO4,spaceGroup:Cmce,id:mp-708984} |
| RD_572075132046_000 | computation | Reference Data From Materials Project: {formula:CaCeC2O6F,spaceGroup:C2/c,id:mp-662583} |
| RD_572733233172_000 | computation | Reference Data From Materials Project: {formula:FePH5CO8,spaceGroup:P2_1/c,id:mp-656859} |
| RD_573374011442_000 | computation | BC in AFLOW crystal prototype A4B_hR15_166_2h_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_573878612610_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_573914325338_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Cm,id:mp-549565} |
| RD_574332815067_000 | computation | Reference Data From Materials Project: {formula:LiFe2C2O7,spaceGroup:C2,id:mp-850494} |
| RD_574380155066_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-21313} |
| RD_575415778972_000 | computation | Reference Data From Materials Project: {formula:Pr10C4Br15,spaceGroup:P-1,id:mp-862839} |
| RD_575518660040_000 | computation | Reference Data From Materials Project: {formula:K3CaPCO7,spaceGroup:P2_1/m,id:mp-756968} |
| RD_576018905692_000 | computation | Reference Data From Materials Project: {formula:Ta3Al2CoC,spaceGroup:Fd-3m,id:mp-510486} |
| RD_576338006479_000 | computation | Reference Data From Materials Project: {formula:LaH6Au3C6(N2O)3,spaceGroup:P6_3/mcm,id:mp-542688} |
| RD_576345471878_000 | computation | Reference Data From Materials Project: {formula:NiCN2,spaceGroup:P6_3/mmc,id:mp-567262} |
| RD_576414089960_000 | computation | Reference Data From Materials Project: {formula:BaCa(CO3)2,spaceGroup:P321,id:mp-556458} |
| RD_576468690697_000 | computation | Reference Data From Materials Project: {formula:Cu3As4H18C8Br3(NO2)2,spaceGroup:C2/c,id:mp-542553} |
| RD_576514945715_000 | computation | Reference Data From Materials Project: {formula:H2Os5(CO)16,spaceGroup:Pmnb,id:mp-707849} |
| RD_576705823182_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-773524} |
| RD_576793853182_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C5,spaceGroup:P6_3/mmc,id:mp-571402} |
| RD_576896742430_000 | computation | Reference Data From Materials Project: {formula:SiH12C2(NF)6,spaceGroup:C2/m,id:mp-697253} |
| RD_576900933501_000 | computation | Reference Data From Materials Project: {formula:SiH9C3Cl,spaceGroup:P2_1/m,id:mp-867818} |
| RD_577105425887_000 | computation | Reference Data From Materials Project: {formula:VPH6C2N3O7,spaceGroup:P-1,id:mp-743915} |
| RD_577295906340_000 | computation | Reference Data From Materials Project: {formula:PH8C2NO2,spaceGroup:P2_1/c,id:mp-561521} |
| RD_577434040228_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_577460869684_000 | computation | Reference Data From Materials Project: {formula:AgSbC6N4(OF3)2,spaceGroup:C2/c,id:mp-640564} |
| RD_577763696356_000 | computation | Reference Data From Materials Project: {formula:Li6CrFeP2(CO7)2,spaceGroup:Pm,id:mp-767286} |
| RD_577764859070_000 | computation | Reference Data From Materials Project: {formula:H16C3NF7,spaceGroup:P6_3,id:mp-558970} |
| RD_578038704439_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(CO3)4,spaceGroup:P1,id:mp-762394} |
| RD_578302891168_000 | computation | Reference Data From Materials Project: {formula:LaBC,spaceGroup:P2_12_12_1,id:mp-568090} |
| RD_578351309861_000 | computation | Reference Data From Materials Project: {formula:Gd3PbC,spaceGroup:Pm-3m,id:mp-19958} |
| RD_578382675974_000 | computation | Reference Data From Materials Project: {formula:TeCF2,spaceGroup:P2_1,id:mp-28836} |
| RD_578383998433_000 | computation | Reference Data From Materials Project: {formula:Fe4C14O13,spaceGroup:P2_1/c,id:mp-706459} |
| RD_578577835387_000 | computation | Reference Data From Materials Project: {formula:Nb4Zn2C,spaceGroup:Fd-3m,id:mp-505525} |
| RD_578806247825_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P1,id:mp-769477} |
| RD_578875889671_000 | computation | Reference Data From Materials Project: {formula:NiH20(C4N5)2,spaceGroup:P2_1/c,id:mp-570535} |
| RD_578984366923_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-773735} |
| RD_579067148140_000 | computation | Reference Data From Materials Project: {formula:LiMn(CO3)2,spaceGroup:P2_1,id:mp-764944} |
| RD_579348212605_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(CO3)4,spaceGroup:P1,id:mp-764946} |
| RD_579349786894_000 | computation | Reference Data From Materials Project: {formula:Cd2Fe(CN)6,spaceGroup:P-31m,id:mp-570514} |
| RD_579493693127_000 | computation | Reference Data From Materials Project: {formula:Gd2CI,spaceGroup:P6_3/mmc,id:mp-28724} |
| RD_579518403049_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_580050769823_000 | computation | Reference Data From Materials Project: {formula:Yb15C19,spaceGroup:P4/mnc,id:mp-15371} |
| RD_580155144011_000 | computation | Reference Data From Materials Project: {formula:CoHCO3,spaceGroup:R-3,id:mp-600494} |
| RD_580320056918_000 | computation | Reference Data From Materials Project: {formula:YH3(CO2)3,spaceGroup:R3m,id:mp-23664} |
| RD_580375942506_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_580645438759_000 | computation | Reference Data From Materials Project: {formula:Pr4C2Cl5,spaceGroup:Immm,id:mp-570498} |
| RD_581047403470_000 | computation | Reference Data From Materials Project: {formula:HgH3CSO3,spaceGroup:C2/c,id:mp-738615} |
| RD_581213701928_000 | computation | Reference Data From Materials Project: {formula:Tm2C3,spaceGroup:I-43d,id:mp-9545} |
| RD_581527584956_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fd-3m,id:mp-66} |
| RD_581624279120_000 | computation | Reference Data From Materials Project: {formula:PuH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-505716} |
| RD_581907318510_000 | computation | Reference Data From Materials Project: {formula:Na4Ni2P(CO4)4,spaceGroup:Fddd,id:mp-779851} |
| RD_582287108614_000 | computation | Reference Data From Materials Project: {formula:Na5Cr2P(CO4)4,spaceGroup:Fd2d,id:mp-778332} |
| RD_582498521627_000 | computation | Reference Data From Materials Project: {formula:H9C2N11O8,spaceGroup:C2/c,id:mp-707917} |
| RD_582922011089_000 | computation | Reference Data From Materials Project: {formula:CsBC3NOF9,spaceGroup:P2_1/c,id:mp-555532} |
| RD_583296929749_000 | computation | Reference Data From Materials Project: {formula:H13C4NF2,spaceGroup:Pnmm,id:mp-554840} |
| RD_583393020789_000 | computation | Reference Data From Materials Project: {formula:BaSmC2O6F,spaceGroup:R-3m,id:mp-15073} |
| RD_583464654385_000 | computation | Reference Data From Materials Project: {formula:Cd(CN)2,spaceGroup:P-43m,id:mp-4077} |
| RD_583549546128_000 | computation | Reference Data From Materials Project: {formula:FePb2(CN)6,spaceGroup:P-3,id:mp-21239} |
| RD_583814645143_000 | computation | Reference Data From Materials Project: {formula:Rb6C5,spaceGroup:P-62m,id:mp-33056} |
| RD_584790199178_000 | computation | Reference Data From Materials Project: {formula:Nb2InC,spaceGroup:P6_3/mmc,id:mp-19835} |
| RD_584887110538_000 | computation | Reference Data From Materials Project: {formula:Ba4LiCu(CO5)2,spaceGroup:I-42m,id:mp-15472} |
| RD_585036134474_000 | computation | Reference Data From Materials Project: {formula:KAlH2CO5,spaceGroup:Cmcm,id:mp-644285} |
| RD_585656285097_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/c,id:mp-767866} |
| RD_585784164586_000 | computation | Reference Data From Materials Project: {formula:CuH8C4(NO3)2,spaceGroup:P2_1/c,id:mp-560533} |
| RD_585811297902_000 | computation | Reference Data From Materials Project: {formula:ScRh3C,spaceGroup:Pm-3m,id:mp-10712} |
| RD_586281334679_000 | computation | Reference Data From Materials Project: {formula:Li2CuH14C4(N3O4)2,spaceGroup:P2_1/c,id:mp-769075} |
| RD_586300074880_000 | computation | Reference Data From Materials Project: {formula:MnPH2(CO)4,spaceGroup:P2/c,id:mp-744458} |
| RD_586540069318_000 | computation | Reference Data From Materials Project: {formula:LiMn(CO3)2,spaceGroup:Cc,id:mp-763549} |
| RD_586671229410_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P2_1,id:mp-773529} |
| RD_586709298829_000 | computation | Reference Data From Materials Project: {formula:CdSi3PH27C9Br2,spaceGroup:P2_1/c,id:mp-604998} |
| RD_586714532998_000 | computation | Reference Data From Materials Project: {formula:ZnH8C2I2(N2O)2,spaceGroup:P2_1/c,id:mp-697957} |
| RD_586912479236_000 | computation | CSi in AFLOW crystal prototype AB_hR22_160_11a_11a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_587677282127_000 | computation | Reference Data From Materials Project: {formula:H2Os3(CO)10,spaceGroup:P-1,id:mp-600347} |
| RD_587774943500_000 | computation | Reference Data From Materials Project: {formula:Gd(C2N3)3,spaceGroup:Ccmm,id:mp-672360} |
| RD_587805167173_000 | computation | Reference Data From Materials Project: {formula:Na5LiNi2P2(CO7)2,spaceGroup:P1,id:mp-771060} |
| RD_588131556433_000 | computation | Reference Data From Materials Project: {formula:ZnH8C2(SN3)2,spaceGroup:P2_1/c,id:mp-696420} |
| RD_588396253669_000 | computation | CO in AFLOW crystal prototype AB2_oP6_58_a_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_588714334650_000 | computation | Reference Data From Materials Project: {formula:Dy3InC,spaceGroup:Pm-3m,id:mp-19881} |
| RD_588772194622_000 | computation | Reference Data From Materials Project: {formula:Na2CaPb3(CO3)5,spaceGroup:Cc,id:mp-697211} |
| RD_588905752998_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-774194} |
| RD_589225814388_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-6,id:mp-758997} |
| RD_589488277421_000 | computation | CPt 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_589492742090_000 | computation | Reference Data From Materials Project: {formula:LiAgC2,spaceGroup:P-6m2,id:mp-571454} |
| RD_589509844513_000 | computation | Reference Data From Materials Project: {formula:H2CO,spaceGroup:Pnca,id:mp-555711} |
| RD_589707106645_000 | computation | Reference Data From Materials Project: {formula:CSNO3,spaceGroup:C2/c,id:mp-554110} |
| RD_589820296227_000 | computation | Reference Data From Materials Project: {formula:Ce5C2Cl9,spaceGroup:P-1,id:mp-627409} |
| RD_590037819233_000 | computation | Reference Data From Materials Project: {formula:ErH9C5(NO4)2,spaceGroup:C2,id:mp-675944} |
| RD_590154181996_000 | computation | Reference Data From Materials Project: {formula:Na6Mg2C4SO16,spaceGroup:Fd3,id:mp-6892} |
| RD_590305665152_000 | computation | Reference Data From Materials Project: {formula:Na2H2CO4,spaceGroup:P2_1ab,id:mp-721312} |
| RD_590439328339_000 | computation | Reference Data From Materials Project: {formula:RbAu(CN)2,spaceGroup:C2/c,id:mp-568381} |
| RD_590877497957_000 | computation | Reference Data From Materials Project: {formula:TiH8C4NO10,spaceGroup:P6_422,id:mp-557562} |
