An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_315329526120_000 | computation | Reference Data From Materials Project: {formula:KPrPCO7,spaceGroup:P2_1,id:mp-755031} |
| RD_315413307505_000 | computation | Reference Data From Materials Project: {formula:MnH19C6I3N2,spaceGroup:P2_1/c,id:mp-738687} |
| RD_315588840153_000 | computation | Reference Data From Materials Project: {formula:H8C3(NO)4,spaceGroup:P2_1/c,id:mp-708965} |
| RD_316150186816_000 | computation | Reference Data From Materials Project: {formula:OsC3IO3,spaceGroup:P2_1/m,id:mp-608354} |
| RD_316321464424_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:P1,id:mp-770422} |
| RD_316345087731_000 | computation | Reference Data From Materials Project: {formula:Na2Bi2C4SO16,spaceGroup:Fddd,id:mp-768876} |
| RD_316586896880_000 | computation | Reference Data From Materials Project: {formula:Ti2CdC,spaceGroup:P6_3/mmc,id:mp-9961} |
| RD_316604739043_000 | computation | Reference Data From Materials Project: {formula:Rb2LiFe(CN)6,spaceGroup:P2_1/c,id:mp-17241} |
| RD_316622067570_000 | computation | Reference Data From Materials Project: {formula:Na3MnPCO7,spaceGroup:P2_1/m,id:mp-19261} |
| RD_316720295179_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770265} |
| RD_316722438220_000 | computation | Reference Data From Materials Project: {formula:La4C2Br5,spaceGroup:Immm,id:mp-569873} |
| RD_316759556901_000 | computation | Reference Data From Materials Project: {formula:Al(CN)3,spaceGroup:P-42_1m,id:mp-35327} |
| RD_316868941716_000 | computation | Reference Data From Materials Project: {formula:HgH10C3I3N,spaceGroup:P2_1/c,id:mp-569533} |
| RD_316869595880_000 | computation | Reference Data From Materials Project: {formula:Ce3PbC,spaceGroup:Pm-3m,id:mp-20550} |
| RD_316880955682_000 | computation | Reference Data From Materials Project: {formula:NaH3C4S4(OF)12,spaceGroup:I2_13,id:mp-709432} |
| RD_317062359059_000 | computation | Reference Data From Materials Project: {formula:CeRhC2,spaceGroup:P4_3,id:mp-637637} |
| RD_317925473726_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-770077} |
| RD_317991341962_000 | computation | Reference Data From Materials Project: {formula:Na2CS3,spaceGroup:C2/c,id:mp-28810} |
| RD_318017085478_000 | computation | Reference Data From Materials Project: {formula:DyFeH8C6(N3O2)2,spaceGroup:Cmcm,id:mp-745208} |
| RD_318149134854_000 | computation | Reference Data From Materials Project: {formula:VH8C2NO3,spaceGroup:P-1,id:mp-746681} |
| RD_318445846107_000 | computation | Reference Data From Materials Project: {formula:Na5ScH4(C2O7)2,spaceGroup:P-42_1c,id:mp-24144} |
| RD_318587781508_000 | computation | Reference Data From Materials Project: {formula:NdH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-543032} |
| RD_318902480759_000 | computation | Reference Data From Materials Project: {formula:Os3C10SO10,spaceGroup:P-1,id:mp-621927} |
| RD_318941515749_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_319328471088_000 | computation | Reference Data From Materials Project: {formula:ZrH14C2(N4F3)2,spaceGroup:P2_1/c,id:mp-722263} |
| RD_319410062537_000 | computation | Reference Data From Materials Project: {formula:Gd3(MnC3)2,spaceGroup:P6_3/m,id:mp-28826} |
| RD_319565204197_000 | computation | Reference Data From Materials Project: {formula:NaNdPCO7,spaceGroup:P2_1,id:mp-767688} |
| RD_320085176170_000 | computation | Reference Data From Materials Project: {formula:Nd2C3,spaceGroup:I-43d,id:mp-1800} |
| RD_320173876534_000 | computation | Reference Data From Materials Project: {formula:Cd(CO2)2,spaceGroup:P2_1/c,id:mp-555064} |
| RD_320189693117_000 | computation | Reference Data From Materials Project: {formula:RbCuC2,spaceGroup:P4_2/mmc,id:mp-5425} |
| RD_320397093765_000 | computation | Reference Data From Materials Project: {formula:EuRh3C,spaceGroup:Pm-3m,id:mp-21076} |
| RD_320464071286_000 | computation | Reference Data From Materials Project: {formula:Dy3GaC,spaceGroup:Pm-3m,id:mp-20922} |
| RD_320711249556_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7140} |
| RD_320856694997_000 | computation | Reference Data From Materials Project: {formula:LuH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540955} |
| RD_321161549079_000 | computation | Reference Data From Materials Project: {formula:LaH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540953} |
| RD_321213571668_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1,id:mp-769584} |
| RD_321410380104_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_321656072657_000 | computation | CFe in AFLOW crystal prototype AB3_hP8_182_c_g (metal-boride; B1Fe3, ICSD #184958). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_322037631086_000 | computation | Reference Data From Materials Project: {formula:Rb2BaPt2(CN)8,spaceGroup:P4/mmm,id:mp-637582} |
| RD_322296468093_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:P2_1/c,id:mp-23993} |
| RD_322588738175_000 | computation | Reference Data From Materials Project: {formula:EuC10,spaceGroup:Im3,id:mp-581000} |
| RD_322849348087_000 | computation | Reference Data From Materials Project: {formula:KPH5C2S2(NO)3,spaceGroup:P-1,id:mp-541083} |
| RD_323152110606_000 | computation | CO in AFLOW crystal prototype AB_hR16_161_ab_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_323187273014_000 | computation | Reference Data From Materials Project: {formula:YRh3C,spaceGroup:Pm-3m,id:mp-22120} |
| RD_323313358065_000 | computation | Reference Data From Materials Project: {formula:Na2CoSiCO7,spaceGroup:P2_1/m,id:mp-771417} |
| RD_323614587876_000 | computation | Reference Data From Materials Project: {formula:Ho3GaC,spaceGroup:Pm-3m,id:mp-10279} |
| RD_323719839193_000 | computation | Reference Data From Materials Project: {formula:MgP2H20C4(N2O3)4,spaceGroup:P2_1/c,id:mp-504807} |
| RD_323742586145_000 | computation | Reference Data From Materials Project: {formula:Na2LiFePCO7,spaceGroup:Pc,id:mp-773678} |
| RD_323789924922_000 | computation | Reference Data From Materials Project: {formula:Mn2H30C9N3Cl7,spaceGroup:P6_3mc,id:mp-568698} |
| RD_324029352647_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P1,id:mp-770233} |
| RD_324135244371_000 | computation | Reference Data From Materials Project: {formula:Al7(CN)3,spaceGroup:P6_3mc,id:mp-569102} |
| RD_324135361611_000 | computation | CV in AFLOW crystal prototype A5B6_hP33_151_3a2b_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_324155077177_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P2_1/m,id:mp-769495} |
| RD_324829615559_000 | computation | Reference Data From Materials Project: {formula:VH10(CO5)2,spaceGroup:P2_1/c,id:mp-762849} |
| RD_324976964551_000 | computation | Reference Data From Materials Project: {formula:Na2FeCSO7,spaceGroup:P2_1/m,id:mp-771482} |
| RD_325010836717_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO4)2,spaceGroup:P2_1/c,id:mp-763553} |
| RD_325180679750_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1,id:mp-775230} |
| RD_325201369723_000 | computation | Reference Data From Materials Project: {formula:Y4CI5,spaceGroup:C2/m,id:mp-23382} |
| RD_325242733737_000 | computation | Reference Data From Materials Project: {formula:B11H9C(Br3O2)2,spaceGroup:P2_1/c,id:mp-707494} |
| RD_325277889623_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:F-43m,id:mp-8062} |
| RD_325375253559_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:Pbnm,id:mp-735023} |
| RD_325487741727_000 | computation | Reference Data From Materials Project: {formula:AsC4S4N4Cl2O2F5,spaceGroup:P2_1/c,id:mp-555067} |
| RD_325621890502_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773350} |
| RD_325932545821_000 | computation | Reference Data From Materials Project: {formula:KCN,spaceGroup:P1,id:mp-676693} |
| RD_326003750724_000 | computation | Reference Data From Materials Project: {formula:Sc2AlC,spaceGroup:P6_3/mmc,id:mp-13070} |
| RD_326120597896_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3/mmc,id:mp-567748} |
| RD_326147057874_000 | computation | Reference Data From Materials Project: {formula:BC2N,spaceGroup:P2_122,id:mp-30148} |
| RD_326173939155_000 | computation | Reference Data From Materials Project: {formula:LiVPCO7,spaceGroup:P2_1/m,id:mp-769671} |
| RD_326314186914_000 | computation | Reference Data From Materials Project: {formula:CaC2(SN)2,spaceGroup:C2/c,id:mp-11009} |
| RD_326523302128_000 | computation | Reference Data From Materials Project: {formula:Co2PH2CO7,spaceGroup:P2_1/c,id:mp-25736} |
| RD_326815571841_000 | computation | Reference Data From Materials Project: {formula:B4COF6,spaceGroup:P2_1/c,id:mp-553954} |
| RD_326839272622_000 | computation | Reference Data From Materials Project: {formula:Na4Co2P(CO4)4,spaceGroup:Fddd,id:mp-771217} |
| RD_326889629820_000 | computation | Reference Data From Materials Project: {formula:MnC6S2NO5F6,spaceGroup:Pmcn,id:mp-616425} |
| RD_327026558224_000 | computation | Reference Data From Materials Project: {formula:Nb8Zn4C3,spaceGroup:Fd-3m,id:mp-672681} |
| RD_327340234394_000 | computation | Reference Data From Materials Project: {formula:KAg(CN)2,spaceGroup:P-31c,id:mp-582994} |
| RD_327493850893_000 | computation | Reference Data From Materials Project: {formula:Ce10(B3C4)3,spaceGroup:P4_12_12,id:mp-569274} |
| RD_327631524273_000 | computation | Reference Data From Materials Project: {formula:SbCNCl4O,spaceGroup:P6_3/m,id:mp-557961} |
| RD_328297553686_000 | computation | Reference Data From Materials Project: {formula:Fe2C,spaceGroup:Pmnn,id:mp-1871} |
| RD_328386930479_000 | computation | Reference Data From Materials Project: {formula:MnH12C2(NCl2)2,spaceGroup:P4_2/ncm,id:mp-569124} |
| RD_328389503658_000 | computation | Reference Data From Materials Project: {formula:K2CoPCO7,spaceGroup:P2_1/m,id:mp-773463} |
| RD_329081033986_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:Cm,id:mp-27249} |
| RD_329145578716_000 | computation | Reference Data From Materials Project: {formula:CdH20C2S2(NO2)6,spaceGroup:P-1,id:mp-690848} |
| RD_329382870483_000 | computation | Reference Data From Materials Project: {formula:Ba3(Ge2C)2,spaceGroup:Ibam,id:mp-675489} |
| RD_329499205826_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_329510209355_000 | computation | Reference Data From Materials Project: {formula:NaBiCSO7,spaceGroup:P2_1,id:mp-770332} |
| RD_329701159547_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-775561} |
| RD_329728006815_000 | computation | Reference Data From Materials Project: {formula:Co3C9SO9,spaceGroup:P-1,id:mp-704489} |
| RD_329801609112_000 | computation | CFe in AFLOW crystal prototype AB4_mP10_11_e_4e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_329921224112_000 | computation | Reference Data From Materials Project: {formula:La7C3I10,spaceGroup:P-1,id:mp-567729} |
| RD_330094842835_000 | computation | CV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_330176043816_000 | computation | Reference Data From Materials Project: {formula:CSN2OF2,spaceGroup:P-1,id:mp-648193} |
| RD_330262929324_000 | computation | Reference Data From Materials Project: {formula:Na2LiCuPCO7,spaceGroup:P2_1/m,id:mp-776432} |
| RD_331294324587_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:F222,id:mp-767754} |
| RD_332370994095_000 | computation | Reference Data From Materials Project: {formula:Gd2CI,spaceGroup:P6_3/mmc,id:mp-28724} |
| RD_332587654461_000 | computation | Reference Data From Materials Project: {formula:Co6C13(SeO6)2,spaceGroup:Cc,id:mp-706566} |
| RD_332640876752_000 | computation | Reference Data From Materials Project: {formula:SnH21C7S4N(O3F)2,spaceGroup:P-1,id:mp-554187} |
| RD_332746593390_000 | computation | Reference Data From Materials Project: {formula:La3InC,spaceGroup:Pm-3m,id:mp-29056} |
| RD_332826529258_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-771467} |
| RD_333595794923_000 | computation | Reference Data From Materials Project: {formula:RbC8,spaceGroup:Fddd,id:mp-568643} |
| RD_333698937445_000 | computation | Reference Data From Materials Project: {formula:SbH6C(NCl2)3,spaceGroup:P2_1/c,id:mp-703545} |
| RD_333830577950_000 | computation | Reference Data From Materials Project: {formula:H8C2IN,spaceGroup:C2/m,id:mp-644101} |
| RD_334687761978_000 | computation | Reference Data From Materials Project: {formula:LiSnPCO7,spaceGroup:P2_1/m,id:mp-775916} |
| RD_335039512354_000 | computation | Reference Data From Materials Project: {formula:K2MoH2(CO4)2,spaceGroup:P2_1/c,id:mp-566838} |
| RD_335425207155_000 | computation | Reference Data From Materials Project: {formula:NiH6C2(SN2)2,spaceGroup:Cm,id:mp-686710} |
| RD_335969724339_000 | computation | Reference Data From Materials Project: {formula:Pr3GaC,spaceGroup:Pm-3m,id:mp-8368} |
| RD_336710925694_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3/mmc,id:mp-4798} |
| RD_336938372443_000 | computation | Reference Data From Materials Project: {formula:Li6FeCoP2(CO7)2,spaceGroup:Pm,id:mp-767298} |
| RD_337444052641_000 | computation | Reference Data From Materials Project: {formula:BaZnCO3F2,spaceGroup:P6_3/m,id:mp-11166} |
| RD_337510882786_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_337677151421_000 | computation | Reference Data From Materials Project: {formula:Pr2C(NO)2,spaceGroup:P-3m1,id:mp-9497} |
| RD_338355760297_000 | computation | Reference Data From Materials Project: {formula:CSNOF5,spaceGroup:P-1,id:mp-672266} |
| RD_338382979453_000 | computation | Reference Data From Materials Project: {formula:H4CN5Cl,spaceGroup:Cc,id:mp-696231} |
| RD_338726298454_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_338749233608_000 | computation | Reference Data From Materials Project: {formula:NaH2CSO4F3,spaceGroup:P2_1/c,id:mp-601228} |
| RD_338762772090_000 | computation | Reference Data From Materials Project: {formula:LiCuPCO7,spaceGroup:P2_1,id:mp-25466} |
| RD_339152019673_000 | computation | Reference Data From Materials Project: {formula:Li6Fe2C4SO16,spaceGroup:Fd3,id:mp-770599} |
| RD_339184074750_000 | computation | Reference Data From Materials Project: {formula:Ta2C,spaceGroup:P-3m1,id:mp-7088} |
| RD_339218640688_000 | computation | C in AFLOW crystal prototype A_hP2_191_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_339308234153_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3802} |
| RD_339362568756_000 | computation | CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_339471537484_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/m,id:mp-25638} |
| RD_339730016613_000 | computation | Reference Data From Materials Project: {formula:SnPt3C,spaceGroup:Pm-3m,id:mp-20446} |
| RD_339883653451_000 | computation | Reference Data From Materials Project: {formula:CuCSN,spaceGroup:R3m,id:mp-672285} |
| RD_339997092129_000 | computation | Reference Data From Materials Project: {formula:KZrPCO7,spaceGroup:P2_1,id:mp-757002} |
| RD_340089128274_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P-43m,id:mp-546320} |
| RD_340611674798_000 | computation | Reference Data From Materials Project: {formula:CeCr2Si2C,spaceGroup:P4/mmm,id:mp-6258} |
