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_115057064441_000 | computation | Reference Data From Materials Project: {formula:Ce2C3,spaceGroup:I-43d,id:mp-20181} |
| RD_115125857965_000 | computation | Reference Data From Materials Project: {formula:Ce6B2(CBr)3,spaceGroup:P2/m,id:mp-570060} |
| RD_115241343002_000 | computation | C in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_115704826060_000 | computation | Reference Data From Materials Project: {formula:KC2N3,spaceGroup:Pmnb,id:mp-637256} |
| RD_116004823824_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-776731} |
| RD_116125051709_000 | computation | Reference Data From Materials Project: {formula:Mn2PH9(C4O3)3,spaceGroup:P2_1/c,id:mp-744610} |
| RD_116474840161_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-769489} |
| RD_117060499086_000 | computation | Reference Data From Materials Project: {formula:Ni3GeC,spaceGroup:Pm-3m,id:mp-8370} |
| RD_117088407952_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2As(CO4)4,spaceGroup:Fd3,id:mp-770747} |
| RD_117138930236_000 | computation | Reference Data From Materials Project: {formula:CsY10(C2I9)2,spaceGroup:P-1,id:mp-669309} |
| RD_117300574650_000 | computation | Reference Data From Materials Project: {formula:V2AsC,spaceGroup:P6_3/mmc,id:mp-10046} |
| RD_117396459767_000 | computation | Reference Data From Materials Project: {formula:Li2CrAsCO7,spaceGroup:P2_1/m,id:mp-773176} |
| RD_118000316355_000 | computation | CPt in AFLOW crystal prototype AB_hP2_187_a_d (Tungsten Carbide). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_118141239496_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:C2,id:mp-551561} |
| RD_118165749099_000 | computation | Reference Data From Materials Project: {formula:LiFe(CO3)2,spaceGroup:Cc,id:mp-763377} |
| RD_118253542427_000 | computation | Reference Data From Materials Project: {formula:Sr2C(NCl)2,spaceGroup:C2/m,id:mp-567655} |
| RD_118429960693_000 | computation | Reference Data From Materials Project: {formula:SmH3(CO2)3,spaceGroup:R3m,id:mp-23771} |
| RD_118518094442_000 | computation | Reference Data From Materials Project: {formula:KCePCO7,spaceGroup:P2_1,id:mp-756880} |
| RD_118520655560_000 | computation | Reference Data From Materials Project: {formula:AgCSN,spaceGroup:Pmnn,id:mp-562550} |
| RD_118714187145_000 | computation | Reference Data From Materials Project: {formula:K3CrC5N6O,spaceGroup:P2an,id:mp-705039} |
| RD_118746318307_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_118926063231_000 | computation | Reference Data From Materials Project: {formula:KZr6CCl15,spaceGroup:Pcmm,id:mp-570066} |
| RD_119070295755_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-6,id:mp-758997} |
| RD_119090674870_000 | computation | Reference Data From Materials Project: {formula:V4P2C,spaceGroup:P-62m,id:mp-29634} |
| RD_119243844757_000 | computation | Reference Data From Materials Project: {formula:CsMnCr(CN)6,spaceGroup:F-43m,id:mp-505752} |
| RD_119324478249_000 | computation | Reference Data From Materials Project: {formula:Ca(BC)2,spaceGroup:P4_2/mmc,id:mp-15607} |
| RD_119383191784_000 | computation | Reference Data From Materials Project: {formula:ZnAs2C6S12N12(OF2)6,spaceGroup:P-3,id:mp-556173} |
| RD_119512603686_000 | computation | Reference Data From Materials Project: {formula:LiB6C,spaceGroup:Cm2m,id:mp-569450} |
| RD_119529507816_000 | computation | Reference Data From Materials Project: {formula:Na3SrPCO7,spaceGroup:P2_1/m,id:mp-767431} |
| RD_119658980649_000 | computation | CSi in AFLOW crystal prototype A2B_cP12_205_c_a (binary oxide (R. Friedrich), ICSD #87178). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_119807803162_000 | computation | Reference Data From Materials Project: {formula:NaPrPCO7,spaceGroup:P2_1,id:mp-767717} |