| RD_591151913458_000 | computation | Reference Data From Materials Project: {formula:KYH4C4O9,spaceGroup:P1,id:mp-698263} |
| RD_591387964788_000 | computation | C in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_591536740214_000 | computation | CFe in AFLOW crystal prototype AB4_cP5_215_a_e (Fe4C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_591841982975_000 | computation | Reference Data From Materials Project: {formula:Ru3C10I2O9,spaceGroup:Pna2_1,id:mp-707821} |
| RD_592023885406_000 | computation | Reference Data From Materials Project: {formula:La15B14C19,spaceGroup:P2_1/c,id:mp-679949} |
| RD_592622691901_000 | computation | Reference Data From Materials Project: {formula:K2Zn(CN)4,spaceGroup:R-3c,id:mp-620569} |
| RD_592862614093_000 | computation | Reference Data From Materials Project: {formula:K3VC5N5O,spaceGroup:Pc2_1n,id:mp-705009} |
| RD_592948081609_000 | computation | Reference Data From Materials Project: {formula:CuH8CN5Cl3,spaceGroup:P2_1/c,id:mp-707852} |
| RD_593027018566_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/c,id:mp-767890} |
| RD_593165206935_000 | computation | Reference Data From Materials Project: {formula:LaH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540953} |
| RD_593202361810_000 | computation | Reference Data From Materials Project: {formula:Zr2CS,spaceGroup:P6_3/mmc,id:mp-5025} |
| RD_593521058609_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_593560716884_000 | computation | Reference Data From Materials Project: {formula:LiFeAsCO7,spaceGroup:P2_1,id:mp-770902} |
| RD_593670711476_000 | computation | Reference Data From Materials Project: {formula:K3SnPCO7,spaceGroup:P2_1/m,id:mp-754251} |
| RD_593938853343_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(CO3)4,spaceGroup:P1,id:mp-763408} |
| RD_594178822957_000 | computation | Reference Data From Materials Project: {formula:GaCoPH18C9NCl2O3,spaceGroup:P2_1/m,id:mp-605176} |
| RD_594194408208_000 | computation | Reference Data From Materials Project: {formula:Pu2C3,spaceGroup:I-43d,id:mp-19891} |
| RD_594456586165_000 | computation | Reference Data From Materials Project: {formula:CS2,spaceGroup:Cmce,id:mp-2232} |
| RD_594475736865_000 | computation | Reference Data From Materials Project: {formula:Hg2C(NCl)2,spaceGroup:P2_1/c,id:mp-568433} |
| RD_594726078826_000 | computation | Reference Data From Materials Project: {formula:Os6C17SO17,spaceGroup:Pn2_1a,id:mp-667389} |
| RD_595182239357_000 | computation | Reference Data From Materials Project: {formula:LiFeCSO7,spaceGroup:P2_1,id:mp-770901} |
| RD_595882953384_000 | computation | Reference Data From Materials Project: {formula:Er2C(NO)2,spaceGroup:P-3m1,id:mp-6574} |
| RD_595958157651_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_595974804411_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1,id:mp-767343} |
| RD_596329092354_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:Pm,id:mp-793783} |
| RD_596597092382_000 | computation | Reference Data From Materials Project: {formula:KLa5(CCl5)2,spaceGroup:P2_1/c,id:mp-571240} |
| RD_596613349648_000 | computation | Reference Data From Materials Project: {formula:La3C2Br3,spaceGroup:C222_1,id:mp-29994} |
| RD_597012591460_000 | computation | Reference Data From Materials Project: {formula:KCaCrH10C6O17,spaceGroup:P2_1/c,id:mp-735489} |
| RD_597337713960_000 | computation | Reference Data From Materials Project: {formula:Ho3AlC,spaceGroup:Pm-3m,id:mp-29677} |
| RD_597560983117_000 | computation | Reference Data From Materials Project: {formula:ReC2(IO)2,spaceGroup:R-3,id:mp-572674} |
| RD_597666861092_000 | computation | Reference Data From Materials Project: {formula:Li4V(CO3)4,spaceGroup:P1,id:mp-762975} |
| RD_597827378464_000 | computation | Reference Data From Materials Project: {formula:CsC8,spaceGroup:P6/mmm,id:mp-28861} |
| RD_597975203885_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2BrO6,spaceGroup:Fd-3m,id:mp-646116} |
| RD_598023419868_000 | computation | Reference Data From Materials Project: {formula:Mn2Os(CN)6,spaceGroup:P-31m,id:mp-570761} |
| RD_598034860233_000 | computation | Reference Data From Materials Project: {formula:MgH24C6N12(ClO6)2,spaceGroup:P2_1/c,id:mp-707907} |
| RD_598038472755_000 | computation | Reference Data From Materials Project: {formula:B4CCl6O,spaceGroup:R3m,id:mp-545479} |
| RD_598044242343_000 | computation | Reference Data From Materials Project: {formula:Ho2C(NO)2,spaceGroup:P-3m1,id:mp-20374} |
| RD_598050005259_000 | computation | Reference Data From Materials Project: {formula:Y3TlC,spaceGroup:Pm-3m,id:mp-9960} |
| RD_598257817261_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-570822} |
| RD_598556040956_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_598659501255_000 | computation | Reference Data From Materials Project: {formula:CuH8C2NCl3,spaceGroup:C2/c,id:mp-698413} |
| RD_598671635353_000 | computation | Reference Data From Materials Project: {formula:CuH20C2S3(NO)8,spaceGroup:P2_1/c,id:mp-696200} |
| RD_599021585190_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:P2_1/c,id:mp-760595} |
| RD_599436223776_000 | computation | Reference Data From Materials Project: {formula:ErCoC2,spaceGroup:C2mm,id:mp-13501} |
| RD_599538296974_000 | computation | Reference Data From Materials Project: {formula:Li2MnAsCO7,spaceGroup:P2_1/m,id:mp-771488} |
| RD_599628269161_000 | computation | Reference Data From Materials Project: {formula:P2H17C4NO8,spaceGroup:P2_1/c,id:mp-559679} |
| RD_599687578257_000 | computation | Reference Data From Materials Project: {formula:Pr3InC,spaceGroup:Pm-3m,id:mp-19749} |
| RD_599688815873_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_599865443687_000 | computation | Reference Data From Materials Project: {formula:Fe2C2O7,spaceGroup:P2_1/c,id:mp-762532} |
| RD_600148295532_000 | computation | Reference Data From Materials Project: {formula:H5C8NO2,spaceGroup:P2_1/c,id:mp-707289} |
| RD_600558856246_000 | computation | Reference Data From Materials Project: {formula:LiFe2(CO3)3,spaceGroup:Pm,id:mp-763510} |
| RD_600725507796_000 | computation | Reference Data From Materials Project: {formula:Sm3InC,spaceGroup:Pm-3m,id:mp-20229} |
| RD_601109169331_000 | computation | Reference Data From Materials Project: {formula:Na2SnPCO7,spaceGroup:P2_1,id:mp-768172} |
| RD_601252962363_000 | computation | Reference Data From Materials Project: {formula:Li2CrPCO7,spaceGroup:P2_1/m,id:mp-25504} |
| RD_601563863888_000 | computation | Reference Data From Materials Project: {formula:H7C3N6Cl,spaceGroup:C2/m,id:mp-761870} |
| RD_601730114079_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Im-3m,id:mp-570002} |
| RD_601871594020_000 | computation | CO in AFLOW crystal prototype AB2_tI12_122_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_602797254666_000 | computation | Reference Data From Materials Project: {formula:PH3PbCO3,spaceGroup:R-3,id:mp-559039} |
| RD_602855783684_000 | computation | Reference Data From Materials Project: {formula:V4P2C,spaceGroup:P-62m,id:mp-29634} |
| RD_602954133176_000 | computation | Reference Data From Materials Project: {formula:AgH3CN3O4,spaceGroup:P2_1/c,id:mp-707364} |
| RD_603389124760_000 | computation | Reference Data From Materials Project: {formula:Na2CoPCO7,spaceGroup:P2_1/m,id:mp-770988} |
| RD_603423313056_000 | computation | Reference Data From Materials Project: {formula:Ag5CF4,spaceGroup:P-4,id:mp-29536} |
| RD_603459504146_000 | computation | Reference Data From Materials Project: {formula:Mn(CO3)2,spaceGroup:P2_1/c,id:mp-762239} |
| RD_603536112274_000 | computation | Reference Data From Materials Project: {formula:Nb2C,spaceGroup:P-3m1,id:mp-2318} |
| RD_603652572994_000 | computation | Reference Data From Materials Project: {formula:Bi2Ru3(CO)9,spaceGroup:P-1,id:mp-652711} |
| RD_603706980992_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_604197916516_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/c,id:mp-767898} |
| RD_604409577287_000 | computation | Reference Data From Materials Project: {formula:Eu2C(NCl)2,spaceGroup:C2/m,id:mp-582618} |
| RD_605075983876_000 | computation | Reference Data From Materials Project: {formula:Yb2C3,spaceGroup:I-43d,id:mp-9546} |
| RD_605336811228_000 | computation | Reference Data From Materials Project: {formula:AuC5(SCl)4,spaceGroup:C2/m,id:mp-652180} |
| RD_605466018376_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_605490041757_000 | computation | Reference Data From Materials Project: {formula:Tb4C5,spaceGroup:Pmcb,id:mp-15237} |
| RD_605509784357_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-770165} |
| RD_605574297200_000 | computation | Reference Data From Materials Project: {formula:MoH17C5(NO)4,spaceGroup:P1,id:mp-705911} |
| RD_605598371461_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_606273759073_000 | computation | Reference Data From Materials Project: {formula:Na3AlH10C6O17,spaceGroup:C2/c,id:mp-698350} |
| RD_606836384866_000 | computation | Reference Data From Materials Project: {formula:SnH4C2NO4F,spaceGroup:P2_1/c,id:mp-561270} |
| RD_607144589535_000 | computation | Reference Data From Materials Project: {formula:ScRh3C,spaceGroup:Pm-3m,id:mp-10712} |
| RD_607178522166_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_607341767403_000 | computation | Reference Data From Materials Project: {formula:FeH44C12(N5O8)2,spaceGroup:P-1,id:mp-566863} |
| RD_607501560866_000 | computation | Reference Data From Materials Project: {formula:CoH16C4(NCl2)2,spaceGroup:P2_1/c,id:mp-600196} |
| RD_607603959919_000 | computation | Reference Data From Materials Project: {formula:NaFePCO7,spaceGroup:P2_1,id:mp-769633} |
| RD_607768821703_000 | computation | Reference Data From Materials Project: {formula:MnH12(C2N5)2,spaceGroup:P2_1,id:mp-600226} |
| RD_607897772435_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:C2,id:mp-550498} |
| RD_608066494690_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_608142515395_000 | computation | Reference Data From Materials Project: {formula:H24C8S(NO2)2,spaceGroup:P4_2/nmc,id:mp-707249} |
| RD_608360592903_000 | computation | Reference Data From Materials Project: {formula:SnH16C4(NCl3)2,spaceGroup:Pmnn,id:mp-570712} |
| RD_608643124064_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:P-1,id:mp-763717} |
| RD_608864985539_000 | computation | Reference Data From Materials Project: {formula:Li12FeNi3P4(CO7)4,spaceGroup:Pm,id:mp-767731} |
| RD_608962053356_000 | computation | Reference Data From Materials Project: {formula:Na3FeSiCO7,spaceGroup:P2_1/m,id:mp-771513} |
| RD_609201461463_000 | computation | Reference Data From Materials Project: {formula:Na2ScPCO7,spaceGroup:P2_1/m,id:mp-767518} |