| RD_340611991149_000 | computation | Reference Data From Materials Project: {formula:TeH14C2(NO2)4,spaceGroup:C2/c,id:mp-758675} |
| RD_340735616811_000 | computation | Reference Data From Materials Project: {formula:CoAu2(CN)4,spaceGroup:P6_422,id:mp-570037} |
| RD_340980228213_000 | computation | Reference Data From Materials Project: {formula:Tl2Ni(CN)4,spaceGroup:P2_1/c,id:mp-569704} |
| RD_341098717859_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2P(CO4)4,spaceGroup:Fd3,id:mp-780894} |
| RD_341142557423_000 | computation | Reference Data From Materials Project: {formula:Ho3InC,spaceGroup:Pm-3m,id:mp-10356} |
| RD_341151036123_000 | computation | Reference Data From Materials Project: {formula:NaH2C2N3O,spaceGroup:P-62c,id:mp-758632} |
| RD_341171121018_000 | computation | Reference Data From Materials Project: {formula:Tm3GaC,spaceGroup:Pm-3m,id:mp-10351} |
| RD_341442242299_000 | computation | Reference Data From Materials Project: {formula:LiB(CN)4,spaceGroup:P-43m,id:mp-13590} |
| RD_341545810869_000 | computation | Reference Data From Materials Project: {formula:Tb12(OsC3)5,spaceGroup:P-62m,id:mp-541859} |
| RD_341826273334_000 | computation | Reference Data From Materials Project: {formula:KDyH2C2SO9,spaceGroup:P2_1/c,id:mp-605166} |
| RD_341907502795_000 | computation | Reference Data From Materials Project: {formula:DyNiC2,spaceGroup:C2mm,id:mp-4587} |
| RD_342345096095_000 | computation | Reference Data From Materials Project: {formula:Li2TiPCO7,spaceGroup:P2_1/m,id:mp-25400} |
| RD_342358383286_000 | computation | Reference Data From Materials Project: {formula:B2H10C2NClO3,spaceGroup:P-1,id:mp-554598} |
| RD_342449160715_000 | computation | Reference Data From Materials Project: {formula:Ta3AlC2,spaceGroup:P6_3/mmc,id:mp-569568} |
| RD_342834217528_000 | computation | Reference Data From Materials Project: {formula:La4C2Cl5,spaceGroup:Immm,id:mp-569637} |
| RD_342918551434_000 | computation | Reference Data From Materials Project: {formula:NaSbPCO7,spaceGroup:P2_1,id:mp-768121} |
| RD_343000073862_000 | computation | Reference Data From Materials Project: {formula:CuH6CN2O3,spaceGroup:P2_1/c,id:mp-24362} |
| RD_343022286735_000 | computation | C in AFLOW crystal prototype A_oC8_67_m. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_343031993305_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2As(CO4)4,spaceGroup:Fd3,id:mp-781671} |
| RD_343080240190_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568735} |
| RD_343521957592_000 | computation | Reference Data From Materials Project: {formula:CeBC,spaceGroup:P2_12_12_1,id:mp-639306} |
| RD_343640599820_000 | computation | Reference Data From Materials Project: {formula:BaCa(CO3)2,spaceGroup:P2_1,id:mp-644852} |
| RD_343862435883_000 | computation | Reference Data From Materials Project: {formula:PaC,spaceGroup:Fm-3m,id:mp-567580} |
| RD_344206135651_000 | computation | C in AFLOW crystal prototype A_oC16_65_mn. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_344275954058_000 | computation | Reference Data From Materials Project: {formula:ZnH3CNO3,spaceGroup:P2_1cn,id:mp-604229} |
| RD_344463307655_000 | computation | Reference Data From Materials Project: {formula:OsC,spaceGroup:P-6m2,id:mp-7142} |
| RD_345070997266_000 | computation | Reference Data From Materials Project: {formula:H(CO)2,spaceGroup:P2_1/m,id:mp-23680} |
| RD_345473673870_000 | computation | Reference Data From Materials Project: {formula:H5C2ClO,spaceGroup:P2_1/c,id:mp-559535} |
| RD_346481460611_000 | computation | Reference Data From Materials Project: {formula:Co4Sn(CO)16,spaceGroup:F-43c,id:mp-653460} |
| RD_346551025004_000 | computation | Reference Data From Materials Project: {formula:BMo2C,spaceGroup:Cmcm,id:mp-4472} |
| RD_346786196275_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:P-43m,id:mp-605824} |
| RD_347388700224_000 | computation | Reference Data From Materials Project: {formula:Fe21(MoC3)2,spaceGroup:Fm-3m,id:mp-641587} |
| RD_347448925787_000 | computation | CN in AFLOW crystal prototype A3B4_cP7_215_c_e (carbo-nitride; C3N4, ICSD #41951). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_347740255198_000 | computation | Reference Data From Materials Project: {formula:Na2TiPCO7,spaceGroup:P2_1/m,id:mp-767550} |
| RD_347754004884_000 | computation | Reference Data From Materials Project: {formula:Os4C13S2O13,spaceGroup:P2_1/c,id:mp-648263} |
| RD_348457591262_000 | computation | Reference Data From Materials Project: {formula:YC2,spaceGroup:I4/mmm,id:mp-313} |
| RD_348672133691_000 | computation | Reference Data From Materials Project: {formula:Ce21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-647805} |
| RD_348754572120_000 | computation | Reference Data From Materials Project: {formula:Mn3W3C,spaceGroup:Fd-3m,id:mp-15813} |
| RD_348901769127_000 | computation | Reference Data From Materials Project: {formula:NiH12C4(N2O3)2,spaceGroup:P-3m1,id:mp-600351} |
| RD_348932083064_000 | computation | Reference Data From Materials Project: {formula:NaH3CN4O,spaceGroup:Pmcm,id:mp-690653} |
| RD_348952541621_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2C4SO16,spaceGroup:Fd3,id:mp-769413} |
| RD_349363099327_000 | computation | Reference Data From Materials Project: {formula:Li2VSiCO7,spaceGroup:P2_1/m,id:mp-773697} |
| RD_349496902978_000 | computation | C in AFLOW crystal prototype A_hP2_191_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_350300777778_000 | computation | Reference Data From Materials Project: {formula:PCN2Cl3,spaceGroup:P2_1/c,id:mp-679969} |
| RD_350782627560_000 | computation | Reference Data From Materials Project: {formula:BaCSNCl,spaceGroup:P2_1/m,id:mp-556856} |
| RD_351108113385_000 | computation | Reference Data From Materials Project: {formula:Na2CuH4(C2O5)2,spaceGroup:P-1,id:mp-722243} |
| RD_351137597988_000 | computation | Reference Data From Materials Project: {formula:YH2C4O9,spaceGroup:P4_2/n,id:mp-698287} |
| RD_351245407888_000 | computation | Reference Data From Materials Project: {formula:SiH17C11N,spaceGroup:P-1,id:mp-571097} |
| RD_351276203723_000 | computation | Reference Data From Materials Project: {formula:Ca4Al2H22CO20,spaceGroup:P1,id:mp-707897} |
| RD_351698401140_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/m,id:mp-25612} |
| RD_351717020329_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:C222_1,id:mp-548403} |
| RD_352105489563_000 | computation | Reference Data From Materials Project: {formula:GdRh3C,spaceGroup:Pm-3m,id:mp-20182} |
| RD_352163664490_000 | computation | Reference Data From Materials Project: {formula:KTl(CN)4,spaceGroup:I4_1/a,id:mp-12334} |
| RD_352231922662_000 | computation | Reference Data From Materials Project: {formula:Lu3TlC,spaceGroup:Pm-3m,id:mp-10607} |
| RD_352722067333_000 | computation | Reference Data From Materials Project: {formula:MnH9CNCl3O2,spaceGroup:P2_1/c,id:mp-743948} |
| RD_352734104169_000 | computation | Reference Data From Materials Project: {formula:CS2(NCl)3,spaceGroup:P-1,id:mp-560879} |
| RD_352904390967_000 | computation | Reference Data From Materials Project: {formula:CuC2S2(OF)6,spaceGroup:P-1,id:mp-555656} |
| RD_352909339141_000 | computation | Reference Data From Materials Project: {formula:ZnHg2H14C4N6O13,spaceGroup:C2/c,id:mp-540575} |
| RD_352981965252_000 | computation | Reference Data From Materials Project: {formula:LiFeCO4,spaceGroup:Ccc2,id:mp-762000} |
| RD_353067528363_000 | computation | Reference Data From Materials Project: {formula:ZnH8(CO2)4,spaceGroup:C2/c,id:mp-698274} |
| RD_353380417687_000 | computation | Reference Data From Materials Project: {formula:BaMnCO3F2,spaceGroup:P6_3/m,id:mp-19054} |
| RD_353867712681_000 | computation | Reference Data From Materials Project: {formula:K2CoH8(CO5)2,spaceGroup:P2_1/c,id:mp-25679} |
| RD_354091291416_000 | computation | Reference Data From Materials Project: {formula:C17F5,spaceGroup:P2_1/m,id:mp-644802} |
| RD_354140915566_000 | computation | Reference Data From Materials Project: {formula:Li2MnCO4,spaceGroup:P2_1/c,id:mp-762177} |
| RD_354396511152_000 | computation | Reference Data From Materials Project: {formula:BeCN2,spaceGroup:I-42d,id:mp-15703} |
| RD_354398954475_000 | computation | Reference Data From Materials Project: {formula:La2Si4CN6,spaceGroup:Pmnb,id:mp-579616} |
| RD_354722083187_000 | computation | Reference Data From Materials Project: {formula:MoH18C5(NO)4,spaceGroup:P2_13,id:mp-868119} |
| RD_355089084948_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2C4SO16,spaceGroup:Fd3,id:mp-770525} |
| RD_355090040915_000 | computation | Reference Data From Materials Project: {formula:LaH6Au3C6(N2O)3,spaceGroup:P6_3/mcm,id:mp-542688} |
| RD_355100694372_000 | computation | Reference Data From Materials Project: {formula:Sr2VCO3F5,spaceGroup:P2_1/c,id:mp-767245} |
| RD_355156072668_000 | computation | Reference Data From Materials Project: {formula:TlCo(CO)4,spaceGroup:P2_13,id:mp-18789} |
| RD_355195343018_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3(CO3)3,spaceGroup:P1,id:mp-762515} |
| RD_355724999535_000 | computation | Reference Data From Materials Project: {formula:Mn2In(CO)9,spaceGroup:I4_1/a,id:mp-643670} |
| RD_355727490508_000 | computation | Reference Data From Materials Project: {formula:ZnH6C2(NO)4,spaceGroup:Pc,id:mp-706627} |
| RD_355815984673_000 | computation | Reference Data From Materials Project: {formula:KHCO3,spaceGroup:P-1,id:mp-23724} |
| RD_356149156933_000 | computation | Reference Data From Materials Project: {formula:VC,spaceGroup:Fm-3m,id:mp-1282} |
| RD_356297504102_000 | computation | Reference Data From Materials Project: {formula:P2H19C6I2NCl4,spaceGroup:P2_1/c,id:mp-567256} |
| RD_356417906514_000 | computation | Reference Data From Materials Project: {formula:ThC2,spaceGroup:Pa3,id:mp-10720} |
| RD_356654863230_000 | computation | Reference Data From Materials Project: {formula:TeC8(OF3)4,spaceGroup:P-1,id:mp-556053} |
| RD_356800567532_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:P1,id:mp-776561} |
| RD_357003848193_000 | computation | Reference Data From Materials Project: {formula:Sr2FeCO3F5,spaceGroup:P2_1/c,id:mp-767846} |
| RD_357024499142_000 | computation | Reference Data From Materials Project: {formula:DyC2,spaceGroup:I4/mmm,id:mp-541840} |
| RD_357049128899_000 | computation | Reference Data From Materials Project: {formula:Cs2PtC2,spaceGroup:P-3m1,id:mp-505825} |
| RD_357216587596_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/c,id:mp-767854} |
| RD_357247530732_000 | computation | Reference Data From Materials Project: {formula:Ce5B4C5,spaceGroup:Pc2_1n,id:mp-680054} |
| RD_357308433776_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_357353601250_000 | computation | Reference Data From Materials Project: {formula:Co2W4C,spaceGroup:Fd-3m,id:mp-640163} |
| RD_357381304182_000 | computation | Reference Data From Materials Project: {formula:SbTe6H12C4N(OF5)6,spaceGroup:C2/c,id:mp-709549} |
| RD_357653990777_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-773445} |
| RD_357675009119_000 | computation | Reference Data From Materials Project: {formula:Rb2NaCo(CN)6,spaceGroup:P2_1/c,id:mp-6896} |
| RD_358114290681_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:P2_1/c,id:mp-765320} |
| RD_358200064663_000 | computation | Reference Data From Materials Project: {formula:Sc3PbC,spaceGroup:Pm-3m,id:mp-21035} |
| RD_358376191055_000 | computation | Reference Data From Materials Project: {formula:B9H11C2,spaceGroup:C2/c,id:mp-28052} |
| RD_358586748274_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-768089} |
| RD_358587845160_000 | computation | Reference Data From Materials Project: {formula:Pr(C2N3)3,spaceGroup:Ccmm,id:mp-567763} |
| RD_359089943843_000 | computation | Reference Data From Materials Project: {formula:NaNi4H9(CO5)3,spaceGroup:P6_3,id:mp-764390} |
| RD_359346881571_000 | computation | Reference Data From Materials Project: {formula:CsCaCO3F,spaceGroup:P-62m,id:mp-862701} |
| RD_359363108413_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2As(CO4)4,spaceGroup:Fd3,id:mp-770478} |
| RD_359719395846_000 | computation | Reference Data From Materials Project: {formula:Lu3SnC,spaceGroup:Pm-3m,id:mp-10609} |
| RD_359998632742_000 | computation | Reference Data From Materials Project: {formula:H24C8Se(NO2)2,spaceGroup:P1,id:mp-677203} |
| RD_360061804406_000 | computation | Reference Data From Materials Project: {formula:P4H35C4(NO)16,spaceGroup:P-1,id:mp-695113} |
| RD_360440852377_000 | computation | Reference Data From Materials Project: {formula:Sb4OsC6(O3F11)2,spaceGroup:P2_1/c,id:mp-558754} |
| RD_360474631373_000 | computation | Reference Data From Materials Project: {formula:H3CS,spaceGroup:P2_1/c,id:mp-559204} |
| RD_361079902347_000 | computation | Reference Data From Materials Project: {formula:LiMnAsCO7,spaceGroup:P2_1,id:mp-770905} |
| RD_361089026630_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-769485} |
| RD_361116713797_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P2_1,id:mp-768049} |
| RD_361463553384_000 | computation | Reference Data From Materials Project: {formula:NaBiPCO7,spaceGroup:P2_1,id:mp-768122} |
| RD_361660491512_000 | computation | Reference Data From Materials Project: {formula:UH12C4N4O11,spaceGroup:P2_1/c,id:mp-558003} |
| RD_361842904675_000 | computation | Reference Data From Materials Project: {formula:Li2MnCSO7,spaceGroup:P2_1/m,id:mp-780526} |
| RD_362021855326_000 | computation | Reference Data From Materials Project: {formula:C28Cl5,spaceGroup:Cmcm,id:mp-647192} |
| RD_362354926038_000 | computation | Reference Data From Materials Project: {formula:LuRh3C,spaceGroup:Pm-3m,id:mp-10699} |
| RD_362409228692_000 | computation | Reference Data From Materials Project: {formula:Lu4Ni13C4,spaceGroup:Cmmm,id:mp-865141} |
| RD_362555254178_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(CO3)6,spaceGroup:P-1,id:mp-763398} |
| RD_362872121207_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770207} |
| RD_362995183600_000 | computation | Reference Data From Materials Project: {formula:GaH20C2S2NO14,spaceGroup:P2_1,id:mp-556589} |
| RD_363191560617_000 | computation | Reference Data From Materials Project: {formula:MnH12C2(NCl2)2,spaceGroup:Pccn,id:mp-600219} |
| RD_363474120863_000 | computation | Reference Data From Materials Project: {formula:CuH36C8(N5O4)2,spaceGroup:C2/c,id:mp-698361} |
| RD_363604250019_000 | computation | CH in AFLOW crystal prototype AB_cI16_199_a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_363681978752_000 | computation | Reference Data From Materials Project: {formula:H5CN3O4,spaceGroup:P2_1/c,id:mp-24232} |
| RD_364112726847_000 | computation | CN in AFLOW crystal prototype A2B_cP72_205_2d_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_364144242472_000 | computation | Reference Data From Materials Project: {formula:Ho2C3,spaceGroup:I-43d,id:mp-2332} |
| RD_364165869859_000 | computation | Reference Data From Materials Project: {formula:Fe2C9O7F4,spaceGroup:Pnma,id:mp-629080} |
| RD_364269776772_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2C4SO16,spaceGroup:Fddd,id:mp-771912} |