| RD_609516763964_000 | computation | Reference Data From Materials Project: {formula:Sb3WC6O6F17,spaceGroup:P2_1,id:mp-699606} |
| RD_609684874473_000 | computation | Reference Data From Materials Project: {formula:K2TmPCO7,spaceGroup:P2_1/m,id:mp-772802} |
| RD_610250964002_000 | computation | Reference Data From Materials Project: {formula:H8C3N2O,spaceGroup:F2dd,id:mp-644330} |
| RD_610430222132_000 | computation | CN in AFLOW crystal prototype AB2_oC12_36_a_2a (carbo-nitride; C1N2, ICSD #247680). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_610503166076_000 | computation | Reference Data From Materials Project: {formula:K2PrPCO7,spaceGroup:P2_1/m,id:mp-772765} |
| RD_610762355817_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1,id:mp-775396} |
| RD_611186507850_000 | computation | Reference Data From Materials Project: {formula:HCN,spaceGroup:Imm2,id:mp-644272} |
| RD_611323850157_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-771416} |
| RD_611521183396_000 | computation | Reference Data From Materials Project: {formula:As3H9RhC3(ClO)3,spaceGroup:P2_1/c,id:mp-573080} |
| RD_611646571135_000 | computation | Reference Data From Materials Project: {formula:Ba(C2N3)2,spaceGroup:Pmcn,id:mp-669448} |
| RD_612517934522_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-647363} |
| RD_612588800027_000 | computation | Reference Data From Materials Project: {formula:H7C(NO)3,spaceGroup:P2_1/c,id:mp-557248} |
| RD_612670713724_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-775501} |
| RD_612724948230_000 | computation | Reference Data From Materials Project: {formula:Rb(CO)2,spaceGroup:C2/m,id:mp-546810} |
| RD_612775698529_000 | computation | Reference Data From Materials Project: {formula:CsC2S2N(O2F3)2,spaceGroup:C2/c,id:mp-573066} |
| RD_613105031778_000 | computation | Reference Data From Materials Project: {formula:Eu(C2N3)3,spaceGroup:Ccmm,id:mp-637267} |
| RD_613162000130_000 | computation | Reference Data From Materials Project: {formula:YbK(CO3)2,spaceGroup:C2/c,id:mp-9805} |
| RD_614189969196_000 | computation | Reference Data From Materials Project: {formula:La2Fe14C,spaceGroup:P4_2/mnm,id:mp-14127} |
| RD_614414084903_000 | computation | Reference Data From Materials Project: {formula:Sr2LiCBr3N2,spaceGroup:Fd-3m,id:mp-569782} |
| RD_614420093749_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_614572804323_000 | computation | BC in AFLOW crystal prototype AB5_hP6_156_a_a2b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_614646536557_000 | computation | Reference Data From Materials Project: {formula:LiBiCSO7,spaceGroup:P2_1,id:mp-770759} |
| RD_614648779489_000 | computation | Reference Data From Materials Project: {formula:V2InC,spaceGroup:P6_3/mmc,id:mp-20983} |
| RD_614697492667_000 | computation | Reference Data From Materials Project: {formula:YbLi3PCO7,spaceGroup:P2_1,id:mp-772754} |
| RD_614730246130_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:I-4,id:mp-546643} |
| RD_615207242390_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_615239182282_000 | computation | CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_615343785446_000 | computation | Reference Data From Materials Project: {formula:P4C2Se3N2,spaceGroup:P2_1/c,id:mp-568534} |
| RD_615477213971_000 | computation | Reference Data From Materials Project: {formula:Rb2PdC2,spaceGroup:P-3m1,id:mp-10918} |
| RD_615487240916_000 | computation | Reference Data From Materials Project: {formula:Sc15C19,spaceGroup:P4/mnc,id:mp-15957} |
| RD_615806389426_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_616159627004_000 | computation | Reference Data From Materials Project: {formula:LiCu2(CO3)3,spaceGroup:P1,id:mp-758620} |
| RD_616165399772_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-570822} |
| RD_616201132279_000 | computation | Reference Data From Materials Project: {formula:ScRu3C,spaceGroup:Pm-3m,id:mp-7130} |
| RD_616251218024_000 | computation | Reference Data From Materials Project: {formula:LiPrPCO7,spaceGroup:P2_1,id:mp-768250} |
| RD_616351995726_000 | computation | Reference Data From Materials Project: {formula:C2S(OF)4,spaceGroup:P2_1/c,id:mp-555888} |
| RD_616941297048_000 | computation | Reference Data From Materials Project: {formula:Na5LiCo2P2(CO7)2,spaceGroup:P1,id:mp-770326} |
| RD_617140384596_000 | computation | Reference Data From Materials Project: {formula:NaBiAsCO7,spaceGroup:P2_1,id:mp-768996} |
| RD_617274983409_000 | computation | Reference Data From Materials Project: {formula:Ru6C17S2O17,spaceGroup:P2_12_12_1,id:mp-650984} |
| RD_617345271097_000 | computation | Reference Data From Materials Project: {formula:V2PC,spaceGroup:P6_3/mmc,id:mp-8044} |
| RD_617569238884_000 | computation | Reference Data From Materials Project: {formula:LiCoPCO7,spaceGroup:P2_1,id:mp-25481} |
| RD_618127120208_000 | computation | Reference Data From Materials Project: {formula:Tb2Fe2Si2C,spaceGroup:C2/m,id:mp-6624} |
| RD_618459395018_000 | computation | Reference Data From Materials Project: {formula:K3Co(CN)6,spaceGroup:P2_1/c,id:mp-672349} |
| RD_618880333566_000 | computation | Reference Data From Materials Project: {formula:AsH5C2(OF3)2,spaceGroup:P2_1/c,id:mp-555110} |
| RD_618998100352_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3mc,id:mp-567770} |
| RD_619174820193_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:P2_1/c,id:mp-762283} |
| RD_619557321255_000 | computation | Reference Data From Materials Project: {formula:NaAlH2CO5,spaceGroup:Im2a,id:mp-699136} |
| RD_620031184312_000 | computation | Reference Data From Materials Project: {formula:YH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540956} |
| RD_620125871133_000 | computation | Reference Data From Materials Project: {formula:CaBi2(CO4)2,spaceGroup:Immm,id:mp-556411} |
| RD_620341784863_000 | computation | Reference Data From Materials Project: {formula:Er3SnC,spaceGroup:Pm-3m,id:mp-22537} |
| RD_620830711378_000 | computation | Reference Data From Materials Project: {formula:RbCS(OF)3,spaceGroup:Cm,id:mp-672209} |
| RD_620914229505_000 | computation | Reference Data From Materials Project: {formula:Li2CoH8(CO5)2,spaceGroup:P2_1/c,id:mp-770604} |
| RD_621179760302_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P1,id:mp-777065} |
| RD_621422867708_000 | computation | Reference Data From Materials Project: {formula:KSrCO3F,spaceGroup:P-6m2,id:mp-865427} |
| RD_621643731527_000 | computation | Reference Data From Materials Project: {formula:VC,spaceGroup:Fm-3m,id:mp-1282} |
| RD_621826843499_000 | computation | Reference Data From Materials Project: {formula:Li3MnSiCO7,spaceGroup:P2_1/m,id:mp-772668} |
| RD_621897983425_000 | computation | Reference Data From Materials Project: {formula:PH3W(CO)5,spaceGroup:P2_1/c,id:mp-605052} |
| RD_622081633771_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773404} |
| RD_622121120139_000 | computation | Reference Data From Materials Project: {formula:Dy3GaC,spaceGroup:Pm-3m,id:mp-20922} |
| RD_622256066465_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-680372} |
| RD_622413713757_000 | computation | Reference Data From Materials Project: {formula:FeH8C4(S2N3)2,spaceGroup:P-1,id:mp-540639} |
| RD_622555573274_000 | computation | Reference Data From Materials Project: {formula:AgB11H6CBr6,spaceGroup:Pnma,id:mp-703539} |
| RD_622632864699_000 | computation | Reference Data From Materials Project: {formula:As4C3,spaceGroup:P-43m,id:mp-568505} |
| RD_622633389165_000 | computation | Reference Data From Materials Project: {formula:CrH18C5(NO)4,spaceGroup:P2_13,id:mp-868120} |
| RD_622802901031_000 | computation | Reference Data From Materials Project: {formula:SnSb2H24C8(SCl)2,spaceGroup:P2_1/c,id:mp-773893} |
| RD_622991819483_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2C2O7,spaceGroup:P2_1/c,id:mp-763870} |
| RD_623494173394_000 | computation | Reference Data From Materials Project: {formula:V2PH10C2N2O8F,spaceGroup:P2_12_12_1,id:mp-744631} |
| RD_623738858431_000 | computation | Reference Data From Materials Project: {formula:PH9C(NO)4,spaceGroup:P-1,id:mp-604964} |
| RD_623839344561_000 | computation | CN in AFLOW crystal prototype AB_oP16_61_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_623914315973_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_624249872767_000 | computation | Reference Data From Materials Project: {formula:As(CN)3,spaceGroup:C2,id:mp-623837} |
| RD_624254133169_000 | computation | Reference Data From Materials Project: {formula:Na4UC3O11,spaceGroup:P-3c1,id:mp-6046} |
| RD_624506634372_000 | computation | Reference Data From Materials Project: {formula:Li3CuAsCO7,spaceGroup:P2_1/m,id:mp-768589} |
| RD_624665019909_000 | computation | Reference Data From Materials Project: {formula:SrCO3,spaceGroup:C2/m,id:mp-33746} |
| RD_624695545057_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_624708191317_000 | computation | Reference Data From Materials Project: {formula:Ti3TlC,spaceGroup:Pm-3m,id:mp-4563} |
| RD_624870282415_000 | computation | Reference Data From Materials Project: {formula:LiCuHCO4,spaceGroup:P6_3/m,id:mp-769201} |
| RD_624908647497_000 | computation | Reference Data From Materials Project: {formula:Na5V2P(CO4)4,spaceGroup:Fd2d,id:mp-779752} |
| RD_625119894971_000 | computation | Reference Data From Materials Project: {formula:LiCo2C2O7,spaceGroup:Cc,id:mp-763620} |
| RD_626046384038_000 | computation | Reference Data From Materials Project: {formula:ScCo3C,spaceGroup:Pm-3m,id:mp-10270} |
| RD_626218157755_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_627189256053_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_627386241272_000 | computation | Reference Data From Materials Project: {formula:Cs2LiIr(CN)6,spaceGroup:Fm-3m,id:mp-574653} |
| RD_627424254170_000 | computation | Reference Data From Materials Project: {formula:Pr(BC)2,spaceGroup:P4/mbm,id:mp-10853} |
| RD_627988977211_000 | computation | Reference Data From Materials Project: {formula:Th3B2C3,spaceGroup:P2/m,id:mp-3182} |
| RD_628264682889_000 | computation | Reference Data From Materials Project: {formula:NiC2(SN)2,spaceGroup:C2/m,id:mp-8129} |
| RD_628422550982_000 | computation | CN in AFLOW crystal prototype A3B4_hP28_159_2c_ab2c (Nierite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_628710475714_000 | computation | Reference Data From Materials Project: {formula:FeSb2C6(OF2)6,spaceGroup:P4/mnc,id:mp-19466} |
| RD_628848888884_000 | computation | Reference Data From Materials Project: {formula:FeNi2(CN)6,spaceGroup:F-43m,id:mp-21498} |
| RD_629342565947_000 | computation | Reference Data From Materials Project: {formula:SbH3CSCl6O,spaceGroup:P2_1/c,id:mp-561214} |
| RD_629531451157_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6,id:mp-559533} |
| RD_629557044136_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:P6_322,id:mp-13154} |
| RD_629589644411_000 | computation | Reference Data From Materials Project: {formula:Ti2GaC,spaceGroup:P6_3/mmc,id:mp-12537} |
| RD_630273547294_000 | computation | Reference Data From Materials Project: {formula:H9C3SeSN2Cl,spaceGroup:P-1,id:mp-558541} |
| RD_630323905214_000 | computation | Reference Data From Materials Project: {formula:HoNi2B2C,spaceGroup:I4/mmm,id:mp-6646} |
| RD_630847515586_000 | computation | Reference Data From Materials Project: {formula:Na4C2O5,spaceGroup:Cm,id:mp-37947} |
| RD_631290008680_000 | computation | Reference Data From Materials Project: {formula:Sr4GaCN5,spaceGroup:P2_1/c,id:mp-672334} |
| RD_631310015990_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P2_1,id:mp-771405} |
| RD_631868866138_000 | computation | Reference Data From Materials Project: {formula:HgTe2C2(NF8)2,spaceGroup:Pcab,id:mp-558806} |
| RD_632033709980_000 | computation | Reference Data From Materials Project: {formula:Al2RhC4Cl7O4,spaceGroup:P-1,id:mp-680477} |
| RD_632424769448_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_633008644522_000 | computation | Reference Data From Materials Project: {formula:BaMg(CO3)2,spaceGroup:R-3m,id:mp-6504} |
| RD_633667791961_000 | computation | Reference Data From Materials Project: {formula:K3MgPCO7,spaceGroup:P2_1/m,id:mp-768670} |
| RD_633703121423_000 | computation | Reference Data From Materials Project: {formula:Dy12C6I17,spaceGroup:C2/c,id:mp-567858} |
| RD_633738649083_000 | computation | Reference Data From Materials Project: {formula:LiHfPCO7,spaceGroup:P2_1,id:mp-754075} |
| RD_633799914614_000 | computation | Reference Data From Materials Project: {formula:Ho2CF2,spaceGroup:P-3m1,id:mp-9006} |
| RD_634109633083_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775512} |
| RD_634629684632_000 | computation | Reference Data From Materials Project: {formula:Er5Si3C,spaceGroup:P-3m1,id:mp-652550} |
| RD_635009697547_000 | computation | Reference Data From Materials Project: {formula:Ca5Si2CO11,spaceGroup:P2_1/c,id:mp-6796} |
| RD_635241373962_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1,id:mp-771601} |
| RD_635363958311_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_635567517350_000 | computation | Reference Data From Materials Project: {formula:UC,spaceGroup:Fm-3m,id:mp-2489} |
| RD_635569852727_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2C4SO16,spaceGroup:P1,id:mp-778306} |
| RD_636068512309_000 | computation | Reference Data From Materials Project: {formula:CaCuH4(CO2)4,spaceGroup:P2/c,id:mp-23686} |
| RD_636113342177_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2C4SO16,spaceGroup:Fd3,id:mp-780528} |
| RD_636292544750_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-775529} |
| RD_636702207669_000 | computation | Reference Data From Materials Project: {formula:Eu4LiC3(IN2)3,spaceGroup:P6_3/mmc,id:mp-638276} |
| RD_636854321365_000 | computation | Reference Data From Materials Project: {formula:Fe3C10SeO10,spaceGroup:P2_1/c,id:mp-704545} |
| RD_636884895085_000 | computation | Reference Data From Materials Project: {formula:SbPC3S3N3Cl3O,spaceGroup:I-43m,id:mp-572601} |
| RD_637142688744_000 | computation | Reference Data From Materials Project: {formula:Na6Mg2C4SO16,spaceGroup:Fd3,id:mp-6892} |
| RD_637191340533_000 | computation | Reference Data From Materials Project: {formula:Ba5B3CNO9,spaceGroup:C222_1,id:mp-560326} |
| RD_637309867331_000 | computation | Reference Data From Materials Project: {formula:C7F3,spaceGroup:P-1,id:mp-645316} |
| RD_637316041866_000 | computation | Reference Data From Materials Project: {formula:DyAgH2C2SO9,spaceGroup:C2/m,id:mp-866657} |
| RD_637324331718_000 | computation | Reference Data From Materials Project: {formula:Be2C,spaceGroup:Fm-3m,id:mp-1569} |
| RD_637484877389_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_637617983655_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_638355604376_000 | computation | Reference Data From Materials Project: {formula:CoH17C(NO)8,spaceGroup:Cc,id:mp-735481} |
| RD_638909982461_000 | computation | Reference Data From Materials Project: {formula:RbC2N3,spaceGroup:P2_1/c,id:mp-683918} |
| RD_639030054819_000 | computation | Reference Data From Materials Project: {formula:Tm3AlC,spaceGroup:Pm-3m,id:mp-574239} |
| RD_639210169177_000 | computation | Reference Data From Materials Project: {formula:FeB18H32(C4S)2,spaceGroup:P2_12_12,id:mp-758974} |
| RD_639300243418_000 | computation | Reference Data From Materials Project: {formula:RuC3SeO3,spaceGroup:I-43m,id:mp-629476} |
| RD_640053269289_000 | computation | C 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_640054202269_000 | computation | Reference Data From Materials Project: {formula:AlV4C3,spaceGroup:P6_3/mmc,id:mp-569458} |
| RD_640061248002_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/m,id:mp-25510} |
| RD_640235474001_000 | computation | Reference Data From Materials Project: {formula:SbH3C2(O2F3)2,spaceGroup:Cc,id:mp-698527} |
| RD_640825182149_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P-6m2,id:mp-2305} |
| RD_640874712357_000 | computation | Reference Data From Materials Project: {formula:La2Ni22C3,spaceGroup:Ccme,id:mp-573282} |
| RD_641293712586_000 | computation | Reference Data From Materials Project: {formula:CuH12C4(NO)6,spaceGroup:P-4n2,id:mp-559038} |
| RD_641343743888_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-647363} |
| RD_641351848605_000 | computation | Reference Data From Materials Project: {formula:Cd(CN)2,spaceGroup:P-43m,id:mp-4077} |
| RD_641649918843_000 | computation | Reference Data From Materials Project: {formula:CuCSN,spaceGroup:P6_3mc,id:mp-559044} |
| RD_641659572142_000 | computation | Reference Data From Materials Project: {formula:Li2VSiCO7,spaceGroup:P2_1,id:mp-770348} |
| RD_641775790083_000 | computation | Reference Data From Materials Project: {formula:H8C2I3N,spaceGroup:Pccn,id:mp-568713} |
| RD_641809535835_000 | computation | Reference Data From Materials Project: {formula:La9B3C6Br5,spaceGroup:Pmnm,id:mp-624186} |
| RD_641841404051_000 | computation | Reference Data From Materials Project: {formula:La9B3C6I5,spaceGroup:Pmnm,id:mp-679979} |
| RD_641856684461_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_641898024794_000 | computation | Reference Data From Materials Project: {formula:PuRu3C,spaceGroup:Pm-3m,id:mp-19828} |
| RD_642061389166_000 | computation | Reference Data From Materials Project: {formula:ErCo(CN)6,spaceGroup:P6_3/mmc,id:mp-6185} |
| RD_642062287426_000 | computation | Reference Data From Materials Project: {formula:GdRuC2,spaceGroup:Cmcm,id:mp-582826} |
| RD_642859256270_000 | computation | Reference Data From Materials Project: {formula:TeH14C3S3(N3F2)2,spaceGroup:P2_1/c,id:mp-849783} |
| RD_643327149970_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P1,id:mp-773811} |
| RD_643476589414_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-770027} |
| RD_643485492011_000 | computation | Reference Data From Materials Project: {formula:Si2CuH18C9O2,spaceGroup:C2/c,id:mp-698318} |
| RD_643521498590_000 | computation | Reference Data From Materials Project: {formula:H9C2(NO)3,spaceGroup:Pc2_1n,id:mp-583606} |
| RD_643603831461_000 | computation | Reference Data From Materials Project: {formula:Co3C10ClO9,spaceGroup:P-1,id:mp-623047} |
| RD_643760798659_000 | computation | Reference Data From Materials Project: {formula:K2H6PtC4N4O3,spaceGroup:Pbcn,id:mp-720283} |
| RD_644196421278_000 | computation | Reference Data From Materials Project: {formula:AgC4N3,spaceGroup:I2cm,id:mp-29672} |
| RD_644333508259_000 | computation | Reference Data From Materials Project: {formula:PH9C(NO)4,spaceGroup:P-1,id:mp-555108} |
| RD_644611904482_000 | computation | Reference Data From Materials Project: {formula:Na4V2P(CO4)4,spaceGroup:Fddd,id:mp-782641} |
| RD_644699148752_000 | computation | Reference Data From Materials Project: {formula:LiW6CCl18,spaceGroup:P6_3/m,id:mp-571612} |
| RD_644739981451_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_644985593685_000 | computation | BC in AFLOW crystal prototype A13B2_hR15_166_a2h_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_645071976107_000 | computation | Reference Data From Materials Project: {formula:Li2VPCO7,spaceGroup:P2_1,id:mp-770949} |
| RD_645143288101_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P1,id:mp-767920} |
| RD_645265158017_000 | computation | Reference Data From Materials Project: {formula:ReH12C2S2N4Cl5O3,spaceGroup:P2_1/c,id:mp-720928} |
| RD_645635299743_000 | computation | Reference Data From Materials Project: {formula:H5CSO5F3,spaceGroup:P2_1/c,id:mp-706514} |
| RD_646317788560_000 | computation | Reference Data From Materials Project: {formula:C2S7Cl6,spaceGroup:P-1,id:mp-29477} |
| RD_646497933474_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2As(CO4)4,spaceGroup:Fd3,id:mp-853201} |
| RD_646677334818_000 | computation | Reference Data From Materials Project: {formula:LiMn(CO3)2,spaceGroup:R-3,id:mp-769558} |
| RD_646805874967_000 | computation | Reference Data From Materials Project: {formula:TbK2PCO7,spaceGroup:P2_1/m,id:mp-772871} |
| RD_647205342386_000 | computation | Reference Data From Materials Project: {formula:Tb3TlC,spaceGroup:Pm-3m,id:mp-19836} |
| RD_647231023578_000 | computation | Reference Data From Materials Project: {formula:U3Si2C3,spaceGroup:I4/mmm,id:mp-29653} |
| RD_647534692942_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-770914} |
| RD_647744731155_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(CO3)2,spaceGroup:F2dd,id:mp-763387} |
| RD_647839821006_000 | computation | Reference Data From Materials Project: {formula:BaH2CSNClO,spaceGroup:Pnma,id:mp-643643} |
| RD_648643213760_000 | computation | Reference Data From Materials Project: {formula:Tl2FeC5N6O,spaceGroup:Cc,id:mp-654305} |
| RD_648779247066_000 | computation | Reference Data From Materials Project: {formula:U3(SiC)2,spaceGroup:I4/mmm,id:mp-28838} |
| RD_648955746276_000 | computation | Reference Data From Materials Project: {formula:Al8C3N4,spaceGroup:R-3m,id:mp-541187} |
| RD_649048001361_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P2_1,id:mp-773408} |
| RD_649051389053_000 | computation | Reference Data From Materials Project: {formula:K2H2OsCCl5O2,spaceGroup:P2_1/c,id:mp-774223} |
| RD_649136956095_000 | computation | Reference Data From Materials Project: {formula:Li2CoPCO7,spaceGroup:P2_1/m,id:mp-25482} |
| RD_649356775256_000 | computation | C in AFLOW crystal prototype A_tI8_139_h (Hypothetical Tetrahedrally Bonded Carbon with 4-Member Rings). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_649494831964_000 | computation | Reference Data From Materials Project: {formula:Dy3PbC,spaceGroup:Pm-3m,id:mp-19818} |