| RD_364292255706_000 | computation | Reference Data From Materials Project: {formula:Tb10Cs3C4Cl21,spaceGroup:C2/c,id:mp-571397} |
| RD_364377777660_000 | computation | Reference Data From Materials Project: {formula:Ge2C2(SeF2)3,spaceGroup:Fd-3m,id:mp-541146} |
| RD_365035486160_000 | computation | Reference Data From Materials Project: {formula:BaCeC2O6F,spaceGroup:P-3c1,id:mp-559451} |
| RD_365335657603_000 | computation | Reference Data From Materials Project: {formula:Ce3TlC,spaceGroup:Pm-3m,id:mp-21319} |
| RD_365351753782_000 | computation | Reference Data From Materials Project: {formula:H10C2N2O5,spaceGroup:P2_12_12,id:mp-697408} |
| RD_365398372722_000 | computation | Reference Data From Materials Project: {formula:H5CNO2,spaceGroup:Pc,id:mp-555229} |
| RD_365429542892_000 | computation | Reference Data From Materials Project: {formula:HgCSNCl,spaceGroup:Pmcn,id:mp-559882} |
| RD_365494436815_000 | computation | Reference Data From Materials Project: {formula:H8C2SeS2(BrN2)2,spaceGroup:P2_1/c,id:mp-707239} |
| RD_365912163180_000 | computation | Reference Data From Materials Project: {formula:CIN,spaceGroup:R3m,id:mp-30068} |
| RD_366009068542_000 | computation | Reference Data From Materials Project: {formula:CrH36C12S6(ClO2)3,spaceGroup:R-3,id:mp-25498} |
| RD_366328711616_000 | computation | CN in AFLOW crystal prototype AB2_hP6_164_c_2d (carbo-nitride; C1N2, ICSD #247679). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_366356642152_000 | computation | Reference Data From Materials Project: {formula:Cs2Sr2(CO3)3,spaceGroup:I2_13,id:mp-866617} |
| RD_366852439264_000 | computation | Reference Data From Materials Project: {formula:Na3MnPCO7,spaceGroup:P2_1,id:mp-771385} |
| RD_366949257959_000 | computation | Reference Data From Materials Project: {formula:Gd6C3Cl5,spaceGroup:C2/m,id:mp-621024} |
| RD_367177082580_000 | computation | Reference Data From Materials Project: {formula:CIF5,spaceGroup:P1,id:mp-676711} |
| RD_367197673932_000 | computation | Reference Data From Materials Project: {formula:LiC2S2N(O2F3)2,spaceGroup:Pbnb,id:mp-557395} |
| RD_367389027831_000 | computation | Reference Data From Materials Project: {formula:H14RhC6NClO4,spaceGroup:P-1,id:mp-561074} |
| RD_367564009358_000 | computation | Reference Data From Materials Project: {formula:Co2C5SO5,spaceGroup:P2_1/c,id:mp-617011} |
| RD_367612946547_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:Pc,id:mp-770204} |
| RD_367756895216_000 | computation | Reference Data From Materials Project: {formula:K2NiH12(C2O7)2,spaceGroup:P2_1/c,id:mp-567119} |
| RD_367949787318_000 | computation | C in AFLOW crystal prototype A_oC16_65_mn. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_368250987921_000 | computation | Reference Data From Materials Project: {formula:Fe3SnC,spaceGroup:Pm-3m,id:mp-21850} |
| RD_368578221788_000 | computation | Reference Data From Materials Project: {formula:K3Cu(CN)4,spaceGroup:R3c,id:mp-6610} |
| RD_368944945308_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_369016534355_000 | computation | Reference Data From Materials Project: {formula:KCo(CO)4,spaceGroup:P1,id:mp-649632} |
| RD_369023980653_000 | computation | Reference Data From Materials Project: {formula:PuRu3C,spaceGroup:Pm-3m,id:mp-19828} |
| RD_369198400052_000 | computation | Reference Data From Materials Project: {formula:ZnH16C6(N3O5)2,spaceGroup:C2/c,id:mp-698329} |
| RD_369268253838_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_369360364837_000 | computation | Reference Data From Materials Project: {formula:K3FePCO7,spaceGroup:P2_1/m,id:mp-770044} |
| RD_369369389338_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2P(CO4)4,spaceGroup:Fd3,id:mp-771150} |
| RD_369553450351_000 | computation | Reference Data From Materials Project: {formula:MnH9C4NO6,spaceGroup:Pbnm,id:mp-656241} |
| RD_369618533389_000 | computation | Reference Data From Materials Project: {formula:Dy(BC)2,spaceGroup:P4_2/mmc,id:mp-20814} |
| RD_369666830783_000 | computation | Reference Data From Materials Project: {formula:Tl2Zn(CN)4,spaceGroup:F-43c,id:mp-652856} |
| RD_369904836235_000 | computation | Reference Data From Materials Project: {formula:K2Cd(CN)4,spaceGroup:Fd-3m,id:mp-20623} |
| RD_370223116940_000 | computation | Reference Data From Materials Project: {formula:Ba2GdC2(O2F)3,spaceGroup:Pcan,id:mp-8986} |
| RD_370368799029_000 | computation | Reference Data From Materials Project: {formula:NaFeCSO7,spaceGroup:P2_1,id:mp-770059} |
| RD_370590521860_000 | computation | Reference Data From Materials Project: {formula:Sb6H3CCl13O10,spaceGroup:P2_1/c,id:mp-708066} |
| RD_370708075712_000 | computation | Reference Data From Materials Project: {formula:NaHCO2,spaceGroup:C2/c,id:mp-23684} |
| RD_371472189375_000 | computation | Reference Data From Materials Project: {formula:VH21C7N4Cl7,spaceGroup:C2/c,id:mp-710509} |
| RD_371504649905_000 | computation | Reference Data From Materials Project: {formula:H2CO,spaceGroup:P2_12_12_1,id:mp-625082} |
| RD_371587453979_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:C2,id:mp-561412} |
| RD_371838053633_000 | computation | Reference Data From Materials Project: {formula:Ni2P4C11S2(OF8)3,spaceGroup:Pbcn,id:mp-705014} |
| RD_372052746022_000 | computation | Reference Data From Materials Project: {formula:Na2CuPCO7,spaceGroup:P2_1/m,id:mp-767534} |
| RD_372151339030_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-570804} |
| RD_372626791935_000 | computation | Reference Data From Materials Project: {formula:Pb(C2N3)2,spaceGroup:Pmcn,id:mp-669517} |
| RD_372632539956_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570419} |
| RD_372680121165_000 | computation | Reference Data From Materials Project: {formula:YH8C2S2NO9,spaceGroup:P2_1/c,id:mp-709428} |
| RD_372715411210_000 | computation | Reference Data From Materials Project: {formula:Cs4Pr6C2I13,spaceGroup:I4_1/amd,id:mp-505186} |
| RD_372761873890_000 | computation | Reference Data From Materials Project: {formula:Na2AlPCO7,spaceGroup:P2_1/m,id:mp-768146} |
| RD_373509127581_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-62m,id:mp-561310} |
| RD_373886618439_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P1,id:mp-769484} |
| RD_374357381146_000 | computation | Reference Data From Materials Project: {formula:Na3Ce2C4O12F,spaceGroup:P6_3/mmc,id:mp-556236} |
| RD_374670223243_000 | computation | Reference Data From Materials Project: {formula:H2C2S3N2(OF)6,spaceGroup:C2/c,id:mp-723065} |
| RD_374956193943_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:P2_1/m,id:mp-6781} |
| RD_374960496113_000 | computation | Reference Data From Materials Project: {formula:Rb2FeH2C5(N3O)2,spaceGroup:C2/c,id:mp-735584} |
| RD_374997252719_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2C4SO16,spaceGroup:Fd3,id:mp-780565} |
| RD_375114865632_000 | computation | Reference Data From Materials Project: {formula:Na4Sn2C4SO16,spaceGroup:Fddd,id:mp-775782} |
| RD_375191677454_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_375590560840_000 | computation | Reference Data From Materials Project: {formula:Na4Mn2P(CO4)4,spaceGroup:Fddd,id:mp-782649} |
| RD_375902118145_000 | computation | Reference Data From Materials Project: {formula:Cs2Ba2(CO3)3,spaceGroup:I2_13,id:mp-558539} |
| RD_375936603964_000 | computation | Reference Data From Materials Project: {formula:LiMn(CO3)2,spaceGroup:P2_1/c,id:mp-763614} |
| RD_375947278413_000 | computation | Reference Data From Materials Project: {formula:Cs4Sc6CCl13,spaceGroup:I4_1/amd,id:mp-568135} |
| RD_376116252050_000 | computation | Reference Data From Materials Project: {formula:Ca2Y2Si4H2CO16,spaceGroup:Pmnb,id:mp-720719} |
| RD_376707170391_000 | computation | Reference Data From Materials Project: {formula:PH16C6S2NO4,spaceGroup:P2_1/c,id:mp-559674} |
| RD_376987306500_000 | computation | Reference Data From Materials Project: {formula:HC2,spaceGroup:P2_1/c,id:mp-603334} |
| RD_377406837179_000 | computation | Reference Data From Materials Project: {formula:Na4UC3O11,spaceGroup:P-3c1,id:mp-6046} |
| RD_377943576853_000 | computation | Reference Data From Materials Project: {formula:Ca3SiH30CSO25,spaceGroup:P6_3,id:mp-541025} |
| RD_377997871940_000 | computation | Reference Data From Materials Project: {formula:H6CSBrN3,spaceGroup:Pbca,id:mp-703380} |
| RD_378202258448_000 | computation | Reference Data From Materials Project: {formula:ScCoC2,spaceGroup:P4/nmm,id:mp-615314} |
| RD_378255704938_000 | computation | Reference Data From Materials Project: {formula:Mn2InC10IO10,spaceGroup:P-1,id:mp-683652} |
| RD_378512487097_000 | computation | Reference Data From Materials Project: {formula:Cs3MoC6(SN2)3,spaceGroup:P-6m2,id:mp-677061} |
| RD_378526101057_000 | computation | Reference Data From Materials Project: {formula:Na2Li4Mn2C4SO16,spaceGroup:Fddd,id:mp-765654} |
| RD_378555186154_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2C4SO16,spaceGroup:P1,id:mp-775689} |
| RD_378607139417_000 | computation | Reference Data From Materials Project: {formula:AlSiH9C3Cl2O,spaceGroup:P2_1/c,id:mp-24308} |
| RD_378723688622_000 | computation | Reference Data From Materials Project: {formula:LiCo2(CO3)3,spaceGroup:P1,id:mp-763537} |
| RD_378752357360_000 | computation | Reference Data From Materials Project: {formula:FeCu2(CN)6,spaceGroup:F-43m,id:mp-22413} |
| RD_378769757999_000 | computation | Reference Data From Materials Project: {formula:Th2Al2C3,spaceGroup:Pmnn,id:mp-569564} |
| RD_378835913793_000 | computation | Reference Data From Materials Project: {formula:Fe3PWC15BrO15,spaceGroup:P2_1/c,id:mp-704755} |
| RD_379096461855_000 | computation | Reference Data From Materials Project: {formula:KAu(CN)2,spaceGroup:R-3,id:mp-672348} |
| RD_379250172939_000 | computation | Reference Data From Materials Project: {formula:K3VCO8,spaceGroup:Cm,id:mp-566999} |
| RD_379423473621_000 | computation | Reference Data From Materials Project: {formula:Ru4C14O13,spaceGroup:P-1,id:mp-653243} |
| RD_379732785602_000 | computation | Reference Data From Materials Project: {formula:Ni2Mo4C,spaceGroup:Fd-3m,id:mp-21536} |
| RD_379825108070_000 | computation | Reference Data From Materials Project: {formula:Li4Cu2C4SO16,spaceGroup:Fddd,id:mp-776330} |
| RD_379828155259_000 | computation | Reference Data From Materials Project: {formula:LiAuC2,spaceGroup:P-6m2,id:mp-29868} |
| RD_379988863268_000 | computation | Reference Data From Materials Project: {formula:MgH18C4SN8O9,spaceGroup:P2_1/c,id:mp-707938} |
| RD_380047531965_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_380116432160_000 | computation | Reference Data From Materials Project: {formula:Te(CF4)2,spaceGroup:C2/c,id:mp-554085} |
| RD_380154951131_000 | computation | Reference Data From Materials Project: {formula:Li6MnCrP2(CO7)2,spaceGroup:Pm,id:mp-767287} |
| RD_380277239677_000 | computation | Reference Data From Materials Project: {formula:CsC8,spaceGroup:P6/mmm,id:mp-28861} |
| RD_380434440162_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_380459154099_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_380650139659_000 | computation | Reference Data From Materials Project: {formula:CoHRu3(CO)13,spaceGroup:P2_1/c,id:mp-735485} |
| RD_381082703403_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-775614} |
| RD_381090559023_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Ccmm,id:mp-683919} |
| RD_381435442265_000 | computation | Reference Data From Materials Project: {formula:Fe2PH2CO7,spaceGroup:P2_1/c,id:mp-542770} |
| RD_381619740832_000 | computation | Reference Data From Materials Project: {formula:NaVSiCO7,spaceGroup:P2_1,id:mp-772399} |
| RD_381646036905_000 | computation | Reference Data From Materials Project: {formula:Re2C3I4O3,spaceGroup:C2/c,id:mp-621943} |
| RD_381659296869_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P2_1/m,id:mp-768082} |
| RD_381679379025_000 | computation | Reference Data From Materials Project: {formula:B3H60C16(NO)12,spaceGroup:P-43m,id:mp-677715} |
| RD_382093278437_000 | computation | Reference Data From Materials Project: {formula:ScC,spaceGroup:Fm-3m,id:mp-10020} |
| RD_382099643558_000 | computation | Reference Data From Materials Project: {formula:Ho4C7,spaceGroup:P2_1/c,id:mp-1154} |
| RD_382517509921_000 | computation | Reference Data From Materials Project: {formula:Pr21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-582883} |
| RD_382658334164_000 | computation | Reference Data From Materials Project: {formula:Re(CO)5,spaceGroup:C2/c,id:mp-540820} |
| RD_382897887787_000 | computation | Reference Data From Materials Project: {formula:Na2CN2,spaceGroup:C2/m,id:mp-541989} |
| RD_382987111907_000 | computation | Reference Data From Materials Project: {formula:CdPd(CN)6,spaceGroup:Fm-3m,id:mp-606650} |
| RD_383049495389_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_383092851959_000 | computation | Reference Data From Materials Project: {formula:HoC2,spaceGroup:I4/mmm,id:mp-1423} |
| RD_383223338385_000 | computation | Reference Data From Materials Project: {formula:CS2NClO2,spaceGroup:P2_1ca,id:mp-23150} |
| RD_383702863452_000 | computation | Reference Data From Materials Project: {formula:Zr3Zn3C,spaceGroup:Fd-3m,id:mp-703492} |
| RD_383838576071_000 | computation | Reference Data From Materials Project: {formula:Ce2WC2,spaceGroup:P4_2/mnm,id:mp-567492} |
| RD_384442919536_000 | computation | Reference Data From Materials Project: {formula:CsAgC2,spaceGroup:P4_2/mmc,id:mp-10101} |
| RD_384568940911_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_384640127946_000 | computation | Reference Data From Materials Project: {formula:Rb2NaFe(CN)6,spaceGroup:P2_1/c,id:mp-505286} |
| RD_384661289434_000 | computation | Reference Data From Materials Project: {formula:ErCoC,spaceGroup:P4_2/mmc,id:mp-8475} |
| RD_384788254103_000 | computation | Reference Data From Materials Project: {formula:H6CN3ClO,spaceGroup:P2_12_12_1,id:mp-23909} |
| RD_385250321469_000 | computation | Reference Data From Materials Project: {formula:FeC3SO3,spaceGroup:P-1,id:mp-636243} |
| RD_385514058175_000 | computation | Reference Data From Materials Project: {formula:Na4Sb2C4SO16,spaceGroup:P1,id:mp-775978} |
| RD_385650621514_000 | computation | Reference Data From Materials Project: {formula:H6C3SN3O2F3,spaceGroup:Pcmn,id:mp-555728} |
| RD_385692079497_000 | computation | Reference Data From Materials Project: {formula:Mn2(CO3)3,spaceGroup:P1,id:mp-762590} |
| RD_385801199788_000 | computation | Reference Data From Materials Project: {formula:Li3NiAsCO7,spaceGroup:P2_1/m,id:mp-771419} |
| RD_385884860116_000 | computation | Reference Data From Materials Project: {formula:PbCO3,spaceGroup:Pmnb,id:mp-19893} |
| RD_386043465598_000 | computation | Reference Data From Materials Project: {formula:K2NiH8(CO5)2,spaceGroup:P2_1/c,id:mp-25714} |
| RD_386172432268_000 | computation | Reference Data From Materials Project: {formula:K2UH6C2SO13,spaceGroup:P-1,id:mp-766416} |
| RD_386254564470_000 | computation | Reference Data From Materials Project: {formula:CuH8C4N8(ClO)2,spaceGroup:P-1,id:mp-696290} |