| RD_649507666244_000 | computation | Reference Data From Materials Project: {formula:VSnH9(CO)3,spaceGroup:P2_1/c,id:mp-605091} |
| RD_649852300504_000 | computation | Reference Data From Materials Project: {formula:Pr2C3,spaceGroup:I-43d,id:mp-683} |
| RD_650276452968_000 | computation | Reference Data From Materials Project: {formula:NaVAsCO7,spaceGroup:P2_1,id:mp-774241} |
| RD_650530394447_000 | computation | Reference Data From Materials Project: {formula:B2H10C2NClO3,spaceGroup:P-1,id:mp-554977} |
| RD_650823982936_000 | computation | Reference Data From Materials Project: {formula:Na5LiCo2P2(CO7)2,spaceGroup:Pm,id:mp-761297} |
| RD_650852300523_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_650865643238_000 | computation | Reference Data From Materials Project: {formula:Pr12C6I17,spaceGroup:C2/c,id:mp-23409} |
| RD_651171474644_000 | computation | Reference Data From Materials Project: {formula:Ti2PbC,spaceGroup:P6_3/mmc,id:mp-20661} |
| RD_651261070044_000 | computation | Reference Data From Materials Project: {formula:SiH9C4F3,spaceGroup:P2_1/m,id:mp-23750} |
| RD_651453592582_000 | computation | Reference Data From Materials Project: {formula:PuRh3C,spaceGroup:Pm-3m,id:mp-510492} |
| RD_651454723562_000 | computation | Reference Data From Materials Project: {formula:KC10,spaceGroup:Im3,id:mp-16791} |
| RD_651865465751_000 | computation | Reference Data From Materials Project: {formula:BRu3H6C6O19F4,spaceGroup:Pmn2_1,id:mp-699265} |
| RD_652180898786_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770177} |
| RD_652380751001_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-770319} |
| RD_652384704887_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2ClO6,spaceGroup:Fd-3m,id:mp-566231} |
| RD_652405648776_000 | computation | Reference Data From Materials Project: {formula:BH6CN3F4,spaceGroup:R3m,id:mp-862539} |
| RD_652490368812_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-768058} |
| RD_652510767323_000 | computation | Reference Data From Materials Project: {formula:RbC,spaceGroup:Pmnb,id:mp-10821} |
| RD_652710208465_000 | computation | Reference Data From Materials Project: {formula:K2VH4C4O9,spaceGroup:Pbca,id:mp-601777} |
| RD_652883948738_000 | computation | Reference Data From Materials Project: {formula:Th(AlC)4,spaceGroup:I4/m,id:mp-15123} |
| RD_652955395631_000 | computation | Reference Data From Materials Project: {formula:NiH4C2(S2N)2,spaceGroup:P2_1/c,id:mp-600159} |
| RD_653216011892_000 | computation | Reference Data From Materials Project: {formula:FeAg3(CN)6,spaceGroup:P-31m,id:mp-568663} |
| RD_653757577941_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2As(CO4)4,spaceGroup:Fddd,id:mp-780892} |
| RD_654297194104_000 | computation | Reference Data From Materials Project: {formula:SbH6CN3F4,spaceGroup:P2_12_12_1,id:mp-722866} |
| RD_654411673302_000 | computation | Reference Data From Materials Project: {formula:LiCN,spaceGroup:Pmcn,id:mp-30057} |
| RD_654630167074_000 | computation | Reference Data From Materials Project: {formula:Li2Co2C2O7,spaceGroup:P2_1/c,id:mp-763887} |
| RD_654719442578_000 | computation | Reference Data From Materials Project: {formula:Sc2CI3,spaceGroup:P-1,id:mp-504934} |
| RD_654839913656_000 | computation | Reference Data From Materials Project: {formula:Ta3Co3C,spaceGroup:Fd-3m,id:mp-17158} |
| RD_654871322038_000 | computation | Reference Data From Materials Project: {formula:LiCu2(CO3)2,spaceGroup:P-1,id:mp-753403} |
| RD_654934026767_000 | computation | Reference Data From Materials Project: {formula:Gd2CF2,spaceGroup:P-3m1,id:mp-8301} |
| RD_655267864366_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-770317} |
| RD_655429027028_000 | computation | Reference Data From Materials Project: {formula:RbCaCO3F,spaceGroup:P-62m,id:mp-867757} |
| RD_655482736870_000 | computation | Reference Data From Materials Project: {formula:Tl4Mo(CN)8,spaceGroup:C2/c,id:mp-654165} |
| RD_655725688324_000 | computation | Reference Data From Materials Project: {formula:PuSi6H54(C6N)3,spaceGroup:P31c,id:mp-686427} |
| RD_655915092810_000 | computation | Reference Data From Materials Project: {formula:NaCN,spaceGroup:Im2m,id:mp-38222} |
| RD_655935185581_000 | computation | Reference Data From Materials Project: {formula:Ce7C3I10,spaceGroup:P-1,id:mp-568922} |
| RD_656178941526_000 | computation | Reference Data From Materials Project: {formula:Sr2CuCO5,spaceGroup:I4/m,id:mp-6312} |
| RD_656207582278_000 | computation | Reference Data From Materials Project: {formula:H10C3S3N,spaceGroup:P2/c,id:mp-558354} |
| RD_656530026165_000 | computation | Reference Data From Materials Project: {formula:Be2C,spaceGroup:Fm-3m,id:mp-1569} |
| RD_656754927131_000 | computation | Reference Data From Materials Project: {formula:MnP2H36C12N6(ClO)2,spaceGroup:C2/c,id:mp-743961} |
| RD_657099235028_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P-1,id:mp-769528} |
| RD_657119118539_000 | computation | Reference Data From Materials Project: {formula:Ag3CS(NO2)3,spaceGroup:P-1,id:mp-562248} |
| RD_657438937146_000 | computation | Reference Data From Materials Project: {formula:UC,spaceGroup:Fm-3m,id:mp-2489} |
| RD_658270735337_000 | computation | Reference Data From Materials Project: {formula:Hf2SnC,spaceGroup:P6_3/mmc,id:mp-4893} |
| RD_658511145638_000 | computation | CPd 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_658681912080_000 | computation | Reference Data From Materials Project: {formula:H2CO,spaceGroup:R3c,id:mp-23683} |
| RD_659262433181_000 | computation | Reference Data From Materials Project: {formula:Cs2PtC2,spaceGroup:P-3m1,id:mp-505825} |
| RD_659320420870_000 | computation | CF in AFLOW crystal prototype AB4_mC20_15_e_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_659407827436_000 | computation | Reference Data From Materials Project: {formula:BaPb2C2(O3F)2,spaceGroup:R-3m,id:mp-560874} |
| RD_659557137978_000 | computation | Reference Data From Materials Project: {formula:H9C4Se2N,spaceGroup:P2_1/c,id:mp-568817} |
| RD_659596898338_000 | computation | Reference Data From Materials Project: {formula:TbB2C,spaceGroup:P4_2/mbc,id:mp-15707} |
| RD_659619630985_000 | computation | Reference Data From Materials Project: {formula:Ag2H12C6N3Cl,spaceGroup:Pna2_1,id:mp-567645} |
| RD_659796704424_000 | computation | Reference Data From Materials Project: {formula:H24PdC8(NCl2)2,spaceGroup:P4_2/mnm,id:mp-707284} |
| RD_659951843565_000 | computation | Reference Data From Materials Project: {formula:ZnAu2(CN)4,spaceGroup:P6_222,id:mp-647252} |
| RD_659991141639_000 | computation | Reference Data From Materials Project: {formula:TaC,spaceGroup:Fm-3m,id:mp-1086} |
| RD_660263247369_000 | computation | Reference Data From Materials Project: {formula:Pr3TlC,spaceGroup:Pm-3m,id:mp-7166} |
| RD_660433481787_000 | computation | Reference Data From Materials Project: {formula:Na5Co2As(CO4)4,spaceGroup:C2/c,id:mp-777426} |
| RD_660610687010_000 | computation | Reference Data From Materials Project: {formula:Ti2CS,spaceGroup:P6_3/mmc,id:mp-3732} |
| RD_661396304563_000 | computation | Reference Data From Materials Project: {formula:ZrH36C16(NO4)4,spaceGroup:P2_1,id:mp-600208} |
| RD_661444765675_000 | computation | Reference Data From Materials Project: {formula:UWC2,spaceGroup:Pmnb,id:mp-20270} |
| RD_661670811570_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570156} |
| RD_661797336907_000 | computation | Reference Data From Materials Project: {formula:Na5Sn2P(CO4)4,spaceGroup:C2/c,id:mp-776261} |
| RD_661873442601_000 | computation | Reference Data From Materials Project: {formula:ZnAs2C6S12N12(OF2)6,spaceGroup:P-3,id:mp-556173} |
| RD_662093357108_000 | computation | Reference Data From Materials Project: {formula:Mn(C2N3)2,spaceGroup:Pnnm,id:mp-581026} |
| RD_662365086018_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:Pc,id:mp-773634} |
| RD_662433684451_000 | computation | Reference Data From Materials Project: {formula:La3CBr5,spaceGroup:C2/c,id:mp-568484} |
| RD_662513156377_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P-1,id:mp-769704} |
| RD_662853206231_000 | computation | Reference Data From Materials Project: {formula:LiCoCSO7,spaceGroup:P2_1,id:mp-773196} |
| RD_662906318218_000 | computation | Reference Data From Materials Project: {formula:K4ZrH10C8O21,spaceGroup:P2_1/c,id:mp-706605} |
| RD_663192727506_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:I-42m,id:mp-645303} |
| RD_663272426932_000 | computation | Reference Data From Materials Project: {formula:SbIrC2(OF3)2,spaceGroup:P-4n2,id:mp-557748} |
| RD_663298310822_000 | computation | Reference Data From Materials Project: {formula:FeH4C3O5,spaceGroup:Pc,id:mp-567010} |
| RD_663463273656_000 | computation | Reference Data From Materials Project: {formula:Nd3PbC,spaceGroup:Pm-3m,id:mp-20808} |
| RD_663590522373_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(CO3)3,spaceGroup:Cm2m,id:mp-761992} |
| RD_663603355206_000 | computation | BC in AFLOW crystal prototype AB7_hR8_160_a_7a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_664160888355_000 | computation | Reference Data From Materials Project: {formula:NiH6(CO3)2,spaceGroup:P2_1/c,id:mp-25718} |
| RD_664227209694_000 | computation | Reference Data From Materials Project: {formula:AgC3N3O,spaceGroup:Pcab,id:mp-650510} |
| RD_664329598932_000 | computation | Reference Data From Materials Project: {formula:InPt3C,spaceGroup:Pm-3m,id:mp-20796} |
| RD_664375828420_000 | computation | Reference Data From Materials Project: {formula:Mn3Bi(CO)15,spaceGroup:P2_1/c,id:mp-651122} |
| RD_664414524878_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-770166} |
| RD_664796357591_000 | computation | Reference Data From Materials Project: {formula:AlH36C12S6(ClO2)3,spaceGroup:R-3,id:mp-24764} |
| RD_665004696776_000 | computation | Reference Data From Materials Project: {formula:Pr10(B3C4)3,spaceGroup:P4_12_12,id:mp-567719} |
| RD_665358691890_000 | computation | Reference Data From Materials Project: {formula:SiCN,spaceGroup:F-43m,id:mp-8003} |
| RD_665450303128_000 | computation | Reference Data From Materials Project: {formula:Sb2RuC6(OF2)6,spaceGroup:P4/mnc,id:mp-6891} |
| RD_665607908792_000 | computation | Reference Data From Materials Project: {formula:Na5Y(CO3)4,spaceGroup:P2_1/c,id:mp-560919} |
| RD_665625365269_000 | computation | Reference Data From Materials Project: {formula:TbAg3H6C6(N2O)3,spaceGroup:P6_3/mcm,id:mp-23772} |
| RD_665682004290_000 | computation | Reference Data From Materials Project: {formula:MgCN2,spaceGroup:I-42d,id:mp-15702} |