| RD_386327454769_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-9947} |
| RD_386635789016_000 | computation | CN in AFLOW crystal prototype A3B4_cI28_220_a_c (carbo-nitride; C3N4, ICSD #83263). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_386794735444_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_386895657118_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P-1,id:mp-775513} |
| RD_387074254695_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:F2dd,id:mp-765138} |
| RD_387283683081_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P1,id:mp-774170} |
| RD_387425192578_000 | computation | Reference Data From Materials Project: {formula:BH5C4(N2O)2,spaceGroup:Pnn2,id:mp-706227} |
| RD_387505585092_000 | computation | Reference Data From Materials Project: {formula:GaMo4CS8,spaceGroup:F-43m,id:mp-15862} |
| RD_387508392913_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-47} |
| RD_387533906304_000 | computation | Reference Data From Materials Project: {formula:VH8C10N3Cl4,spaceGroup:P2_1/c,id:mp-706688} |
| RD_387616499490_000 | computation | Reference Data From Materials Project: {formula:PH3CS3,spaceGroup:P2_1/c,id:mp-559616} |
| RD_387723002661_000 | computation | Reference Data From Materials Project: {formula:LuH24C4N4Cl7,spaceGroup:P2,id:mp-600181} |
| RD_387731564432_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_388192684121_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_388427476194_000 | computation | Reference Data From Materials Project: {formula:ScCo3C,spaceGroup:Pm-3m,id:mp-10270} |
| RD_388562523824_000 | computation | Reference Data From Materials Project: {formula:LuB2C,spaceGroup:P4_2/mbc,id:mp-15706} |
| RD_388696337309_000 | computation | Reference Data From Materials Project: {formula:RhC2ClO2,spaceGroup:I-42d,id:mp-559788} |
| RD_389029086513_000 | computation | Reference Data From Materials Project: {formula:Zn(CO2)2,spaceGroup:P2_1/c,id:mp-559437} |
| RD_389080289801_000 | computation | Reference Data From Materials Project: {formula:Fe2TeWC10SeO10,spaceGroup:P-1,id:mp-624009} |
| RD_389145407942_000 | computation | Reference Data From Materials Project: {formula:U5Re3C8,spaceGroup:P4/mbm,id:mp-680561} |
| RD_389157914159_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_389556507515_000 | computation | Reference Data From Materials Project: {formula:Ca3C3Cl2,spaceGroup:Cmcm,id:mp-28160} |
| RD_389595130438_000 | computation | Reference Data From Materials Project: {formula:H3CSClO,spaceGroup:P2_1/c,id:mp-644221} |
| RD_389603240387_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P1,id:mp-767053} |
| RD_389950323793_000 | computation | Reference Data From Materials Project: {formula:PrB2Pt2C,spaceGroup:I4/mmm,id:mp-12986} |
| RD_389993354634_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_390220826734_000 | computation | Reference Data From Materials Project: {formula:NdRh3C,spaceGroup:Pm-3m,id:mp-16287} |
| RD_390699124854_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCr(CN)6,spaceGroup:Fm-3m,id:mp-20988} |
| RD_391121087647_000 | computation | Reference Data From Materials Project: {formula:Ni3Mo3C,spaceGroup:Fd-3m,id:mp-569179} |
| RD_391154843103_000 | computation | Reference Data From Materials Project: {formula:HgB2(CN)8,spaceGroup:P-3m1,id:mp-567699} |
| RD_391170066568_000 | computation | Reference Data From Materials Project: {formula:Cs2PtC2(OF)4,spaceGroup:C2/m,id:mp-600193} |
| RD_391294057462_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-570641} |
| RD_391501526293_000 | computation | Reference Data From Materials Project: {formula:CaH20C4S4(NO6)2,spaceGroup:P-1,id:mp-24272} |
| RD_392083904377_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:I-42m,id:mp-549687} |
| RD_392105898035_000 | computation | Reference Data From Materials Project: {formula:Tb10B7C10,spaceGroup:C2/c,id:mp-570655} |
| RD_392373721753_000 | computation | Reference Data From Materials Project: {formula:LiFe2C2O7,spaceGroup:P2_1/c,id:mp-763615} |
| RD_392510724053_000 | computation | Reference Data From Materials Project: {formula:PuCoH24C4N6O13,spaceGroup:P-1,id:mp-744896} |
| RD_393139958327_000 | computation | Reference Data From Materials Project: {formula:Mg3ZnC,spaceGroup:Pm-3m,id:mp-10185} |
| RD_393456997886_000 | computation | Reference Data From Materials Project: {formula:H12C4N2O9,spaceGroup:Pnma,id:mp-720869} |
| RD_393480120802_000 | computation | Reference Data From Materials Project: {formula:Al7(CN)3,spaceGroup:P6_3mc,id:mp-569102} |
| RD_393526572132_000 | computation | Reference Data From Materials Project: {formula:TiH8C4NO10,spaceGroup:P6_222,id:mp-557853} |
| RD_393565412042_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(CO3)3,spaceGroup:Cm2m,id:mp-763704} |
| RD_393918865908_000 | computation | Reference Data From Materials Project: {formula:HgCN2,spaceGroup:P2_1/c,id:mp-570848} |
| RD_394051376076_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:P2_1ma,id:mp-634059} |
| RD_394331228226_000 | computation | Reference Data From Materials Project: {formula:Cr21(MoC3)2,spaceGroup:Fm-3m,id:mp-641573} |
| RD_394448942667_000 | computation | Reference Data From Materials Project: {formula:Y3PbC,spaceGroup:Pm-3m,id:mp-21017} |
| RD_394544214956_000 | computation | Reference Data From Materials Project: {formula:Sr2AlCO3F5,spaceGroup:P2_1/c,id:mp-555467} |
| RD_394695863793_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:P4_2/mnm,id:mp-11725} |
| RD_394805749638_000 | computation | Reference Data From Materials Project: {formula:V8Sn16H85(C8O9)4,spaceGroup:P1,id:mp-705959} |
| RD_394817620798_000 | computation | Reference Data From Materials Project: {formula:YbNi2B2C,spaceGroup:I4/mmm,id:mp-6286} |
| RD_394933832472_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:I-42m,id:mp-551740} |
| RD_395033035167_000 | computation | Reference Data From Materials Project: {formula:Cd2Os(CN)6,spaceGroup:P-31m,id:mp-568932} |
| RD_395501469099_000 | computation | Reference Data From Materials Project: {formula:GdH6C6Cl3(O3F2)3,spaceGroup:P2_1/c,id:mp-605688} |
| RD_395793827341_000 | computation | Reference Data From Materials Project: {formula:NaSnPCO7,spaceGroup:P2_1,id:mp-768127} |
| RD_396192022504_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-768053} |
| RD_396473288521_000 | computation | Reference Data From Materials Project: {formula:K4Gd2C3O9F4,spaceGroup:P2_1,id:mp-42089} |
| RD_396625168745_000 | computation | Reference Data From Materials Project: {formula:Fe4C,spaceGroup:P-43m,id:mp-1246} |
| RD_396635116783_000 | computation | Reference Data From Materials Project: {formula:Ti2GaC,spaceGroup:P6_3/mmc,id:mp-12537} |
| RD_396821804617_000 | computation | Reference Data From Materials Project: {formula:Na4Ni2C4SO16,spaceGroup:Fddd,id:mp-850975} |
| RD_396824778525_000 | computation | Reference Data From Materials Project: {formula:Na3SiNiCO7,spaceGroup:P2_1/m,id:mp-771448} |
| RD_397036314721_000 | computation | Reference Data From Materials Project: {formula:Ti3SnC2,spaceGroup:P6_3/mmc,id:mp-21023} |
| RD_397209049242_000 | computation | Reference Data From Materials Project: {formula:NaCSN,spaceGroup:Pmcn,id:mp-6633} |
| RD_397246873415_000 | computation | Reference Data From Materials Project: {formula:P3H18OsC6(SO)6,spaceGroup:C2/c,id:mp-698354} |
| RD_397285208142_000 | computation | BC in AFLOW crystal prototype AB5_tI24_141_a_b2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_397365387825_000 | computation | Reference Data From Materials Project: {formula:Na3MoH6(CO2)6,spaceGroup:Pbnb,id:mp-579529} |
| RD_397428052303_000 | computation | Reference Data From Materials Project: {formula:Ta2CS2,spaceGroup:R-3m,id:mp-7814} |
| RD_397464676451_000 | computation | Reference Data From Materials Project: {formula:Cs2LiMn(CN)6,spaceGroup:Fm-3m,id:mp-6854} |
| RD_397670091862_000 | computation | Reference Data From Materials Project: {formula:BH9(CO)3,spaceGroup:P6_3/m,id:mp-558506} |
| RD_397759619850_000 | computation | Reference Data From Materials Project: {formula:Rb2LiC3S3(OF)9,spaceGroup:P2_1/c,id:mp-555189} |
| RD_397820292475_000 | computation | Reference Data From Materials Project: {formula:H9C3N3O2,spaceGroup:P2_12_12_1,id:mp-556151} |
| RD_397943223498_000 | computation | Reference Data From Materials Project: {formula:Sm2C3,spaceGroup:I-43d,id:mp-569335} |
| RD_398366256677_000 | computation | Reference Data From Materials Project: {formula:RbC10,spaceGroup:Im3,id:mp-16975} |
| RD_398700846893_000 | computation | Reference Data From Materials Project: {formula:CsH(CO2)2,spaceGroup:P2_1/c,id:mp-696987} |
| RD_398929357411_000 | computation | Reference Data From Materials Project: {formula:CoH18C4N8(ClO)4,spaceGroup:P2_1/c,id:mp-744629} |
| RD_398965468581_000 | computation | Reference Data From Materials Project: {formula:TbRh3C,spaceGroup:Pm-3m,id:mp-542103} |
| RD_399136602418_000 | computation | Reference Data From Materials Project: {formula:AgH12C4S5N,spaceGroup:Cc,id:mp-698405} |
| RD_399215680768_000 | computation | Reference Data From Materials Project: {formula:CBrN,spaceGroup:Pmnm,id:mp-27989} |
| RD_399377304331_000 | computation | Reference Data From Materials Project: {formula:HgCN2,spaceGroup:Pbca,id:mp-29853} |
| RD_399673390451_000 | computation | Reference Data From Materials Project: {formula:CdH16C4S4(N4Cl)2,spaceGroup:P4_2/n,id:mp-699261} |
| RD_399676121027_000 | computation | Reference Data From Materials Project: {formula:CdH6C4(S2O)2,spaceGroup:C2/c,id:mp-698349} |
| RD_399824746729_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:Pbnm,id:mp-613523} |
| RD_399843480166_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:C2/c,id:mp-1575} |
| RD_399862676145_000 | computation | Reference Data From Materials Project: {formula:Sc3SnC,spaceGroup:Pm-3m,id:mp-16297} |
| RD_399907726627_000 | computation | Reference Data From Materials Project: {formula:ZnAu2(CN)4,spaceGroup:P6_422,id:mp-542891} |
| RD_399981265153_000 | computation | Reference Data From Materials Project: {formula:H6CN2O3,spaceGroup:Pcmn,id:mp-557263} |
| RD_400005554452_000 | computation | Reference Data From Materials Project: {formula:Yb3SnC,spaceGroup:Pm-3m,id:mp-22263} |
| RD_400135739397_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-616440} |
| RD_400286650509_000 | computation | Reference Data From Materials Project: {formula:NiH12C4(N2O3)2,spaceGroup:P-3m1,id:mp-600351} |
| RD_400482423161_000 | computation | Reference Data From Materials Project: {formula:La2Ni5C3,spaceGroup:P4/mbm,id:mp-615459} |
| RD_400536971321_000 | computation | Reference Data From Materials Project: {formula:LiSnPCO7,spaceGroup:P2_1,id:mp-768159} |
| RD_400787486665_000 | computation | Reference Data From Materials Project: {formula:KGd(CO3)2,spaceGroup:C2/c,id:mp-9806} |
| RD_400799400296_000 | computation | Reference Data From Materials Project: {formula:Fe2C9(O4F)2,spaceGroup:P2_1/m,id:mp-704688} |
| RD_401085756763_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/c,id:mp-767864} |
| RD_401173766087_000 | computation | Reference Data From Materials Project: {formula:K2PdC4(SN)4,spaceGroup:P2_1/c,id:mp-650023} |
| RD_401216034933_000 | computation | Reference Data From Materials Project: {formula:H4CN2O,spaceGroup:P4/nmm,id:mp-557825} |
| RD_401404327155_000 | computation | CFe in AFLOW crystal prototype AB3_hP8_182_c_g (metal-boride; B1Fe3, ICSD #184958). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_401605317005_000 | computation | Reference Data From Materials Project: {formula:NaSnAsCO7,spaceGroup:P2_1,id:mp-772605} |
| RD_401975117236_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:P1,id:mp-758727} |
| RD_402031416782_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P-4,id:mp-552966} |
| RD_402032993691_000 | computation | Reference Data From Materials Project: {formula:YH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540956} |
| RD_402794127676_000 | computation | Reference Data From Materials Project: {formula:C4O5F6,spaceGroup:P2_1/c,id:mp-556192} |
| RD_403027114916_000 | computation | Reference Data From Materials Project: {formula:Ti3TlC,spaceGroup:Pm-3m,id:mp-4563} |
| RD_403166658300_000 | computation | CO in AFLOW crystal prototype AB2_cP12_205_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_403187012366_000 | computation | Reference Data From Materials Project: {formula:K2BiPCO7,spaceGroup:P2_1/m,id:mp-772808} |
| RD_403270359164_000 | computation | Reference Data From Materials Project: {formula:Cu3As2H16C16Br3(NO)2,spaceGroup:P-1,id:mp-605172} |
| RD_403286449103_000 | computation | Reference Data From Materials Project: {formula:Na3LiCuPCO7,spaceGroup:P2_1/m,id:mp-775936} |
| RD_403692637164_000 | computation | Reference Data From Materials Project: {formula:Rb2CO3,spaceGroup:P2_1/c,id:mp-4138} |
| RD_403745387129_000 | computation | Reference Data From Materials Project: {formula:KCd6H4C12ClO26,spaceGroup:P1,id:mp-720082} |
| RD_403830145487_000 | computation | Reference Data From Materials Project: {formula:PrCr2Si2C,spaceGroup:P4/mmm,id:mp-21402} |
| RD_403958005913_000 | computation | Reference Data From Materials Project: {formula:ZnH6C2(SO3)2,spaceGroup:Cc,id:mp-698301} |
| RD_404174206043_000 | computation | Reference Data From Materials Project: {formula:K2LiMnPCO7,spaceGroup:P2_1/m,id:mp-763834} |
| RD_404225409286_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:Fd-3m,id:mp-563} |
| RD_404434116633_000 | computation | Reference Data From Materials Project: {formula:CoH22C3(N3O4)2,spaceGroup:Pnnm,id:mp-746670} |
| RD_404603740852_000 | computation | Reference Data From Materials Project: {formula:SrCa(CO3)2,spaceGroup:Pmc2_1,id:mp-559653} |
| RD_404905428547_000 | computation | Reference Data From Materials Project: {formula:Dy2C(NO)2,spaceGroup:P-3m1,id:mp-13038} |
| RD_405319458251_000 | computation | Reference Data From Materials Project: {formula:Ce3AlC,spaceGroup:Pm-3m,id:mp-10036} |
| RD_405700226458_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/m,id:mp-25536} |
| RD_405958761210_000 | computation | Reference Data From Materials Project: {formula:Li2V3(CO3)6,spaceGroup:P-1,id:mp-763569} |
| RD_406188195502_000 | computation | CV in AFLOW crystal prototype A5B6_hP33_151_3a2b_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_406796208690_000 | computation | Reference Data From Materials Project: {formula:SbH6C2I,spaceGroup:Pbca,id:mp-582587} |
| RD_406799575792_000 | computation | Reference Data From Materials Project: {formula:UMoC2,spaceGroup:Pmnb,id:mp-3991} |
| RD_406861617854_000 | computation | Reference Data From Materials Project: {formula:KSn2H36C12(Se2N)3,spaceGroup:P-1,id:mp-708999} |
| RD_407415717050_000 | computation | Reference Data From Materials Project: {formula:TbRe2SiC,spaceGroup:Cmcm,id:mp-569505} |
| RD_407617135009_000 | computation | Reference Data From Materials Project: {formula:KC,spaceGroup:I4_1/acd,id:mp-243} |
| RD_408143557699_000 | computation | Reference Data From Materials Project: {formula:TiH8C4NO10,spaceGroup:P6_222,id:mp-557853} |