| RD_665732416603_000 | computation | Reference Data From Materials Project: {formula:KHgC3(SN)3,spaceGroup:P2_1/m,id:mp-630760} |
| RD_665861411814_000 | computation | Reference Data From Materials Project: {formula:AgCN,spaceGroup:R3m,id:mp-9519} |
| RD_665972777858_000 | computation | Reference Data From Materials Project: {formula:Co6Ge2(CO)19,spaceGroup:Cmce,id:mp-650858} |
| RD_666033440413_000 | computation | Reference Data From Materials Project: {formula:TlC,spaceGroup:Fm-3m,id:mp-567465} |
| RD_666090818771_000 | computation | Reference Data From Materials Project: {formula:V2AsC,spaceGroup:P6_3/mmc,id:mp-10046} |
| RD_666509281967_000 | computation | Reference Data From Materials Project: {formula:Gd2CCl2,spaceGroup:P-3m1,id:mp-29394} |
| RD_666563209344_000 | computation | Reference Data From Materials Project: {formula:Co4Sn(CO)16,spaceGroup:F-43c,id:mp-653460} |
| RD_667075066746_000 | computation | Reference Data From Materials Project: {formula:MgH8C4(N3O2)2,spaceGroup:P2_1/c,id:mp-560827} |
| RD_667156292197_000 | computation | Reference Data From Materials Project: {formula:Zr2SnC,spaceGroup:P6_3/mmc,id:mp-4613} |
| RD_667290442562_000 | computation | Reference Data From Materials Project: {formula:GaH18C3(N3F2)3,spaceGroup:Pa3,id:mp-23984} |
| RD_667336455796_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_667440737148_000 | computation | Reference Data From Materials Project: {formula:K5NaFe2(CO2)12,spaceGroup:P4_132,id:mp-704100} |
| RD_667445694129_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_667535459118_000 | computation | Reference Data From Materials Project: {formula:Mn3SnC,spaceGroup:Pm-3m,id:mp-20860} |
| RD_668204188706_000 | computation | Reference Data From Materials Project: {formula:KBH4(CN4)2,spaceGroup:P2_1/c,id:mp-567593} |
| RD_668226833237_000 | computation | Reference Data From Materials Project: {formula:H9C5NO5,spaceGroup:P2_1/c,id:mp-558863} |
| RD_668311975432_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-768108} |
| RD_668402698570_000 | computation | Reference Data From Materials Project: {formula:H2Os4Pt(CO)15,spaceGroup:P2_1/c,id:mp-740758} |
| RD_668618472116_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_668667902354_000 | computation | Reference Data From Materials Project: {formula:RbAs7H24C8N3,spaceGroup:P2_1/c,id:mp-707888} |
| RD_668722990942_000 | computation | CN in AFLOW crystal prototype A3B2_cP20_221_j_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_669357400018_000 | computation | Reference Data From Materials Project: {formula:Zr3Zn3C,spaceGroup:Fd-3m,id:mp-703492} |
| RD_669500772161_000 | computation | Reference Data From Materials Project: {formula:Na3CdPCO7,spaceGroup:P2_1/m,id:mp-767430} |
| RD_669638866780_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-768070} |
| RD_669692894767_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7140} |
| RD_669708362606_000 | computation | Reference Data From Materials Project: {formula:Li4Bi2C4SO16,spaceGroup:P1,id:mp-768256} |
| RD_669746724120_000 | computation | Reference Data From Materials Project: {formula:Na2RuH4C5(N2O)3,spaceGroup:Pnnm,id:mp-695945} |
| RD_670245835165_000 | computation | Reference Data From Materials Project: {formula:Li5Mn(CO3)4,spaceGroup:P2_1/c,id:mp-765023} |
| RD_670607807343_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568619} |
| RD_671236959553_000 | computation | Reference Data From Materials Project: {formula:Na2NpH2(CO3)3,spaceGroup:P-1,id:mp-560905} |
| RD_671304294423_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2P(CO4)4,spaceGroup:Fd3,id:mp-851213} |
| RD_671492029919_000 | computation | Reference Data From Materials Project: {formula:ZnCo3C,spaceGroup:Pm-3m,id:mp-10271} |
| RD_671596308773_000 | computation | Reference Data From Materials Project: {formula:YbCO3,spaceGroup:Pbnm,id:mp-758329} |
| RD_671908782735_000 | computation | Reference Data From Materials Project: {formula:CuH12(C2N5)2,spaceGroup:P2_1/c,id:mp-600207} |
| RD_671986917183_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773802} |
| RD_672012256474_000 | computation | Reference Data From Materials Project: {formula:NaYH8(CO3)4,spaceGroup:Pc,id:mp-758942} |
| RD_672024276633_000 | computation | Reference Data From Materials Project: {formula:VH9C3O4,spaceGroup:P-1,id:mp-566954} |
| RD_672105518007_000 | computation | Reference Data From Materials Project: {formula:H8C2S3(NO3)2,spaceGroup:P2/c,id:mp-707928} |
| RD_672388814451_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P1,id:mp-770144} |
| RD_672787800094_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-775499} |
| RD_672876708510_000 | computation | Reference Data From Materials Project: {formula:Eu2C(NO)2,spaceGroup:P-3m1,id:mp-22234} |
| RD_673023969562_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_673410458282_000 | computation | Reference Data From Materials Project: {formula:GaH12C4NCl3,spaceGroup:Pa3,id:mp-600257} |
| RD_673967377805_000 | computation | Reference Data From Materials Project: {formula:CsHC2,spaceGroup:R3c,id:mp-31476} |
| RD_674233437632_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-775379} |
| RD_674471731242_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_674518055185_000 | computation | Reference Data From Materials Project: {formula:KC(NO2)3,spaceGroup:I4_1md,id:mp-669555} |
| RD_674620097196_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(CO3)3,spaceGroup:Cc2m,id:mp-765400} |
| RD_674724744801_000 | computation | Reference Data From Materials Project: {formula:Rb2MgH8(CO5)2,spaceGroup:P2_1/c,id:mp-24606} |
| RD_674994347299_000 | computation | Reference Data From Materials Project: {formula:H13C3NF4,spaceGroup:P-1,id:mp-708997} |
| RD_675195948233_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO)4,spaceGroup:P-43m,id:mp-18939} |
| RD_675361408844_000 | computation | Reference Data From Materials Project: {formula:Y2SiCO7,spaceGroup:P-1,id:mp-556661} |
| RD_675615906845_000 | computation | Reference Data From Materials Project: {formula:RbCdAg3(CN)6,spaceGroup:P312,id:mp-568978} |
| RD_675638907340_000 | computation | Reference Data From Materials Project: {formula:AlV4C3,spaceGroup:P6_3/mmc,id:mp-569458} |
| RD_675820175224_000 | computation | Reference Data From Materials Project: {formula:CdH8C2S2(BrN2)2,spaceGroup:Pnam,id:mp-697260} |
| RD_675895540115_000 | computation | Reference Data From Materials Project: {formula:Na2CO3,spaceGroup:C2/m,id:mp-3070} |
| RD_675939734665_000 | computation | Reference Data From Materials Project: {formula:LiCuCSO7,spaceGroup:P2_1,id:mp-768599} |
| RD_676089848662_000 | computation | Reference Data From Materials Project: {formula:ScH16C3S3O17F9,spaceGroup:Pm,id:mp-693773} |
| RD_676406041130_000 | computation | Reference Data From Materials Project: {formula:Y3SnC,spaceGroup:Pm-3m,id:mp-10608} |
| RD_676620203984_000 | computation | Reference Data From Materials Project: {formula:BaNaCe2C4O12F,spaceGroup:P6_3/mmc,id:mp-542264} |
| RD_676686528228_000 | computation | Reference Data From Materials Project: {formula:Zn2PH2CO7,spaceGroup:P2_1/c,id:mp-23838} |
| RD_676895513471_000 | computation | Reference Data From Materials Project: {formula:HoCoC,spaceGroup:P4_2/mmc,id:mp-20906} |
| RD_677025232117_000 | computation | Reference Data From Materials Project: {formula:Li2AlPCO7,spaceGroup:P2_1/m,id:mp-767214} |
| RD_677034440129_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_677246935210_000 | computation | Reference Data From Materials Project: {formula:Mn3SnC,spaceGroup:Pm-3m,id:mp-20860} |
| RD_677249223364_000 | computation | Reference Data From Materials Project: {formula:GdCoC,spaceGroup:P4_2/mmc,id:mp-20345} |
| RD_677389331605_000 | computation | Reference Data From Materials Project: {formula:PH9C3S2NClO4,spaceGroup:P2_1/c,id:mp-559704} |
| RD_677649131759_000 | computation | Reference Data From Materials Project: {formula:K2OsCBr5O,spaceGroup:Pcmn,id:mp-556047} |
| RD_677667569144_000 | computation | Reference Data From Materials Project: {formula:Cr4H67C20(NO)16,spaceGroup:P1,id:mp-706251} |
| RD_677688017020_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:Pn-3m,id:mp-570697} |
| RD_677755500012_000 | computation | Reference Data From Materials Project: {formula:Ti2CdC,spaceGroup:P6_3/mmc,id:mp-9961} |
| RD_677852240245_000 | computation | Reference Data From Materials Project: {formula:K3Mn3H2C12O13,spaceGroup:P2_1/c,id:mp-744691} |
| RD_677887580749_000 | computation | Reference Data From Materials Project: {formula:As4C3,spaceGroup:P-43m,id:mp-568505} |
| RD_678104347626_000 | computation | Reference Data From Materials Project: {formula:TmC2,spaceGroup:I4/mmm,id:mp-269} |
| RD_678291392647_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-773772} |
| RD_678394260085_000 | computation | Reference Data From Materials Project: {formula:AlH36C12S6(IO2)3,spaceGroup:R-3,id:mp-24279} |
| RD_678945351599_000 | computation | Reference Data From Materials Project: {formula:AgSbH2C2(NF3)2,spaceGroup:Pnnm,id:mp-690698} |
| RD_678964654559_000 | computation | Reference Data From Materials Project: {formula:BaC20,spaceGroup:Pm-3n,id:mp-28979} |
| RD_679121603481_000 | computation | Reference Data From Materials Project: {formula:Sc3FeC4,spaceGroup:Immm,id:mp-3155} |
| RD_679603647091_000 | computation | Reference Data From Materials Project: {formula:Sm(BC)2,spaceGroup:P4/mbm,id:mp-6916} |
| RD_679629080913_000 | computation | Reference Data From Materials Project: {formula:Na6SiNi2(CO4)4,spaceGroup:Fd3,id:mp-770501} |
| RD_679637525369_000 | computation | Reference Data From Materials Project: {formula:LiBC,spaceGroup:P6_3/mmc,id:mp-9244} |
| RD_679884556759_000 | computation | Reference Data From Materials Project: {formula:C2S3N2,spaceGroup:Pbnm,id:mp-540807} |
| RD_679889343651_000 | computation | Reference Data From Materials Project: {formula:H6C2N4O,spaceGroup:P2_1/c,id:mp-758097} |
| RD_680005523358_000 | computation | Reference Data From Materials Project: {formula:Pr21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-582883} |
| RD_680044239244_000 | computation | Reference Data From Materials Project: {formula:Na3VPCO7,spaceGroup:P2_1/m,id:mp-769592} |
| RD_680189726365_000 | computation | Reference Data From Materials Project: {formula:H8C2BrN,spaceGroup:C2/c,id:mp-758655} |
| RD_680212468769_000 | computation | C in AFLOW crystal prototype A_hP16_194_e3f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_680322921153_000 | computation | Reference Data From Materials Project: {formula:Na4MgC6(SN)6,spaceGroup:P-31c,id:mp-555524} |
| RD_680524509852_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:Pm-3m,id:mp-20180} |
| RD_680639473530_000 | computation | Reference Data From Materials Project: {formula:CuH4C2NCl3O,spaceGroup:P-1,id:mp-698396} |