| RD_408181147213_000 | computation | Reference Data From Materials Project: {formula:CuH3C2NO4,spaceGroup:Pcab,id:mp-556951} |
| RD_408326173758_000 | computation | Reference Data From Materials Project: {formula:Zr3(Al2C3)2,spaceGroup:R-3m,id:mp-569831} |
| RD_408602910840_000 | computation | Reference Data From Materials Project: {formula:AsC4S2Cl2O2F13,spaceGroup:P2_1/c,id:mp-560424} |
| RD_408879657818_000 | computation | Reference Data From Materials Project: {formula:RbSrCO3F,spaceGroup:P-6m2,id:mp-867261} |
| RD_409372356336_000 | computation | Reference Data From Materials Project: {formula:CoAg3(CN)6,spaceGroup:P-31m,id:mp-6573} |
| RD_409458769274_000 | computation | Reference Data From Materials Project: {formula:K2FeNi(CN)6,spaceGroup:Fm-3m,id:mp-14083} |
| RD_409845180537_000 | computation | Reference Data From Materials Project: {formula:Rb4CO6,spaceGroup:P1,id:mp-674325} |
| RD_410022982950_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_410074263565_000 | computation | Reference Data From Materials Project: {formula:LiZrPCO7,spaceGroup:P2_1,id:mp-753649} |
| RD_410142440746_000 | computation | Reference Data From Materials Project: {formula:Er4Ni13C4,spaceGroup:Cmmm,id:mp-28147} |
| RD_410223712278_000 | computation | CN in AFLOW crystal prototype A3B4_cI28_220_a_c (carbo-nitride; C3N4, ICSD #83263). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_410458424361_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:R-3,id:mp-763352} |
| RD_410638796611_000 | computation | Reference Data From Materials Project: {formula:Nd3AlC,spaceGroup:Pm-3m,id:mp-571330} |
| RD_410826247299_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAu3(CN)6,spaceGroup:P6_3/mmc,id:mp-571248} |
| RD_410907298370_000 | computation | Reference Data From Materials Project: {formula:CoHRu(CO)6,spaceGroup:P2_1/c,id:mp-744756} |
| RD_411119340687_000 | computation | Reference Data From Materials Project: {formula:Na3CoAsCO7,spaceGroup:P2_1/m,id:mp-773177} |
| RD_411129593976_000 | computation | Reference Data From Materials Project: {formula:ZrRu3C,spaceGroup:Pm-3m,id:mp-10706} |
| RD_411223365673_000 | computation | Reference Data From Materials Project: {formula:FeH2C4N4Cl6O,spaceGroup:Pba2,id:mp-743856} |
| RD_411612056162_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-768003} |
| RD_411750586110_000 | computation | Reference Data From Materials Project: {formula:Na2CuH6C2O9,spaceGroup:P2_1/c,id:mp-24228} |
| RD_411957523106_000 | computation | Reference Data From Materials Project: {formula:CsC10,spaceGroup:Im3,id:mp-1721} |
| RD_412069674856_000 | computation | Reference Data From Materials Project: {formula:MnCO3,spaceGroup:R-3c,id:mp-18814} |
| RD_412169387339_000 | computation | Reference Data From Materials Project: {formula:CoCN2,spaceGroup:P6_3/mmc,id:mp-567767} |
| RD_412288849753_000 | computation | Reference Data From Materials Project: {formula:CoBC8(OF2)5,spaceGroup:P2_1/c,id:mp-646356} |
| RD_412792438039_000 | computation | Reference Data From Materials Project: {formula:CsZnAgC4(SN)4,spaceGroup:P2_1/c,id:mp-630391} |
| RD_413162944022_000 | computation | Reference Data From Materials Project: {formula:Al4CO4,spaceGroup:Ccm2_1,id:mp-13703} |
| RD_413440238700_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:Cc,id:mp-765106} |
| RD_413677551781_000 | computation | BC in AFLOW crystal prototype AB7_tP8_115_b_ce2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_413880647288_000 | computation | Reference Data From Materials Project: {formula:ZnCo3C,spaceGroup:Pm-3m,id:mp-10271} |
| RD_414131194761_000 | computation | C in AFLOW crystal prototype A_hR10_166_5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_414492146022_000 | computation | Reference Data From Materials Project: {formula:YCI,spaceGroup:C2/m,id:mp-23062} |
| RD_414675930427_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570419} |
| RD_415001727984_000 | computation | Reference Data From Materials Project: {formula:C4SO2,spaceGroup:Pc2_1b,id:mp-638445} |
| RD_415004111636_000 | computation | Reference Data From Materials Project: {formula:Yb3TlC,spaceGroup:Pm-3m,id:mp-22004} |
| RD_415159709908_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P1,id:mp-770310} |
| RD_415267533001_000 | computation | Reference Data From Materials Project: {formula:Rb2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-20140} |
| RD_415301728662_000 | computation | Reference Data From Materials Project: {formula:CsTiH10C4O13,spaceGroup:P2_1/m,id:mp-706446} |
| RD_415343777772_000 | computation | Reference Data From Materials Project: {formula:NaPH3C2N3O4,spaceGroup:P2_1/c,id:mp-765959} |
| RD_416078583335_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(CO3)4,spaceGroup:P1,id:mp-765316} |
| RD_416087385402_000 | computation | Reference Data From Materials Project: {formula:KB(CO2)4,spaceGroup:Ccmm,id:mp-559030} |
| RD_416633095605_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_416782250546_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:R3,id:mp-550314} |
| RD_416859549890_000 | computation | Reference Data From Materials Project: {formula:SrCO3,spaceGroup:Pmnb,id:mp-3822} |
| RD_417542638964_000 | computation | Reference Data From Materials Project: {formula:Li3SiBiCO7,spaceGroup:P2_1/m,id:mp-768609} |
| RD_417804142906_000 | computation | Reference Data From Materials Project: {formula:Ho2Fe14C,spaceGroup:P4_2/mnm,id:mp-571245} |
| RD_417956748288_000 | computation | Reference Data From Materials Project: {formula:Sm3AlC,spaceGroup:Pm-3m,id:mp-7144} |
| RD_418013850669_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1,id:mp-761318} |
| RD_418048195402_000 | computation | CO in AFLOW crystal prototype AB2_oP12_60_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_418095534381_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(CO3)4,spaceGroup:P2_1,id:mp-762182} |
| RD_418352086778_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-773726} |
| RD_418431374963_000 | computation | Reference Data From Materials Project: {formula:Na2Fe2C4SO16,spaceGroup:Fddd,id:mp-771992} |
| RD_418491051739_000 | computation | Reference Data From Materials Project: {formula:NaH12C4S2BrO2,spaceGroup:P2_1/c,id:mp-555975} |
| RD_418513188097_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiC,spaceGroup:Fd-3m,id:mp-505538} |
| RD_418667538184_000 | computation | Reference Data From Materials Project: {formula:SbHC3(NCl3)3,spaceGroup:P2_1/c,id:mp-705514} |
| RD_418901481909_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(CO3)3,spaceGroup:Cc2m,id:mp-849344} |
| RD_419207715778_000 | computation | Reference Data From Materials Project: {formula:Na6V2As(CO4)4,spaceGroup:Fd3,id:mp-850910} |
| RD_419254747491_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:I4/mcm,id:mp-22706} |
| RD_419471308461_000 | computation | Reference Data From Materials Project: {formula:Ge3Mo5C,spaceGroup:P6_3/mcm,id:mp-18021} |
| RD_419839396586_000 | computation | Reference Data From Materials Project: {formula:Cd(C2N3)2,spaceGroup:Pnnm,id:mp-11646} |
| RD_420053842741_000 | computation | Reference Data From Materials Project: {formula:Be(CN)2,spaceGroup:P4_2nm,id:mp-35687} |
| RD_420424711485_000 | computation | Reference Data From Materials Project: {formula:RbBiAs6H24C8(S6N)2,spaceGroup:R-3,id:mp-556621} |
| RD_420606639572_000 | computation | CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_420945180082_000 | computation | Reference Data From Materials Project: {formula:NaC2N3,spaceGroup:P2_1/c,id:mp-628583} |
| RD_420965170546_000 | computation | Reference Data From Materials Project: {formula:RbC2S2N(OF)4,spaceGroup:P2_1/c,id:mp-559029} |
| RD_421059312234_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(CO3)3,spaceGroup:Cc2m,id:mp-762176} |
| RD_421594821032_000 | computation | Reference Data From Materials Project: {formula:C5N4,spaceGroup:R3c,id:mp-651723} |
| RD_421599839013_000 | computation | Reference Data From Materials Project: {formula:YH2(CO3)2,spaceGroup:C222_1,id:mp-758103} |
| RD_421650829013_000 | computation | Reference Data From Materials Project: {formula:K2IrCBr5O,spaceGroup:Pcmn,id:mp-648833} |
| RD_421843469686_000 | computation | Reference Data From Materials Project: {formula:HfC,spaceGroup:Fm-3m,id:mp-21075} |
| RD_421977060844_000 | computation | Reference Data From Materials Project: {formula:SbCSCl2F9,spaceGroup:P2_1/c,id:mp-557900} |
| RD_422052037777_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_422291378418_000 | computation | Reference Data From Materials Project: {formula:Os4C13(SO6)2,spaceGroup:P-1,id:mp-662796} |
| RD_422694260765_000 | computation | Reference Data From Materials Project: {formula:Cu4H24C13N7Cl,spaceGroup:Cc,id:mp-691038} |
| RD_422998298250_000 | computation | Reference Data From Materials Project: {formula:Fe3SnC,spaceGroup:Pm-3m,id:mp-21850} |
| RD_423014033267_000 | computation | Reference Data From Materials Project: {formula:BaSrCuCO4,spaceGroup:P1,id:mp-677647} |
| RD_423247453370_000 | computation | Reference Data From Materials Project: {formula:Ce4C2Br5,spaceGroup:Immm,id:mp-574262} |
| RD_423267709604_000 | computation | Reference Data From Materials Project: {formula:Li4UC3O11,spaceGroup:P-3c1,id:mp-935267} |
| RD_423967350784_000 | computation | Reference Data From Materials Project: {formula:GaH36C12S6(IO2)3,spaceGroup:R-3,id:mp-24280} |
| RD_424537021663_000 | computation | C in AFLOW crystal prototype A_cF240_202_h2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_424782075334_000 | computation | Reference Data From Materials Project: {formula:HgH2C6(NCl2)2,spaceGroup:P2_1/c,id:mp-698360} |
| RD_424989757874_000 | computation | Reference Data From Materials Project: {formula:Na3CrH10C6O17,spaceGroup:C2/c,id:mp-744027} |
| RD_425080913213_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P1,id:mp-767903} |
| RD_425160107209_000 | computation | Reference Data From Materials Project: {formula:H12RhC8NO6,spaceGroup:Pmcn,id:mp-555813} |
| RD_425320283824_000 | computation | Reference Data From Materials Project: {formula:BaCa(CO3)2,spaceGroup:P321,id:mp-556458} |
| RD_425560714718_000 | computation | Reference Data From Materials Project: {formula:Dy3PbC,spaceGroup:Pm-3m,id:mp-19818} |
| RD_425674665018_000 | computation | Reference Data From Materials Project: {formula:Sc3IrC4,spaceGroup:C2/m,id:mp-570074} |
| RD_425917447938_000 | computation | Reference Data From Materials Project: {formula:YNiBC,spaceGroup:P4/nmm,id:mp-612670} |
| RD_426189440440_000 | computation | Reference Data From Materials Project: {formula:Co3SnC,spaceGroup:Pm-3m,id:mp-20679} |
| RD_426785461477_000 | computation | Reference Data From Materials Project: {formula:ScRu3C,spaceGroup:Pm-3m,id:mp-7130} |
| RD_426921890871_000 | computation | Reference Data From Materials Project: {formula:Y5C2I9,spaceGroup:P2_1/c,id:mp-29426} |
| RD_427082319356_000 | computation | Reference Data From Materials Project: {formula:LiCrCO3F2,spaceGroup:Pmcn,id:mp-767637} |
| RD_427529768091_000 | computation | Reference Data From Materials Project: {formula:ErPH5CO7,spaceGroup:P-1,id:mp-558204} |
| RD_427977592928_000 | computation | Reference Data From Materials Project: {formula:KCN3O2,spaceGroup:P2_1/c,id:mp-558995} |
| RD_428155974305_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770009} |
| RD_428177821649_000 | computation | Reference Data From Materials Project: {formula:Na5H3(CO3)4,spaceGroup:P-1,id:mp-730460} |
| RD_428288977194_000 | computation | Reference Data From Materials Project: {formula:SiHC3O,spaceGroup:P2_1/c,id:mp-698558} |
| RD_428414803639_000 | computation | Reference Data From Materials Project: {formula:Hf3Zn3C,spaceGroup:Fd-3m,id:mp-722912} |
| RD_428514949469_000 | computation | CNb in AFLOW crystal prototype A5B6_mC22_12_agh_ij (metal-carbide; C5Nb6, ICSD #20695). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_428563880226_000 | computation | Reference Data From Materials Project: {formula:H2C3O4,spaceGroup:P4_12_12,id:mp-559232} |
| RD_428568786094_000 | computation | Reference Data From Materials Project: {formula:Co8C24(SO7)3,spaceGroup:Cc,id:mp-651461} |
| RD_428799361914_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_429259583651_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:Pc,id:mp-773710} |
| RD_429465361984_000 | computation | Reference Data From Materials Project: {formula:EuC2(SN)2,spaceGroup:C2/c,id:mp-22175} |
| RD_429570496254_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P2_1/c,id:mp-770238} |
| RD_429628679161_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_429837440821_000 | computation | Reference Data From Materials Project: {formula:Sm3GaC,spaceGroup:Pm-3m,id:mp-10602} |
| RD_430099295565_000 | computation | Reference Data From Materials Project: {formula:AgC2N3,spaceGroup:P3_121,id:mp-616521} |
| RD_430142383541_000 | computation | Reference Data From Materials Project: {formula:ReC5ClO5,spaceGroup:Pcmn,id:mp-648163} |
| RD_430351995734_000 | computation | Reference Data From Materials Project: {formula:Sc7CBr12,spaceGroup:R3,id:mp-504921} |
| RD_430559311975_000 | computation | Reference Data From Materials Project: {formula:KH(CN2)3,spaceGroup:P-1,id:mp-696886} |
| RD_430684358031_000 | computation | Reference Data From Materials Project: {formula:K3ErH9(C3O7)2,spaceGroup:Cc,id:mp-709058} |
| RD_432362075986_000 | computation | Reference Data From Materials Project: {formula:NaTeH12(CO)3,spaceGroup:P-31c,id:mp-558463} |
| RD_432402070923_000 | computation | C in AFLOW crystal prototype A_oC16_65_mn. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_432450389862_000 | computation | Reference Data From Materials Project: {formula:CsH7(C2O5)2,spaceGroup:P-1,id:mp-721753} |
| RD_432886918454_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(CO3)2,spaceGroup:F2dd,id:mp-768000} |
| RD_432895900978_000 | computation | Reference Data From Materials Project: {formula:ZnH10C4N6(ClO2)2,spaceGroup:P2_1/c,id:mp-707071} |
| RD_433077289539_000 | computation | Reference Data From Materials Project: {formula:Na(CO)2,spaceGroup:P2_1/c,id:mp-557976} |
| RD_433434935340_000 | computation | Reference Data From Materials Project: {formula:Li12V3FeP4(CO7)4,spaceGroup:Pm,id:mp-767693} |
| RD_433548059665_000 | computation | Reference Data From Materials Project: {formula:Li4Bi2C4SO16,spaceGroup:Fddd,id:mp-768991} |
| RD_433704019618_000 | computation | Reference Data From Materials Project: {formula:CdCO3,spaceGroup:R-3m,id:mp-654812} |
| RD_434098056867_000 | computation | Reference Data From Materials Project: {formula:H3CS,spaceGroup:P2_1/c,id:mp-554676} |
| RD_434172351346_000 | computation | Reference Data From Materials Project: {formula:Na2SnPCO7,spaceGroup:P2_1/m,id:mp-768137} |
| RD_434289483795_000 | computation | Reference Data From Materials Project: {formula:TlCuHCO4,spaceGroup:P6_3/m,id:mp-733590} |
| RD_434312882568_000 | computation | Reference Data From Materials Project: {formula:Cs2KCo(CN)6,spaceGroup:P2_1/c,id:mp-505662} |
| RD_434705979412_000 | computation | Reference Data From Materials Project: {formula:Nb2CS2,spaceGroup:P-3m1,id:mp-5745} |