| RD_681150173837_000 | computation | CTi in AFLOW crystal prototype A5B8_hR13_166_abd_ch (metal-carbide; C5Ti8, ICSD #20822). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_681390624438_000 | computation | Reference Data From Materials Project: {formula:Dy3AlC,spaceGroup:Pm-3m,id:mp-29676} |
| RD_681396614336_000 | computation | Reference Data From Materials Project: {formula:SrC20,spaceGroup:Pm3,id:mp-28905} |
| RD_681763610072_000 | computation | Reference Data From Materials Project: {formula:Li3FeSiCO7,spaceGroup:P2_1/m,id:mp-773211} |
| RD_681876197639_000 | computation | Reference Data From Materials Project: {formula:Mo2C,spaceGroup:P-6m2,id:mp-571589} |
| RD_681877140531_000 | computation | Reference Data From Materials Project: {formula:Lu2C3,spaceGroup:I-43d,id:mp-15319} |
| RD_682001442293_000 | computation | Reference Data From Materials Project: {formula:Tm3SnC,spaceGroup:Pm-3m,id:mp-21888} |
| RD_682213447416_000 | computation | Reference Data From Materials Project: {formula:B4C,spaceGroup:P1,id:mp-530074} |
| RD_682269359379_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P1,id:mp-868607} |
| RD_682444578329_000 | computation | Reference Data From Materials Project: {formula:Ca(BC)2,spaceGroup:I4/mcm,id:mp-10289} |
| RD_682937885940_000 | computation | Reference Data From Materials Project: {formula:Rb2CuH4(C2O5)2,spaceGroup:P-1,id:mp-698313} |
| RD_683000265478_000 | computation | Reference Data From Materials Project: {formula:CoNiH12C4(N2O3)2,spaceGroup:Pnma,id:mp-744562} |
| RD_683298675178_000 | computation | Reference Data From Materials Project: {formula:Mn2C7S2O7,spaceGroup:P2_12_12_1,id:mp-630859} |
| RD_683340218520_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:I-42m,id:mp-546551} |
| RD_683373025834_000 | computation | Reference Data From Materials Project: {formula:Na4Cr2As(CO4)4,spaceGroup:Fddd,id:mp-770736} |
| RD_683597731104_000 | computation | Reference Data From Materials Project: {formula:Rb2LiCo(CN)6,spaceGroup:P2_1/c,id:mp-15182} |
| RD_684041124240_000 | computation | Reference Data From Materials Project: {formula:Rb2AgC3(SN)3,spaceGroup:P2_1/c,id:mp-555575} |
| RD_684205673881_000 | computation | Reference Data From Materials Project: {formula:Zn3Fe2(CN)12,spaceGroup:R-3c,id:mp-570107} |
| RD_684767947957_000 | computation | Reference Data From Materials Project: {formula:HoNiC2,spaceGroup:C2mm,id:mp-5154} |
| RD_684791695842_000 | computation | Reference Data From Materials Project: {formula:KGaCoC4Cl3O4,spaceGroup:P2_1/c,id:mp-627383} |
| RD_684897986334_000 | computation | Reference Data From Materials Project: {formula:H8C2SeS2(N2Cl)2,spaceGroup:P2_1/c,id:mp-707208} |
| RD_685044921351_000 | computation | Reference Data From Materials Project: {formula:TlHCO2,spaceGroup:Pbn2_1,id:mp-558579} |
| RD_685291214137_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2As(CO4)4,spaceGroup:Fd2d,id:mp-779754} |
| RD_685317947231_000 | computation | Reference Data From Materials Project: {formula:Yb2(CN2)3,spaceGroup:R-3c,id:mp-568768} |
| RD_685344895089_000 | computation | Reference Data From Materials Project: {formula:MoH18C5(NO)4,spaceGroup:P2_13,id:mp-868119} |
| RD_685620959881_000 | computation | Reference Data From Materials Project: {formula:H8C2(N2O)3,spaceGroup:P2_1/c,id:mp-734124} |
| RD_685665486708_000 | computation | Reference Data From Materials Project: {formula:H12AuC4N,spaceGroup:P4/nmm,id:mp-697715} |
| RD_685979637810_000 | computation | Reference Data From Materials Project: {formula:Nb4AlC3,spaceGroup:P6_3/mmc,id:mp-3103} |
| RD_686383236425_000 | computation | Reference Data From Materials Project: {formula:KHoRuH8C6(N3O2)2,spaceGroup:Cmcm,id:mp-24765} |
| RD_686490792376_000 | computation | Reference Data From Materials Project: {formula:AgCO2,spaceGroup:P2_1/c,id:mp-636943} |
| RD_686514605774_000 | computation | Reference Data From Materials Project: {formula:Nb3Cr3C,spaceGroup:Fd-3m,id:mp-17768} |
| RD_686844649227_000 | computation | Reference Data From Materials Project: {formula:CdCN2,spaceGroup:R-3m,id:mp-10969} |
| RD_686992033833_000 | computation | Reference Data From Materials Project: {formula:ReAsC5SNO5F7,spaceGroup:P2_12_12_1,id:mp-565400} |
| RD_687285560253_000 | computation | Reference Data From Materials Project: {formula:Mg(AlC)2,spaceGroup:P-3m1,id:mp-9514} |
| RD_687524429000_000 | computation | Reference Data From Materials Project: {formula:Sb4PtC4(O2F11)2,spaceGroup:P2_1/c,id:mp-559420} |
| RD_687677772595_000 | computation | Reference Data From Materials Project: {formula:Tm11(Ni10C)6,spaceGroup:Im-3m,id:mp-14326} |
| RD_688135903323_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770078} |
| RD_688147828942_000 | computation | Reference Data From Materials Project: {formula:KHgC2IN2,spaceGroup:Cmcm,id:mp-568604} |
| RD_688190111456_000 | computation | Reference Data From Materials Project: {formula:ThRu3C,spaceGroup:Pm-3m,id:mp-22394} |
| RD_688266739532_000 | computation | Reference Data From Materials Project: {formula:KCaCO3F,spaceGroup:P-6m2,id:mp-6867} |
| RD_688709924821_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P2_1/m,id:mp-764273} |
| RD_688753793478_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P2_1/m,id:mp-780530} |
| RD_688783071628_000 | computation | Reference Data From Materials Project: {formula:Mg3H13C9NO13,spaceGroup:P2_1/c,id:mp-605684} |
| RD_689080027907_000 | computation | Reference Data From Materials Project: {formula:CdCO3,spaceGroup:R-3c,id:mp-4385} |
| RD_689088432602_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769482} |
| RD_689472242698_000 | computation | Reference Data From Materials Project: {formula:Nb7(BC)4,spaceGroup:Immm,id:mp-29981} |
| RD_689514498927_000 | computation | Reference Data From Materials Project: {formula:AuCN,spaceGroup:P6mm,id:mp-29196} |
| RD_689636020850_000 | computation | Reference Data From Materials Project: {formula:Na4MgC6(SN)6,spaceGroup:P-31c,id:mp-555524} |
| RD_689687618492_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_689959357247_000 | computation | Reference Data From Materials Project: {formula:Cr21(WC3)2,spaceGroup:Fm-3m,id:mp-641575} |
| RD_690033083663_000 | computation | Reference Data From Materials Project: {formula:As2H3CF9,spaceGroup:P2_1/c,id:mp-556083} |
| RD_690087498011_000 | computation | Reference Data From Materials Project: {formula:Cu3H2(CO4)2,spaceGroup:P2_1/c,id:mp-23733} |
| RD_690205935496_000 | computation | Reference Data From Materials Project: {formula:Co3SnC,spaceGroup:Pm-3m,id:mp-20679} |
| RD_690925326588_000 | computation | Reference Data From Materials Project: {formula:Hg(CO2)2,spaceGroup:P2_1/c,id:mp-4249} |
| RD_691107490134_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:Ibca,id:mp-752638} |
| RD_691353957193_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:F2dd,id:mp-765113} |
| RD_691541231264_000 | computation | Reference Data From Materials Project: {formula:Os2C6SO6,spaceGroup:P-1,id:mp-662792} |
| RD_691609125405_000 | computation | Reference Data From Materials Project: {formula:Gd2CF2,spaceGroup:P-3m1,id:mp-8301} |
| RD_691712792142_000 | computation | Reference Data From Materials Project: {formula:K2Mo2H12C4N(OF3)3,spaceGroup:Cm2e,id:mp-744190} |
| RD_692041399881_000 | computation | Reference Data From Materials Project: {formula:UCrC2,spaceGroup:Pmnb,id:mp-22310} |
| RD_692046204365_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-770161} |
| RD_692136318411_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775473} |
| RD_692226035343_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)3,spaceGroup:Cc2m,id:mp-763499} |
| RD_692454211350_000 | computation | Reference Data From Materials Project: {formula:Ca(C2N3)2,spaceGroup:C2/c,id:mp-29960} |
| RD_692795718298_000 | computation | Reference Data From Materials Project: {formula:Os2Pt(CO)10,spaceGroup:P-1,id:mp-615529} |
| RD_693131537145_000 | computation | Reference Data From Materials Project: {formula:LiAgC2,spaceGroup:P-6m2,id:mp-571454} |
| RD_693311530425_000 | computation | Reference Data From Materials Project: {formula:MgH10C4(N2O3)2,spaceGroup:C2/c,id:mp-698365} |
| RD_693328693417_000 | computation | Reference Data From Materials Project: {formula:Zr2Al4C5,spaceGroup:R-3m,id:mp-571419} |
| RD_693384165704_000 | computation | CSi in AFLOW crystal prototype AB_hR14_160_7a_7a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_693775112117_000 | computation | Reference Data From Materials Project: {formula:Os6C17S2O17,spaceGroup:P2_12_12_1,id:mp-648264} |
| RD_693856028213_000 | computation | Reference Data From Materials Project: {formula:P3CN4Cl7,spaceGroup:P2_1/c,id:mp-638206} |
| RD_693879986607_000 | computation | CO in AFLOW crystal prototype AB2_tP12_92_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_693888242257_000 | computation | Reference Data From Materials Project: {formula:H8CS(NO)4,spaceGroup:P-1,id:mp-690771} |
| RD_694235388232_000 | computation | Reference Data From Materials Project: {formula:Na5Cr2As(CO4)4,spaceGroup:Fd2d,id:mp-769542} |
| RD_694360590229_000 | computation | Reference Data From Materials Project: {formula:K7H12Pt4C16(N8O3)2,spaceGroup:P1,id:mp-720215} |
| RD_694625430252_000 | computation | Reference Data From Materials Project: {formula:CBr4,spaceGroup:C2/c,id:mp-680422} |
| RD_694880770032_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P-1,id:mp-773680} |
| RD_694938088192_000 | computation | Reference Data From Materials Project: {formula:Ni6Mo6C,spaceGroup:Fd-3m,id:mp-30052} |
| RD_694987472601_000 | computation | Reference Data From Materials Project: {formula:Rb2CoH8(CO5)2,spaceGroup:P2_1/c,id:mp-25680} |
| RD_695042168717_000 | computation | Reference Data From Materials Project: {formula:H12C4NClO4,spaceGroup:P22_12_1,id:mp-24767} |
| RD_695106101714_000 | computation | Reference Data From Materials Project: {formula:NaNi4H9(CO5)3,spaceGroup:P6_3,id:mp-764390} |
| RD_695192279179_000 | computation | Reference Data From Materials Project: {formula:CrH18C5(NO)4,spaceGroup:P2_13,id:mp-868120} |
| RD_695719847030_000 | computation | Reference Data From Materials Project: {formula:Na2H4PtC4Br2(N2O)2,spaceGroup:Pnma,id:mp-706285} |
| RD_696053159001_000 | computation | Reference Data From Materials Project: {formula:TlFeC3NO4,spaceGroup:P2_13,id:mp-24986} |
| RD_696150933775_000 | computation | Reference Data From Materials Project: {formula:CuCN2,spaceGroup:Cmcm,id:mp-3421} |
| RD_696336793249_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P2_1/m,id:mp-775738} |
| RD_696734429167_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770266} |
| RD_696957603883_000 | computation | CMn in AFLOW crystal prototype A6B23_cF116_225_e_acfh (Cr23C6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_697224746021_000 | computation | Reference Data From Materials Project: {formula:Na3CoSiCO7,spaceGroup:P2_1/m,id:mp-771468} |
| RD_697328510164_000 | computation | Reference Data From Materials Project: {formula:Cs2MgH8(CO5)2,spaceGroup:Pbca,id:mp-733936} |
| RD_697619202068_000 | computation | Reference Data From Materials Project: {formula:Cs2LiIr(CN)6,spaceGroup:Fm-3m,id:mp-574653} |
| RD_698157087608_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:P2_1/c,id:mp-762005} |
| RD_698374060589_000 | computation | CTi in AFLOW crystal prototype AB2_cF48_227_c_e (CTi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_698453122296_000 | computation | Reference Data From Materials Project: {formula:TbAg3H6C6(N2O)3,spaceGroup:P6_3/mcm,id:mp-23772} |
| RD_698985544915_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_699042900749_000 | computation | Reference Data From Materials Project: {formula:Y2C3,spaceGroup:I-43d,id:mp-1695} |
| RD_699597567489_000 | computation | Reference Data From Materials Project: {formula:CoH6C2S2N2O3,spaceGroup:C2/c,id:mp-743619} |
| RD_700004753209_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_700211899645_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-20164} |
| RD_700458084639_000 | computation | Reference Data From Materials Project: {formula:Fe2(CO3)3,spaceGroup:R3,id:mp-763595} |
| RD_700507144521_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P1,id:mp-769701} |
| RD_700664333180_000 | computation | Reference Data From Materials Project: {formula:CSCl2,spaceGroup:P2_1/c,id:mp-554711} |
| RD_700786292675_000 | computation | Reference Data From Materials Project: {formula:SrH12C4S4(NO4)2,spaceGroup:P2_1/c,id:mp-559027} |
| RD_700868854032_000 | computation | Reference Data From Materials Project: {formula:CdC2(SN)2,spaceGroup:P2_1/c,id:mp-540903} |
| RD_701269683498_000 | computation | Reference Data From Materials Project: {formula:ScRu3C,spaceGroup:Pm-3m,id:mp-7130} |
| RD_701313297338_000 | computation | CO in AFLOW crystal prototype AB2_oC12_64_a_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_701624177956_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:Cmcm,id:mp-6070} |
| RD_701731860118_000 | computation | Reference Data From Materials Project: {formula:SiBHC3NCl2,spaceGroup:P2_1/c,id:mp-698440} |
| RD_702034492420_000 | computation | Reference Data From Materials Project: {formula:NiH16C2S3N6O7,spaceGroup:P2_1/m,id:mp-743836} |
| RD_702112406301_000 | computation | Reference Data From Materials Project: {formula:Ti3SiC2,spaceGroup:P6_3/mmc,id:mp-5659} |
| RD_702434642629_000 | computation | Reference Data From Materials Project: {formula:Nd3TlC,spaceGroup:Pm-3m,id:mp-21854} |
| RD_702642717919_000 | computation | Reference Data From Materials Project: {formula:FeAg3(CN)6,spaceGroup:P-31m,id:mp-568663} |
| RD_702707049761_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:R3,id:mp-552623} |
| RD_703037662921_000 | computation | Reference Data From Materials Project: {formula:H9C2N7O6,spaceGroup:Pca2_1,id:mp-734137} |
| RD_703084624237_000 | computation | Reference Data From Materials Project: {formula:HfC,spaceGroup:Fm-3m,id:mp-21075} |
| RD_703105998905_000 | computation | Reference Data From Materials Project: {formula:H14C5(SN)2,spaceGroup:P2_1/c,id:mp-557333} |
| RD_703377206582_000 | computation | Reference Data From Materials Project: {formula:Li12Cr3FeP4(CO7)4,spaceGroup:Pm,id:mp-767736} |
| RD_703388329608_000 | computation | Reference Data From Materials Project: {formula:Mo2H3(CO2)4,spaceGroup:P2_12_12_1,id:mp-743952} |
| RD_703646024390_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2P(CO4)4,spaceGroup:Fddd,id:mp-779878} |
| RD_703848463475_000 | computation | Reference Data From Materials Project: {formula:Na2PdC2,spaceGroup:P-3m1,id:mp-4823} |
| RD_704212487811_000 | computation | Reference Data From Materials Project: {formula:C2SeS2O7F6,spaceGroup:P2_1/c,id:mp-557877} |
| RD_704237471556_000 | computation | Reference Data From Materials Project: {formula:KLi2MnPCO7,spaceGroup:P2_1,id:mp-764310} |
| RD_704249896042_000 | computation | Reference Data From Materials Project: {formula:Ti3SnC2,spaceGroup:P6_3/mmc,id:mp-21023} |
| RD_704664347071_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:P6_322,id:mp-13154} |
| RD_704677750792_000 | computation | Reference Data From Materials Project: {formula:SrC2,spaceGroup:I4/mmm,id:mp-2630} |
| RD_704780272481_000 | computation | Reference Data From Materials Project: {formula:H10C5SeS2BrN3,spaceGroup:Pbca,id:mp-600217} |
| RD_704930970780_000 | computation | Reference Data From Materials Project: {formula:Y3InC,spaceGroup:Pm-3m,id:mp-19817} |
| RD_704943143102_000 | computation | Reference Data From Materials Project: {formula:Er3InC,spaceGroup:Pm-3m,id:mp-10275} |
| RD_705354159634_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_705498065785_000 | computation | Reference Data From Materials Project: {formula:SbHCSO3F8,spaceGroup:P2_1/c,id:mp-695900} |
| RD_705648144124_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:P2_1ma,id:mp-721896} |
| RD_705992309490_000 | computation | Reference Data From Materials Project: {formula:LaNi2B2C,spaceGroup:I4/mmm,id:mp-568083} |
| RD_706263371888_000 | computation | Reference Data From Materials Project: {formula:Fe5C2,spaceGroup:C2/c,id:mp-2794} |
| RD_706492823614_000 | computation | Reference Data From Materials Project: {formula:Al4C3,spaceGroup:P1,id:mp-743752} |
| RD_706890887310_000 | computation | Reference Data From Materials Project: {formula:C20Cl3,spaceGroup:C2/c,id:mp-646122} |
| RD_706927578581_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Sb7C12,spaceGroup:Fm-3m,id:mp-582023} |
| RD_707556718388_000 | computation | Reference Data From Materials Project: {formula:ZnH12C2(N3Cl2)2,spaceGroup:P-1,id:mp-707960} |
| RD_707911513733_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6m2,id:mp-648988} |
| RD_708165523021_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2ClO6,spaceGroup:Fd3,id:mp-23653} |
| RD_708181183242_000 | computation | Reference Data From Materials Project: {formula:SrC2(SN)2,spaceGroup:C2/c,id:mp-10927} |
| RD_708510341725_000 | computation | Reference Data From Materials Project: {formula:Re2H6PbC(NO5)2,spaceGroup:P2_1/c,id:mp-720266} |
| RD_709086674341_000 | computation | Reference Data From Materials Project: {formula:CO,spaceGroup:P2_13,id:mp-11875} |
| RD_709196910506_000 | computation | Reference Data From Materials Project: {formula:Na6V2As(CO4)4,spaceGroup:Fd3,id:mp-850910} |
| RD_709262101077_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:Fm-3m,id:mp-2746} |
| RD_709741703409_000 | computation | Reference Data From Materials Project: {formula:CS5N5O3F,spaceGroup:P-1,id:mp-558959} |
| RD_710119188922_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:C2/c,id:mp-768253} |
| RD_710140589879_000 | computation | Reference Data From Materials Project: {formula:TaRu3C,spaceGroup:Pm-3m,id:mp-22087} |
| RD_710219250108_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P1,id:mp-759711} |
| RD_710657994257_000 | computation | Reference Data From Materials Project: {formula:Li2CO3,spaceGroup:C2/c,id:mp-3054} |
| RD_711410361830_000 | computation | Reference Data From Materials Project: {formula:Na2Li4Ni2C4SO16,spaceGroup:Fddd,id:mp-765655} |
| RD_711913818104_000 | computation | Reference Data From Materials Project: {formula:PH9AuC3ClO3,spaceGroup:Pbca,id:mp-555921} |
| RD_712019771824_000 | computation | Reference Data From Materials Project: {formula:Na3NiAsCO7,spaceGroup:P2_1/m,id:mp-771547} |
| RD_712166969063_000 | computation | Reference Data From Materials Project: {formula:Mo(CO)6,spaceGroup:Pcmn,id:mp-25082} |
| RD_712277869246_000 | computation | Reference Data From Materials Project: {formula:SmB2Rh2C,spaceGroup:I4/mmm,id:mp-567077} |
| RD_712465868782_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:Pc,id:mp-767036} |
| RD_712701276634_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_712993249514_000 | computation | Reference Data From Materials Project: {formula:HfC,spaceGroup:Fm-3m,id:mp-21075} |
| RD_712999776501_000 | computation | Reference Data From Materials Project: {formula:Y21B7(C7I9)2,spaceGroup:P-1,id:mp-680189} |
| RD_713261037346_000 | computation | Reference Data From Materials Project: {formula:Bi2CO5,spaceGroup:Pn2_1a,id:mp-556210} |
| RD_713450462427_000 | computation | Reference Data From Materials Project: {formula:NaC,spaceGroup:Immm,id:mp-11180} |
| RD_713616116657_000 | computation | Reference Data From Materials Project: {formula:Na2H6PtC4N4O3,spaceGroup:P-1,id:mp-720849} |
| RD_713802834558_000 | computation | Reference Data From Materials Project: {formula:ZnB2(CN)8,spaceGroup:P-3m1,id:mp-569303} |
| RD_713985873860_000 | computation | Reference Data From Materials Project: {formula:Ta2CS2,spaceGroup:P-3m1,id:mp-559976} |
| RD_714022588750_000 | computation | Reference Data From Materials Project: {formula:ScCrC2,spaceGroup:P6_3/mmc,id:mp-4992} |
| RD_714333974461_000 | computation | Reference Data From Materials Project: {formula:KNbPCO7,spaceGroup:P2_1,id:mp-767415} |
| RD_714507710230_000 | computation | Reference Data From Materials Project: {formula:CuH8C6(N3O)2,spaceGroup:C2/m,id:mp-583429} |
| RD_715032852692_000 | computation | CMn in AFLOW crystal prototype A6B23_cF116_225_e_acfh (Cr23C6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_715518501361_000 | computation | Reference Data From Materials Project: {formula:W6CCl18,spaceGroup:P-62c,id:mp-30295} |
| RD_715965765507_000 | computation | Reference Data From Materials Project: {formula:CoH9C4NO6,spaceGroup:Pnma,id:mp-743542} |
| RD_716343726763_000 | computation | Reference Data From Materials Project: {formula:K4CO6,spaceGroup:P1,id:mp-675766} |
| RD_716795953508_000 | computation | Reference Data From Materials Project: {formula:CNCl,spaceGroup:Pmmn,id:mp-27502} |
| RD_716796336803_000 | computation | Reference Data From Materials Project: {formula:Cs2PdC2,spaceGroup:P-3m1,id:mp-505824} |
| RD_717227362279_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(CO3)4,spaceGroup:P2_1,id:mp-762889} |
| RD_717327803510_000 | computation | Reference Data From Materials Project: {formula:Gd3CCl3,spaceGroup:I4_132,id:mp-28133} |
| RD_717840609394_000 | computation | Reference Data From Materials Project: {formula:Os(CO)4,spaceGroup:P2_1/c,id:mp-640748} |
| RD_717968624059_000 | computation | Reference Data From Materials Project: {formula:FeP2H24C8S4NClO4,spaceGroup:P-1,id:mp-744839} |
| RD_717984238073_000 | computation | Reference Data From Materials Project: {formula:W2CCl8,spaceGroup:Pbca,id:mp-30117} |