| RD_434910715034_000 | computation | Reference Data From Materials Project: {formula:BaC10,spaceGroup:Im3,id:mp-18027} |
| RD_435120884424_000 | computation | Reference Data From Materials Project: {formula:AuCClO,spaceGroup:Ccmm,id:mp-561703} |
| RD_435509403547_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P(CO4)4,spaceGroup:C2/c,id:mp-776863} |
| RD_435619934701_000 | computation | Reference Data From Materials Project: {formula:La3PbC,spaceGroup:Pm-3m,id:mp-10611} |
| RD_435688370333_000 | computation | Reference Data From Materials Project: {formula:Al2P2H8C2NO8F,spaceGroup:P2_1/c,id:mp-708964} |
| RD_436641825587_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_436925760373_000 | computation | Reference Data From Materials Project: {formula:Ag2CN2,spaceGroup:P2_1/c,id:mp-574486} |
| RD_436962331821_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P2_1,id:mp-851038} |
| RD_437352709555_000 | computation | Reference Data From Materials Project: {formula:Nd3InC,spaceGroup:Pm-3m,id:mp-20385} |
| RD_437386414898_000 | computation | Reference Data From Materials Project: {formula:Sb3C2N(OF8)2,spaceGroup:P2_1/c,id:mp-566334} |
| RD_437695623858_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:I-42m,id:mp-545760} |
| RD_438077396506_000 | computation | Reference Data From Materials Project: {formula:CuH12C3SN6O7,spaceGroup:Pbcn,id:mp-774723} |
| RD_438429741557_000 | computation | Reference Data From Materials Project: {formula:Zr2CS,spaceGroup:P6_3/mmc,id:mp-5025} |
| RD_439170288238_000 | computation | Reference Data From Materials Project: {formula:CoAg(CO)4,spaceGroup:C2/m,id:mp-647969} |
| RD_439877450476_000 | computation | Reference Data From Materials Project: {formula:LiPr2C2N4F3,spaceGroup:C2/c,id:mp-561257} |
| RD_439956793388_000 | computation | Reference Data From Materials Project: {formula:Cs2LiFe(CN)6,spaceGroup:Fm-3m,id:mp-21013} |
| RD_439993631530_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_440076551660_000 | computation | Reference Data From Materials Project: {formula:SnH20C6(NCl3)2,spaceGroup:Pa3,id:mp-570348} |
| RD_440289459269_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_440538120369_000 | computation | Reference Data From Materials Project: {formula:Y3TlC,spaceGroup:Pm-3m,id:mp-9960} |
| RD_440569704504_000 | computation | Reference Data From Materials Project: {formula:Li4Ni2C4SO16,spaceGroup:Fddd,id:mp-779839} |
| RD_440742991615_000 | computation | Reference Data From Materials Project: {formula:Co2C2O7,spaceGroup:P2_1/c,id:mp-762895} |
| RD_440983140515_000 | computation | Reference Data From Materials Project: {formula:ZrRu3C,spaceGroup:Pm-3m,id:mp-10706} |
| RD_441127508296_000 | computation | Reference Data From Materials Project: {formula:H4CN2O,spaceGroup:P-42_1m,id:mp-23778} |
| RD_441376376398_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_441492542606_000 | computation | Reference Data From Materials Project: {formula:KCO3,spaceGroup:P2_1/c,id:mp-31302} |
| RD_441691260238_000 | computation | Reference Data From Materials Project: {formula:CuCSN,spaceGroup:Pcab,id:mp-553972} |
| RD_441912018911_000 | computation | Reference Data From Materials Project: {formula:Li2CuP6H20C2(N3O11)2,spaceGroup:P-1,id:mp-721086} |
| RD_442142912008_000 | computation | Reference Data From Materials Project: {formula:Zr6CI14,spaceGroup:Cmce,id:mp-28344} |
| RD_442279053634_000 | computation | Reference Data From Materials Project: {formula:K3H8RhC4(ClO6)2,spaceGroup:C2/m,id:mp-753955} |
| RD_442389513670_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:C2/c,id:mp-763508} |
| RD_442410081094_000 | computation | Reference Data From Materials Project: {formula:Pr3SnC,spaceGroup:Pm-3m,id:mp-20543} |
| RD_442554992581_000 | computation | Reference Data From Materials Project: {formula:Y2C3,spaceGroup:I-43d,id:mp-1695} |
| RD_442983754301_000 | computation | Reference Data From Materials Project: {formula:KCu(CN)2,spaceGroup:P2_1/c,id:mp-6802} |
| RD_443172644956_000 | computation | Reference Data From Materials Project: {formula:AgCNO,spaceGroup:R-3,id:mp-6814} |
| RD_443527167578_000 | computation | Reference Data From Materials Project: {formula:Mo2AsH18C6NO12,spaceGroup:P2_1/c,id:mp-744843} |
| RD_443819258505_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770263} |
| RD_444000380555_000 | computation | Reference Data From Materials Project: {formula:Ge3Mo5C,spaceGroup:P6_3/mcm,id:mp-18021} |
| RD_444075891818_000 | computation | Reference Data From Materials Project: {formula:Re2H6PbC(NO5)2,spaceGroup:P2_1/c,id:mp-774283} |
| RD_444088290287_000 | computation | Reference Data From Materials Project: {formula:Lu3TlC,spaceGroup:Pm-3m,id:mp-10607} |
| RD_445460775215_000 | computation | Reference Data From Materials Project: {formula:NiH18C4S6(N2O)4,spaceGroup:P2_12_12_1,id:mp-744395} |
| RD_445531323708_000 | computation | Reference Data From Materials Project: {formula:HgH10C3Br3N,spaceGroup:P2_1/c,id:mp-571511} |
| RD_445689669519_000 | computation | Reference Data From Materials Project: {formula:Ho4C5,spaceGroup:Pmcb,id:mp-15238} |
| RD_445812995008_000 | computation | Reference Data From Materials Project: {formula:H5CSN2ClO4,spaceGroup:P-1,id:mp-707816} |
| RD_445873327732_000 | computation | Reference Data From Materials Project: {formula:LiNiCSO7,spaceGroup:P2_1,id:mp-770369} |
| RD_445982042471_000 | computation | Reference Data From Materials Project: {formula:Cs2MgFe(CN)6,spaceGroup:Fm-3m,id:mp-7331} |
| RD_446664739884_000 | computation | Reference Data From Materials Project: {formula:ZnH14C2(N2Cl)4,spaceGroup:P2_1/c,id:mp-603910} |
| RD_446972363986_000 | computation | Reference Data From Materials Project: {formula:Pr2C(NO)2,spaceGroup:P-3m1,id:mp-9497} |
| RD_447384562206_000 | computation | Reference Data From Materials Project: {formula:C37F21,spaceGroup:P1,id:mp-555948} |
| RD_447538029321_000 | computation | Reference Data From Materials Project: {formula:Al4C3,spaceGroup:R-3m,id:mp-1591} |
| RD_448187483462_000 | computation | Reference Data From Materials Project: {formula:PC2S2N3,spaceGroup:P-1,id:mp-652353} |
| RD_448964840749_000 | computation | Reference Data From Materials Project: {formula:H4CS(NO)2,spaceGroup:Pmnb,id:mp-706973} |
| RD_449109427058_000 | computation | Reference Data From Materials Project: {formula:Pr2C3,spaceGroup:I-43d,id:mp-683} |
| RD_449184964383_000 | computation | Reference Data From Materials Project: {formula:HCNO,spaceGroup:C2/c,id:mp-24230} |
| RD_449198629468_000 | computation | Reference Data From Materials Project: {formula:Ti2GaC,spaceGroup:P6_3/mmc,id:mp-12537} |
| RD_449328415263_000 | computation | Reference Data From Materials Project: {formula:BH11C4BrNF4,spaceGroup:P2_1/m,id:mp-554318} |
| RD_449600608221_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_449780803667_000 | computation | Reference Data From Materials Project: {formula:CoH21C2N6Cl2O5,spaceGroup:P2_12_12_1,id:mp-603423} |
| RD_449849175623_000 | computation | Reference Data From Materials Project: {formula:Na2VPCO7,spaceGroup:P2_1,id:mp-769565} |
| RD_450005104016_000 | computation | Reference Data From Materials Project: {formula:K3NaUC3O11,spaceGroup:P-62c,id:mp-557407} |
| RD_450068287942_000 | computation | Reference Data From Materials Project: {formula:Ta2CS2,spaceGroup:P-3m1,id:mp-559976} |
| RD_450984115266_000 | computation | Reference Data From Materials Project: {formula:K2FePH5(CO5)2,spaceGroup:Pcab,id:mp-604118} |
| RD_451229488235_000 | computation | Reference Data From Materials Project: {formula:Cr2GaC,spaceGroup:P6_3/mmc,id:mp-20197} |
| RD_451322715825_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-768061} |
| RD_451339936903_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:Pnca,id:mp-556034} |
| RD_451633199507_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-769474} |
| RD_451658352093_000 | computation | Reference Data From Materials Project: {formula:CsAsH6(CSe)2,spaceGroup:C2/c,id:mp-866612} |
| RD_451852879249_000 | computation | Reference Data From Materials Project: {formula:KC2N3,spaceGroup:Pbma,id:mp-571394} |
| RD_452005858235_000 | computation | Reference Data From Materials Project: {formula:NbC,spaceGroup:Fm-3m,id:mp-910} |
| RD_452128399335_000 | computation | Reference Data From Materials Project: {formula:Ce5C2Br9,spaceGroup:Pmnb,id:mp-623670} |
| RD_452189590793_000 | computation | Reference Data From Materials Project: {formula:K2NaCo(CN)6,spaceGroup:P2_1/c,id:mp-567824} |
| RD_452303245251_000 | computation | Reference Data From Materials Project: {formula:HRu6C16NO16,spaceGroup:P2_1/c,id:mp-707833} |
| RD_452321045438_000 | computation | Reference Data From Materials Project: {formula:Fe2(CO)9,spaceGroup:P6_3/m,id:mp-643081} |
| RD_452539028206_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_452624820340_000 | computation | CNb in AFLOW crystal prototype A3B4_cP7_221_d_ac (metal-nitride; N4W3, ICSD #30370). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_453616057330_000 | computation | Reference Data From Materials Project: {formula:Hf2Al4C5,spaceGroup:R-3m,id:mp-568991} |
| RD_453699723024_000 | computation | Reference Data From Materials Project: {formula:La(BC)2,spaceGroup:P4/mbm,id:mp-10852} |
| RD_453851401981_000 | computation | Reference Data From Materials Project: {formula:LiCu2C2O7,spaceGroup:P-1,id:mp-752890} |
| RD_453926921807_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3C4,spaceGroup:P6_3/mmc,id:mp-570784} |
| RD_454312128720_000 | computation | Reference Data From Materials Project: {formula:CrCo3C16NO14,spaceGroup:P2_1/m,id:mp-648394} |
| RD_454607444568_000 | computation | C in AFLOW crystal prototype A_hR2_166_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_454670758406_000 | computation | Reference Data From Materials Project: {formula:Nb2PC,spaceGroup:P6_3/mmc,id:mp-9987} |
| RD_454859410764_000 | computation | Reference Data From Materials Project: {formula:Nd10(B3C4)3,spaceGroup:P4_12_12,id:mp-571244} |
| RD_454980233001_000 | computation | Reference Data From Materials Project: {formula:K2AgC3(SN)3,spaceGroup:P2_1/c,id:mp-680232} |
| RD_455036303210_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:P1,id:mp-774869} |
| RD_455046208498_000 | computation | Reference Data From Materials Project: {formula:Nb3B3C,spaceGroup:Cmcm,id:mp-29979} |
| RD_455047626245_000 | computation | Reference Data From Materials Project: {formula:TbCoC2,spaceGroup:C2mm,id:mp-5106} |
| RD_455150736672_000 | computation | Reference Data From Materials Project: {formula:Cr7C3,spaceGroup:Pnma,id:mp-19855} |
| RD_455504545669_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_455805173765_000 | computation | Reference Data From Materials Project: {formula:Ti2AlC,spaceGroup:P6_3/mmc,id:mp-12990} |
| RD_455831600364_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_455998543875_000 | computation | Reference Data From Materials Project: {formula:H24RuC8(S2Cl)2,spaceGroup:Pbca,id:mp-605665} |
| RD_456341335504_000 | computation | Reference Data From Materials Project: {formula:Na3SiCuCO7,spaceGroup:P2_1/m,id:mp-771162} |
| RD_456342479730_000 | computation | Reference Data From Materials Project: {formula:Sc3InC,spaceGroup:Pm-3m,id:mp-8578} |
| RD_456373905238_000 | computation | Reference Data From Materials Project: {formula:HCN,spaceGroup:I4mm,id:mp-644385} |
| RD_456771596123_000 | computation | Reference Data From Materials Project: {formula:V3AsC,spaceGroup:Cmcm,id:mp-27769} |
| RD_457008996881_000 | computation | Reference Data From Materials Project: {formula:ZnH16C3N8O7,spaceGroup:Cc,id:mp-738612} |
| RD_457141897239_000 | computation | Reference Data From Materials Project: {formula:La3AlC,spaceGroup:Pm-3m,id:mp-10600} |
| RD_457207215711_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2As(CO4)4,spaceGroup:Fd3,id:mp-769265} |
| RD_457370041501_000 | computation | Reference Data From Materials Project: {formula:K3NaUC3O11,spaceGroup:P-62c,id:mp-557407} |
| RD_457581282834_000 | computation | Reference Data From Materials Project: {formula:Al2Mo3C,spaceGroup:P4_132,id:mp-18093} |
| RD_457688365653_000 | computation | Reference Data From Materials Project: {formula:Nb3Co3C,spaceGroup:Fd-3m,id:mp-505601} |
| RD_458177118070_000 | computation | Reference Data From Materials Project: {formula:Sc7(CCl5)2,spaceGroup:C2/m,id:mp-29315} |
| RD_458245012786_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570156} |
| RD_458618687703_000 | computation | Reference Data From Materials Project: {formula:LaCN2Cl,spaceGroup:P2_1/m,id:mp-567373} |
| RD_459354115961_000 | computation | Reference Data From Materials Project: {formula:LiC2NO6,spaceGroup:R-3,id:mp-935266} |
| RD_459674475003_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2As(CO4)4,spaceGroup:Fd3,id:mp-772200} |
| RD_459685269900_000 | computation | Reference Data From Materials Project: {formula:C13Cl3,spaceGroup:P6_3/m,id:mp-646059} |
| RD_459795043315_000 | computation | Reference Data From Materials Project: {formula:LuNi2B2C,spaceGroup:I4/mmm,id:mp-6544} |
| RD_459885210632_000 | computation | Reference Data From Materials Project: {formula:Fe7C3,spaceGroup:P6_3mc,id:mp-18257} |
| RD_460110376599_000 | computation | Reference Data From Materials Project: {formula:H8C3SN2,spaceGroup:Pbca,id:mp-600371} |
| RD_460434193860_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_460759318244_000 | computation | Reference Data From Materials Project: {formula:SrCN2,spaceGroup:R-3m,id:mp-12317} |
| RD_461109123080_000 | computation | Reference Data From Materials Project: {formula:ReH(CO)4,spaceGroup:C2/c,id:mp-705527} |
| RD_461122378143_000 | computation | Reference Data From Materials Project: {formula:KC(NO2)2,spaceGroup:C2/c,id:mp-555541} |
| RD_461178010066_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P2_1,id:mp-773413} |
| RD_461464659248_000 | computation | Reference Data From Materials Project: {formula:Sm3PbC,spaceGroup:Pm-3m,id:mp-19758} |
| RD_461775890907_000 | computation | Reference Data From Materials Project: {formula:LaB2Rh2C,spaceGroup:I4/mmm,id:mp-6794} |
| RD_461914704140_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2C4SO16,spaceGroup:Fd3,id:mp-780528} |
| RD_462429985501_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:P1,id:mp-778085} |
| RD_462526062792_000 | computation | Reference Data From Materials Project: {formula:H3AuC2NCl,spaceGroup:P2_1,id:mp-569084} |
| RD_462877133390_000 | computation | Reference Data From Materials Project: {formula:BH11C4NClF4,spaceGroup:P2_1/m,id:mp-559235} |
| RD_463352029134_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/c,id:mp-767902} |
| RD_463452460149_000 | computation | Reference Data From Materials Project: {formula:PH15C18INCl2,spaceGroup:P2_1cn,id:mp-601200} |
| RD_463637203055_000 | computation | Reference Data From Materials Project: {formula:PrNi2B2C,spaceGroup:I4/mmm,id:mp-6140} |
| RD_463758631971_000 | computation | Reference Data From Materials Project: {formula:AlGe2P(H3C)8,spaceGroup:P-1,id:mp-568107} |
| RD_463783031682_000 | computation | CFe in AFLOW crystal prototype AB2_hP3_191_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_463802673137_000 | computation | Reference Data From Materials Project: {formula:Tb3(MnC3)2,spaceGroup:P6_3/m,id:mp-28827} |
| RD_464069784279_000 | computation | Reference Data From Materials Project: {formula:H8C3SeN2,spaceGroup:Pbca,id:mp-600366} |
| RD_464093338434_000 | computation | Reference Data From Materials Project: {formula:Er3TlC,spaceGroup:Pm-3m,id:mp-21028} |
| RD_464471154004_000 | computation | Reference Data From Materials Project: {formula:Sb3H18C6N,spaceGroup:P2_1/c,id:mp-761898} |
| RD_464536617744_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_464877572837_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P1,id:mp-771493} |
| RD_465105604732_000 | computation | Reference Data From Materials Project: {formula:Tl4Fe(CN)6,spaceGroup:P-1,id:mp-654202} |
| RD_465181312688_000 | computation | Reference Data From Materials Project: {formula:Na2PtC2,spaceGroup:P-3m1,id:mp-4366} |
| RD_465376093927_000 | computation | Reference Data From Materials Project: {formula:CO,spaceGroup:P2_13,id:mp-11875} |
| RD_465619512161_000 | computation | Reference Data From Materials Project: {formula:KCdC3(NO)3,spaceGroup:Pmnb,id:mp-17799} |
| RD_465701310160_000 | computation | Reference Data From Materials Project: {formula:AgH8C4S3(OF)3,spaceGroup:P2_1/c,id:mp-605808} |
| RD_465906621581_000 | computation | Reference Data From Materials Project: {formula:ThC2,spaceGroup:Pa3,id:mp-10720} |
| RD_466473660803_000 | computation | Reference Data From Materials Project: {formula:TlFeC3NO4,spaceGroup:P2_13,id:mp-24986} |
| RD_466566708332_000 | computation | Reference Data From Materials Project: {formula:Ir3(CO)8,spaceGroup:P-1,id:mp-667545} |
| RD_466685988025_000 | computation | Reference Data From Materials Project: {formula:NaCdH3(CO2)3,spaceGroup:Pcca,id:mp-557366} |
| RD_466687943450_000 | computation | Reference Data From Materials Project: {formula:AsH3CNOF9,spaceGroup:P-1,id:mp-697077} |
| RD_466786820292_000 | computation | Reference Data From Materials Project: {formula:Li2HoPCO7,spaceGroup:P2_1/m,id:mp-768200} |
| RD_467059904895_000 | computation | Reference Data From Materials Project: {formula:Si(CN2)2,spaceGroup:Pn-3m,id:mp-30160} |
| RD_467121091150_000 | computation | Reference Data From Materials Project: {formula:Ca9B2(CCl2)4,spaceGroup:Ccmm,id:mp-569892} |
| RD_467566680891_000 | computation | Reference Data From Materials Project: {formula:LaCN2F,spaceGroup:Cmcm,id:mp-556405} |
| RD_468117440554_000 | computation | Reference Data From Materials Project: {formula:PRu5C16(O5F)3,spaceGroup:P2_1/c,id:mp-667366} |
| RD_468207547053_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/c,id:mp-767892} |
| RD_468351825507_000 | computation | Reference Data From Materials Project: {formula:AgC3N3O2,spaceGroup:P1,id:mp-667508} |
| RD_468426777164_000 | computation | Reference Data From Materials Project: {formula:Na3YH12(CO5)3,spaceGroup:P6_3,id:mp-601241} |
| RD_468456937338_000 | computation | Reference Data From Materials Project: {formula:Y3InC,spaceGroup:Pm-3m,id:mp-19817} |
| RD_468530017451_000 | computation | Reference Data From Materials Project: {formula:BH5CN2,spaceGroup:Pna2_1,id:mp-696210} |
| RD_468684884443_000 | computation | Reference Data From Materials Project: {formula:YH7C4O11,spaceGroup:P4_2/n,id:mp-554793} |
| RD_468694911889_000 | computation | Reference Data From Materials Project: {formula:GaH19C8,spaceGroup:R-3c,id:mp-605088} |
| RD_468994805617_000 | computation | Reference Data From Materials Project: {formula:K2LuPCO7,spaceGroup:P2_1/m,id:mp-772832} |
| RD_469519010632_000 | computation | Reference Data From Materials Project: {formula:C6S3(N3Cl)2,spaceGroup:P2_1/c,id:mp-722472} |
| RD_469527724742_000 | computation | Reference Data From Materials Project: {formula:B6H10C2SBr,spaceGroup:P2_12_12_1,id:mp-849797} |
| RD_469621252788_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:Pc,id:mp-762429} |
| RD_469721127096_000 | computation | CO in AFLOW crystal prototype AB2_cP12_205_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_469767446533_000 | computation | Reference Data From Materials Project: {formula:KNaH6PtC4N4O3,spaceGroup:Cc,id:mp-696179} |
| RD_469987790754_000 | computation | Reference Data From Materials Project: {formula:AgB(CN)4,spaceGroup:P-43m,id:mp-10413} |
| RD_470038096984_000 | computation | Reference Data From Materials Project: {formula:Yb5Na7Li4C12O37,spaceGroup:Cm,id:mp-720657} |
| RD_470099540147_000 | computation | Reference Data From Materials Project: {formula:Sc2TlC,spaceGroup:P6_3/mmc,id:mp-13071} |
| RD_470197558412_000 | computation | Reference Data From Materials Project: {formula:Tm2C(NO)2,spaceGroup:P-3m1,id:mp-13039} |
| RD_470313083767_000 | computation | Reference Data From Materials Project: {formula:YbNa5H4(C2O7)2,spaceGroup:P-42_1c,id:mp-697925} |
| RD_470402900770_000 | computation | Reference Data From Materials Project: {formula:Li3TlPCO7,spaceGroup:P2_1,id:mp-771334} |
| RD_470687387518_000 | computation | Reference Data From Materials Project: {formula:BaCa(CO3)2,spaceGroup:P2_1/m,id:mp-6568} |
| RD_470849647381_000 | computation | Reference Data From Materials Project: {formula:Tm2C(NO)2,spaceGroup:P-3m1,id:mp-13039} |
| RD_471140206025_000 | computation | Reference Data From Materials Project: {formula:Li3SiCuCO7,spaceGroup:P2_1/m,id:mp-772051} |
| RD_471178065857_000 | computation | Reference Data From Materials Project: {formula:RbLaSi(CN2)4,spaceGroup:I-4,id:mp-568228} |
| RD_471210346819_000 | computation | CO in AFLOW crystal prototype AB2_tP6_136_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_471945494662_000 | computation | Reference Data From Materials Project: {formula:Na2DyPCO7,spaceGroup:P2_1/m,id:mp-768141} |
| RD_472070554282_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:Pc,id:mp-775405} |
| RD_472421714057_000 | computation | Reference Data From Materials Project: {formula:H18RuC6(SCl)3,spaceGroup:Pna2_1,id:mp-759409} |
| RD_472845521460_000 | computation | Reference Data From Materials Project: {formula:H11C10NO8,spaceGroup:Pbnb,id:mp-560961} |
| RD_473810587530_000 | computation | Reference Data From Materials Project: {formula:TlAu(CN)2,spaceGroup:Pcnb,id:mp-569173} |
| RD_474068004527_000 | computation | Reference Data From Materials Project: {formula:LiCoH24C8(N2O3)4,spaceGroup:P-3m1,id:mp-600348} |
| RD_474107366564_000 | computation | Reference Data From Materials Project: {formula:Li2BiPCO7,spaceGroup:P2_1/m,id:mp-768160} |
| RD_474279414641_000 | computation | Reference Data From Materials Project: {formula:Hf3Al3C5,spaceGroup:P6_3/mmc,id:mp-642493} |
| RD_474450520090_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:Cmme,id:mp-753425} |
| RD_474531366952_000 | computation | Reference Data From Materials Project: {formula:AgBH8C4(N2F)4,spaceGroup:P-1,id:mp-759882} |
| RD_475307672318_000 | computation | Reference Data From Materials Project: {formula:SrH6C2S2N2O3,spaceGroup:P2_1/c,id:mp-707312} |
| RD_475349042677_000 | computation | Reference Data From Materials Project: {formula:KB(CN)4,spaceGroup:I4_1/a,id:mp-574060} |
| RD_475371889828_000 | computation | Reference Data From Materials Project: {formula:HOs7C20O19,spaceGroup:P2_1/c,id:mp-720532} |
| RD_475468627862_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P2_1,id:mp-773528} |
| RD_475536923798_000 | computation | CFe 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_475561230091_000 | computation | Reference Data From Materials Project: {formula:Cu2H10C6S3N4,spaceGroup:P2_1/c,id:mp-555729} |
| RD_475758472231_000 | computation | Reference Data From Materials Project: {formula:Co3Bi(CO)9,spaceGroup:P6_3mc,id:mp-617237} |
| RD_475895243634_000 | computation | Reference Data From Materials Project: {formula:CaH2CO4,spaceGroup:P3_1,id:mp-560832} |
| RD_476049840724_000 | computation | Reference Data From Materials Project: {formula:CaMgUH24C3O23,spaceGroup:P2_1/m,id:mp-720999} |
| RD_476403492264_000 | computation | Reference Data From Materials Project: {formula:CsNiC3(SN)3,spaceGroup:P2_1/c,id:mp-672303} |
| RD_476555723669_000 | computation | Reference Data From Materials Project: {formula:LiNi(CO3)2,spaceGroup:P2_1/c,id:mp-762424} |
| RD_477276224155_000 | computation | Reference Data From Materials Project: {formula:Tb3TlC,spaceGroup:Pm-3m,id:mp-19836} |
| RD_477348740406_000 | computation | Reference Data From Materials Project: {formula:H4CSN2Cl,spaceGroup:Pbca,id:mp-720300} |
| RD_477417550108_000 | computation | Reference Data From Materials Project: {formula:ZnH16C4(Br2N)2,spaceGroup:P2_1/c,id:mp-567794} |
| RD_477769212312_000 | computation | Reference Data From Materials Project: {formula:CSe(ClF)3,spaceGroup:Pbca,id:mp-647549} |
| RD_477930820104_000 | computation | Reference Data From Materials Project: {formula:Sc2C,spaceGroup:P-3m1,id:mp-29941} |
| RD_477952025403_000 | computation | Reference Data From Materials Project: {formula:Nb4AlC3,spaceGroup:P6_3/mmc,id:mp-3103} |
| RD_478726426452_000 | computation | Reference Data From Materials Project: {formula:Mo3H24C8S13N2,spaceGroup:P31m,id:mp-677542} |
| RD_478951396666_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Pc,id:mp-645317} |
| RD_479096873281_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P1,id:mp-770045} |
| RD_479201001177_000 | computation | Reference Data From Materials Project: {formula:HfC,spaceGroup:Fm-3m,id:mp-21075} |
| RD_479373147530_000 | computation | Reference Data From Materials Project: {formula:K2Zn(CN)4,spaceGroup:Fd-3m,id:mp-6424} |
| RD_479384578793_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:Pa3,id:mp-20066} |
| RD_479417856975_000 | computation | Reference Data From Materials Project: {formula:B10H13CSN,spaceGroup:P2_1/c,id:mp-720402} |
| RD_479449163857_000 | computation | Reference Data From Materials Project: {formula:KAgCO3,spaceGroup:P1,id:mp-672695} |
| RD_479484504423_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO4)2,spaceGroup:P2_1/c,id:mp-762985} |
| RD_479539655423_000 | computation | Reference Data From Materials Project: {formula:Cu4H3C2N5,spaceGroup:P6_3mc,id:mp-601817} |
| RD_479624411434_000 | computation | CFe in AFLOW crystal prototype AB3_tI32_82_g_3g (Ni3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_479630162429_000 | computation | Reference Data From Materials Project: {formula:Nd3InC,spaceGroup:Pm-3m,id:mp-606671} |
| RD_479835924628_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:P6_522,id:mp-560265} |
| RD_479882161508_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Pn2_1m,id:mp-555256} |
| RD_479938737290_000 | computation | Reference Data From Materials Project: {formula:Zr3V3C,spaceGroup:Fd-3m,id:mp-505573} |
| RD_479947692296_000 | computation | Reference Data From Materials Project: {formula:Ca5Si2C2O13,spaceGroup:P2_1/c,id:mp-6753} |
| RD_479961729727_000 | computation | Reference Data From Materials Project: {formula:K3GdH6(C2O5)3,spaceGroup:P-1,id:mp-738657} |
| RD_480008754548_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769520} |
| RD_480061021285_000 | computation | Reference Data From Materials Project: {formula:MnTeC5O6F5,spaceGroup:Pbn2_1,id:mp-650943} |
| RD_480146419381_000 | computation | Reference Data From Materials Project: {formula:Nb2AsC,spaceGroup:P6_3/mmc,id:mp-9989} |
| RD_480156597560_000 | computation | Reference Data From Materials Project: {formula:LiH20C8ClO4,spaceGroup:C2/c,id:mp-738610} |
| RD_480651357354_000 | computation | Reference Data From Materials Project: {formula:SbH12C4NF4,spaceGroup:P2_1/c,id:mp-600218} |
| RD_481176987967_000 | computation | Reference Data From Materials Project: {formula:Ba(CO)4,spaceGroup:I4/mcm,id:mp-30237} |
| RD_481330239909_000 | computation | Reference Data From Materials Project: {formula:HgB(CN)4,spaceGroup:Pcmb,id:mp-669526} |
| RD_482067676051_000 | computation | Reference Data From Materials Project: {formula:PH6CNO3,spaceGroup:P2_1/c,id:mp-554756} |
| RD_482167336171_000 | computation | Reference Data From Materials Project: {formula:Ba9LiSi10C(ClO4)7,spaceGroup:Pnmm,id:mp-559419} |
| RD_482254369582_000 | computation | Reference Data From Materials Project: {formula:Co(CO3)2,spaceGroup:P2_1/c,id:mp-762909} |
| RD_482271874122_000 | computation | Reference Data From Materials Project: {formula:Co2C2O7,spaceGroup:P321,id:mp-763662} |
| RD_482326232167_000 | computation | Reference Data From Materials Project: {formula:Yb3GaC,spaceGroup:Pm-3m,id:mp-21206} |
| RD_482442283901_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_482460240103_000 | computation | Reference Data From Materials Project: {formula:MgC2S2(OF3)2,spaceGroup:P-1,id:mp-684804} |
| RD_482517181268_000 | computation | Reference Data From Materials Project: {formula:LiC,spaceGroup:Immm,id:mp-1378} |
| RD_482692513329_000 | computation | Reference Data From Materials Project: {formula:NdNiC2,spaceGroup:C2mm,id:mp-5383} |
| RD_483691592204_000 | computation | Reference Data From Materials Project: {formula:Mn5C2,spaceGroup:C2/c,id:mp-22749} |
| RD_483848237979_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-771292} |
| RD_483887521252_000 | computation | Reference Data From Materials Project: {formula:NbRu3C,spaceGroup:Pm-3m,id:mp-22351} |
| RD_484034878273_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P1,id:mp-769461} |
| RD_484212071584_000 | computation | Reference Data From Materials Project: {formula:Lu3SnC,spaceGroup:Pm-3m,id:mp-10609} |
| RD_484481764609_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:C2,id:mp-550320} |
| RD_484500044886_000 | computation | Reference Data From Materials Project: {formula:Sc3InC,spaceGroup:Pm-3m,id:mp-8578} |
| RD_484757811084_000 | computation | Reference Data From Materials Project: {formula:Nb2SnC,spaceGroup:P6_3/mmc,id:mp-5443} |
| RD_485170672347_000 | computation | Reference Data From Materials Project: {formula:ZnP2H14C2(NO)6,spaceGroup:Fdd2,id:mp-757310} |
| RD_485226579625_000 | computation | Reference Data From Materials Project: {formula:Na3CrH14(C3O8)2,spaceGroup:P-1,id:mp-743988} |
| RD_485452956344_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2C4SO16,spaceGroup:Fd3,id:mp-25759} |
| RD_485489322085_000 | computation | Reference Data From Materials Project: {formula:NaW6CCl18,spaceGroup:P6_3/m,id:mp-567182} |
| RD_485544125642_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC,spaceGroup:Pm-3m,id:mp-3271} |
| RD_486026741104_000 | computation | Reference Data From Materials Project: {formula:CrH9C6(S2O)3,spaceGroup:P2_1/c,id:mp-743958} |
| RD_486127054698_000 | computation | Reference Data From Materials Project: {formula:PuC,spaceGroup:Fm-3m,id:mp-280} |
| RD_486341311170_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P2_1,id:mp-775348} |
| RD_486435889958_000 | computation | Reference Data From Materials Project: {formula:La2CCl,spaceGroup:R-3m,id:mp-29404} |
| RD_486675273485_000 | computation | Reference Data From Materials Project: {formula:AlCr2C,spaceGroup:P6_3/mmc,id:mp-9956} |
| RD_487151438791_000 | computation | Reference Data From Materials Project: {formula:Eu4LiC3(IN2)3,spaceGroup:P6_3/mmc,id:mp-638276} |
| RD_487257271860_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775497} |
| RD_487273322603_000 | computation | Reference Data From Materials Project: {formula:H16Ru3C6(Cl3O7)2,spaceGroup:P-1,id:mp-758573} |
| RD_487392431702_000 | computation | Reference Data From Materials Project: {formula:SnCSNF,spaceGroup:Pmnb,id:mp-556146} |
| RD_487554289703_000 | computation | CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_487594169577_000 | computation | Reference Data From Materials Project: {formula:Li12MnNi3P4(CO7)4,spaceGroup:Pm,id:mp-767698} |
| RD_487614652212_000 | computation | Reference Data From Materials Project: {formula:Mo2H5C5N3O14,spaceGroup:Pnma,id:mp-744853} |
| RD_487767273367_000 | computation | Reference Data From Materials Project: {formula:Na3VAsCO7,spaceGroup:P2_1/m,id:mp-771560} |
| RD_487968781881_000 | computation | Reference Data From Materials Project: {formula:Ta2InC,spaceGroup:P6_3/mmc,id:mp-22144} |
| RD_488416029195_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2C4SO16,spaceGroup:Fd3,id:mp-769413} |
| RD_488471572132_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:Pbnm,id:mp-510623} |
| RD_488663532877_000 | computation | Reference Data From Materials Project: {formula:Ca3SiH30CSO25,spaceGroup:P6_3,id:mp-721098} |
| RD_488933610192_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P-1,id:mp-775602} |
| RD_489019627981_000 | computation | Reference Data From Materials Project: {formula:DyRh3C,spaceGroup:Pm-3m,id:mp-15856} |
| RD_489100184107_000 | computation | Reference Data From Materials Project: {formula:Ho3GaC,spaceGroup:Pm-3m,id:mp-10279} |
| RD_489543943063_000 | computation | Reference Data From Materials Project: {formula:RbH6C2S2NO4,spaceGroup:P2_1/c,id:mp-24180} |
| RD_490080785258_000 | computation | Reference Data From Materials Project: {formula:LiCrCO4,spaceGroup:Pmcn,id:mp-766650} |
| RD_490432657175_000 | computation | Reference Data From Materials Project: {formula:Mn3W3C,spaceGroup:Fd-3m,id:mp-15813} |
| RD_490814652196_000 | computation | Reference Data From Materials Project: {formula:CsMnCr(CN)6,spaceGroup:F-43m,id:mp-505752} |
| RD_490816061201_000 | computation | Reference Data From Materials Project: {formula:Na3ZnPCO7,spaceGroup:P2_1/m,id:mp-767545} |
| RD_491020357078_000 | computation | Reference Data From Materials Project: {formula:ReH12C4O5F,spaceGroup:P-1,id:mp-23707} |
| RD_491103924322_000 | computation | Reference Data From Materials Project: {formula:H14C3NF5,spaceGroup:P-1,id:mp-561300} |
| RD_491180043787_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P2_1,id:mp-767983} |
| RD_491354241310_000 | computation | Reference Data From Materials Project: {formula:Ti2InC,spaceGroup:P6_3/mmc,id:mp-20315} |
| RD_491501564502_000 | computation | Reference Data From Materials Project: {formula:Na4Cu2C4SO16,spaceGroup:Fddd,id:mp-779142} |
| RD_491642769148_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn3C,spaceGroup:Fd-3m,id:mp-697076} |
| RD_491689716192_000 | computation | Reference Data From Materials Project: {formula:KNiAu3(CN)6,spaceGroup:P312,id:mp-567861} |
| RD_491765211403_000 | computation | Reference Data From Materials Project: {formula:LiFe2(CO3)4,spaceGroup:P2_1,id:mp-763599} |
| RD_491771643429_000 | computation | Reference Data From Materials Project: {formula:K2NaH5(CO4)2,spaceGroup:Pmnb,id:mp-505771} |
| RD_491891585504_000 | computation | CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_492419332363_000 | computation | Reference Data From Materials Project: {formula:SrC10,spaceGroup:Im3,id:mp-17674} |
| RD_492697615640_000 | computation | Reference Data From Materials Project: {formula:FeSn2(CN)6,spaceGroup:P-3,id:mp-21231} |
| RD_492798049524_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2P(CO4)4,spaceGroup:Fd3,id:mp-770548} |
| RD_492806197964_000 | computation | Reference Data From Materials Project: {formula:Na2Sn(CO2)4,spaceGroup:C2/c,id:mp-554823} |
| RD_492893097730_000 | computation | Reference Data From Materials Project: {formula:Cs3SrCu2C7(SN)7,spaceGroup:I-42m,id:mp-572625} |
| RD_493243867786_000 | computation | Reference Data From Materials Project: {formula:Li2AsPCO7,spaceGroup:P2_1/m,id:mp-768153} |
| RD_493281927443_000 | computation | Reference Data From Materials Project: {formula:B9C,spaceGroup:P1,id:mp-633538} |
| RD_493399241112_000 | computation | Reference Data From Materials Project: {formula:Na2LaPCO7,spaceGroup:P2_1/m,id:mp-767533} |
| RD_493761154921_000 | computation | Reference Data From Materials Project: {formula:LiCo2C2O7,spaceGroup:C2,id:mp-763600} |
| RD_494024691639_000 | computation | Reference Data From Materials Project: {formula:KCSeN,spaceGroup:P2_1/c,id:mp-568943} |
| RD_494313073745_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_494428445308_000 | computation | Reference Data From Materials Project: {formula:Ge2C2(SeF2)3,spaceGroup:Fd-3m,id:mp-541146} |
| RD_494664464315_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P-43m,id:mp-571653} |
| RD_494753497961_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_495118512528_000 | computation | Reference Data From Materials Project: {formula:Na3VSiCO7,spaceGroup:P2_1/m,id:mp-771420} |
| RD_495127555724_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P1,id:mp-767911} |
| RD_495284451511_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_495466113771_000 | computation | Reference Data From Materials Project: {formula:H8CN2(ClO5)2,spaceGroup:Pcnb,id:mp-560730} |
| RD_495646777268_000 | computation | Reference Data From Materials Project: {formula:K2Pd(CN)4,spaceGroup:P2_1/c,id:mp-11893} |
| RD_495880224530_000 | computation | Reference Data From Materials Project: {formula:Rb4H4C3O10,spaceGroup:Pnma,id:mp-863420} |
| RD_495973196999_000 | computation | Reference Data From Materials Project: {formula:Ti2GeC,spaceGroup:P6_3/mmc,id:mp-9958} |
| RD_496021219345_000 | computation | Reference Data From Materials Project: {formula:KC2N3,spaceGroup:P2_1/c,id:mp-637235} |
| RD_496396257066_000 | computation | Reference Data From Materials Project: {formula:Ti3TlC,spaceGroup:Pm-3m,id:mp-4563} |
| RD_496584487708_000 | computation | Reference Data From Materials Project: {formula:H4Ru3C9N2O9,spaceGroup:P-1,id:mp-720439} |
| RD_496664789598_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/c,id:mp-767876} |
| RD_496875732002_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:P4_2/mnm,id:mp-644607} |
| RD_496898843406_000 | computation | Reference Data From Materials Project: {formula:V6C5,spaceGroup:P3_112,id:mp-28731} |
| RD_497001667047_000 | computation | Reference Data From Materials Project: {formula:Sr3BCNCl2,spaceGroup:Pmcn,id:mp-616577} |
| RD_497130423195_000 | computation | Reference Data From Materials Project: {formula:LuC2,spaceGroup:I4/mmm,id:mp-8371} |
| RD_497256019806_000 | computation | Reference Data From Materials Project: {formula:KC10,spaceGroup:Im3,id:mp-16791} |
| RD_497425143496_000 | computation | Reference Data From Materials Project: {formula:Li2CoCSO7,spaceGroup:P2_1/m,id:mp-772371} |
| RD_497573260837_000 | computation | CSi in AFLOW crystal prototype A2B_tP6_131_i_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_497691878570_000 | computation | Reference Data From Materials Project: {formula:Zr3V3C,spaceGroup:Fd-3m,id:mp-505573} |
| RD_498191628643_000 | computation | Reference Data From Materials Project: {formula:La2C3,spaceGroup:I-43d,id:mp-1184} |
| RD_498263070281_000 | computation | Reference Data From Materials Project: {formula:Sm(C2N3)3,spaceGroup:Ccmm,id:mp-569221} |
| RD_498365329018_000 | computation | Reference Data From Materials Project: {formula:Ag(CO)2,spaceGroup:C2/c,id:mp-654937} |
| RD_498381602509_000 | computation | BC in AFLOW crystal prototype AB5_aP12_2_i_5i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_498430883802_000 | computation | Reference Data From Materials Project: {formula:K2Zn(CN)4,spaceGroup:Fd-3m,id:mp-6424} |
| RD_498756168072_000 | computation | CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_498944747789_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-2930} |
| RD_499748404524_000 | computation | Reference Data From Materials Project: {formula:Sc2GaC,spaceGroup:P6_3/mmc,id:mp-16733} |
| RD_500523952644_000 | computation | Reference Data From Materials Project: {formula:Nd3AlC,spaceGroup:Pm-3m,id:mp-571330} |
| RD_500534294436_000 | computation | Reference Data From Materials Project: {formula:CoH32C8S4(NO5)2,spaceGroup:P2_1/c,id:mp-656153} |
| RD_500742000085_000 | computation | Reference Data From Materials Project: {formula:CdH9C3NCl3,spaceGroup:P6_3/m,id:mp-698392} |
| RD_500800038784_000 | computation | Reference Data From Materials Project: {formula:Sr(C2N3)2,spaceGroup:C2/c,id:mp-29961} |
| RD_500949985573_000 | computation | Reference Data From Materials Project: {formula:Na2Cu(CO3)2,spaceGroup:P2_1/c,id:mp-6090} |
| RD_501348838054_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-10041} |
| RD_501467670536_000 | computation | Reference Data From Materials Project: {formula:Dy(BC)2,spaceGroup:P4/mbm,id:mp-2958} |
| RD_501671018990_000 | computation | Reference Data From Materials Project: {formula:Cr(CO)6,spaceGroup:Pcmn,id:mp-647812} |
| RD_501762388553_000 | computation | Reference Data From Materials Project: {formula:Li6MnVP2(CO7)2,spaceGroup:Pm,id:mp-767281} |
| RD_501786970768_000 | computation | Reference Data From Materials Project: {formula:ZnCO3,spaceGroup:R-3c,id:mp-9812} |
| RD_502025936469_000 | computation | Reference Data From Materials Project: {formula:Hf3(Al2C3)2,spaceGroup:R-3m,id:mp-567970} |
| RD_502292012432_000 | computation | CFe in AFLOW crystal prototype A2B5_aP28_2_4i_10i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_502469227259_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:P-43m,id:mp-605824} |
| RD_502611790609_000 | computation | Reference Data From Materials Project: {formula:K2PtC4(SN)4,spaceGroup:P2_1/c,id:mp-616240} |
| RD_502771393248_000 | computation | Reference Data From Materials Project: {formula:ZnFe3C,spaceGroup:Pm-3m,id:mp-10266} |
| RD_502785857145_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-11714} |
| RD_502834585895_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:Cm,id:mp-769517} |
| RD_502851033308_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_503132520416_000 | computation | Reference Data From Materials Project: {formula:CsHCO2,spaceGroup:Pcmb,id:mp-542704} |
| RD_503744413841_000 | computation | Reference Data From Materials Project: {formula:Na3SnPCO7,spaceGroup:P2_1,id:mp-771335} |
| RD_503852891214_000 | computation | CN in AFLOW crystal prototype A3B2_cP20_215_i_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_503916806505_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_503954951210_000 | computation | Reference Data From Materials Project: {formula:AsP3H18C6(SO)6,spaceGroup:P-1,id:mp-553984} |
| RD_504211650249_000 | computation | CPt in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_504377887921_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P-1,id:mp-775613} |
| RD_504479023376_000 | computation | Reference Data From Materials Project: {formula:Tm3InC,spaceGroup:Pm-3m,id:mp-21292} |
| RD_504496869828_000 | computation | Reference Data From Materials Project: {formula:CIF7,spaceGroup:P2_1/c,id:mp-29409} |
| RD_504531862002_000 | computation | Reference Data From Materials Project: {formula:MnInFe(CO)9,spaceGroup:P-1,id:mp-651406} |
| RD_504771213227_000 | computation | Reference Data From Materials Project: {formula:Mo3H24C8S13N2,spaceGroup:P31m,id:mp-677542} |
| RD_504828756689_000 | computation | Reference Data From Materials Project: {formula:PH9C2NO3F,spaceGroup:Pbca,id:mp-600215} |
| RD_504841227530_000 | computation | Reference Data From Materials Project: {formula:Co3C7S2O7,spaceGroup:P-1,id:mp-744440} |
| RD_505212223789_000 | computation | Reference Data From Materials Project: {formula:KH3C2O3,spaceGroup:P-1,id:mp-643365} |
| RD_505333657525_000 | computation | Reference Data From Materials Project: {formula:Ba4NaCu(CO5)2,spaceGroup:I-42m,id:mp-6841} |
| RD_505371284550_000 | computation | Reference Data From Materials Project: {formula:H2CS3,spaceGroup:P2_1/c,id:mp-709098} |
| RD_505465534600_000 | computation | Reference Data From Materials Project: {formula:CSCl(OF)3,spaceGroup:P2_1/c,id:mp-558648} |
| RD_505607430032_000 | computation | Reference Data From Materials Project: {formula:MgH40C10Br2(N2O)10,spaceGroup:P2_1/c,id:mp-707720} |
| RD_506260736271_000 | computation | Reference Data From Materials Project: {formula:Li2CuCO4,spaceGroup:P2_1/c,id:mp-757660} |
| RD_506313983651_000 | computation | Reference Data From Materials Project: {formula:KScH4(C2O5)2,spaceGroup:P6_222,id:mp-554515} |
| RD_506762174580_000 | computation | Reference Data From Materials Project: {formula:Nb6C5,spaceGroup:C2/m,id:mp-2760} |
| RD_507049959733_000 | computation | Reference Data From Materials Project: {formula:FeH4(CO3)2,spaceGroup:C2/c,id:mp-743926} |
| RD_507775474473_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2As(CO4)4,spaceGroup:C2/c,id:mp-771195} |
| RD_508175719382_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:I-42m,id:mp-551848} |
| RD_508292701344_000 | computation | Reference Data From Materials Project: {formula:Bi2W3(CO)15,spaceGroup:P-1,id:mp-705040} |
| RD_508325217540_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3mc,id:mp-567770} |
| RD_508394226626_000 | computation | Reference Data From Materials Project: {formula:Mn23C6,spaceGroup:Fm-3m,id:mp-542830} |
| RD_508598029990_000 | computation | Reference Data From Materials Project: {formula:Ho2H4CO7,spaceGroup:P2_1/c,id:mp-697339} |
| RD_508655752326_000 | computation | Reference Data From Materials Project: {formula:Na4Sn2C4SO16,spaceGroup:P1,id:mp-768326} |
| RD_508981962695_000 | computation | Reference Data From Materials Project: {formula:Na3FePCO7,spaceGroup:P2_1,id:mp-771600} |
| RD_509214781388_000 | computation | Reference Data From Materials Project: {formula:H2CO2,spaceGroup:Pc2_1n,id:mp-558412} |
| RD_509250320850_000 | computation | Reference Data From Materials Project: {formula:P3H22C3N9O11,spaceGroup:P2_1/c,id:mp-720461} |
| RD_509289846511_000 | computation | Reference Data From Materials Project: {formula:Ti2AlC,spaceGroup:P6_3/mmc,id:mp-12990} |
| RD_509329451294_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/m,id:mp-25666} |
| RD_510051949055_000 | computation | Reference Data From Materials Project: {formula:PH6CNO3,spaceGroup:Pbca,id:mp-542745} |
| RD_510590772195_000 | computation | Reference Data From Materials Project: {formula:GdH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-707824} |
| RD_511095775093_000 | computation | Reference Data From Materials Project: {formula:CuH11C5NO6,spaceGroup:C2/c,id:mp-698401} |
| RD_511141752623_000 | computation | Reference Data From Materials Project: {formula:Sc2GaC,spaceGroup:P6_3/mmc,id:mp-16733} |