| RD_119833402450_000 | computation | CNb in AFLOW crystal prototype AB2_oP12_62_c_2c (metal-carbide; C1Nb2, ICSD #31973). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_120089296567_000 | computation | Reference Data From Materials Project: {formula:KGePCO7,spaceGroup:P2_1,id:mp-754175} |
| RD_120163696826_000 | computation | Reference Data From Materials Project: {formula:PrCoC2,spaceGroup:Cc,id:mp-567341} |
| RD_120358519712_000 | computation | Reference Data From Materials Project: {formula:BiRu2(CO)6,spaceGroup:P2_1/c,id:mp-652854} |
| RD_120635184875_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:C2,id:mp-763558} |
| RD_120711358009_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/c,id:mp-767901} |
| RD_120831495485_000 | computation | Reference Data From Materials Project: {formula:Yb2C(NO)2,spaceGroup:P-3m1,id:mp-13041} |
| RD_120971471292_000 | computation | Reference Data From Materials Project: {formula:Pb2CO3F2,spaceGroup:Pnca,id:mp-555946} |
| RD_121213866807_000 | computation | Reference Data From Materials Project: {formula:Li6V2C4SO16,spaceGroup:Fd3,id:mp-777141} |
| RD_121390629499_000 | computation | Reference Data From Materials Project: {formula:ReH(CO)4,spaceGroup:P-1,id:mp-722571} |
| RD_121442881110_000 | computation | Reference Data From Materials Project: {formula:Ni3Mo3C,spaceGroup:Fd-3m,id:mp-569179} |
| RD_121518191432_000 | computation | Reference Data From Materials Project: {formula:HgH2C6(NCl2)2,spaceGroup:P2_1/c,id:mp-736545} |
| RD_121582760764_000 | computation | CNb in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_121659236678_000 | computation | Reference Data From Materials Project: {formula:Pr3PbC,spaceGroup:Pm-3m,id:mp-20388} |
| RD_121913857188_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770293} |
| RD_121947553932_000 | computation | Reference Data From Materials Project: {formula:MnH30C8(N13O9)2,spaceGroup:P-1,id:mp-744693} |
| RD_122187521604_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P-1,id:mp-772706} |
| RD_122670654224_000 | computation | Reference Data From Materials Project: {formula:Mg2C3,spaceGroup:Pmnn,id:mp-28793} |
| RD_122710585352_000 | computation | Reference Data From Materials Project: {formula:Cs2PdC2,spaceGroup:P-3m1,id:mp-505824} |
| RD_123501966434_000 | computation | Reference Data From Materials Project: {formula:ZnH6(CO3)2,spaceGroup:P2_1/c,id:mp-24313} |
| RD_123792569552_000 | computation | Reference Data From Materials Project: {formula:MgCo3C,spaceGroup:Pm-3m,id:mp-20424} |
| RD_123808884525_000 | computation | Reference Data From Materials Project: {formula:K3CrC3N3O4,spaceGroup:P2/c,id:mp-565411} |
| RD_123849608993_000 | computation | CMn 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_124005806699_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-768085} |
| RD_124277516839_000 | computation | Reference Data From Materials Project: {formula:VRu3C,spaceGroup:Pm-3m,id:mp-21862} |
| RD_124313087761_000 | computation | Reference Data From Materials Project: {formula:NaMnCr(CN)6,spaceGroup:F-43m,id:mp-622496} |
| RD_124537104422_000 | computation | Reference Data From Materials Project: {formula:KCN,spaceGroup:Cm,id:mp-20134} |
| RD_124818319447_000 | computation | Reference Data From Materials Project: {formula:Sc3InC,spaceGroup:Pm-3m,id:mp-8578} |
| RD_124897774000_000 | computation | Reference Data From Materials Project: {formula:NaB(CN)4,spaceGroup:Fd-3m,id:mp-571433} |
| RD_124903232450_000 | computation | Reference Data From Materials Project: {formula:La3B(CBr)2,spaceGroup:Pmcn,id:mp-569072} |
| RD_125061283832_000 | computation | Reference Data From Materials Project: {formula:Gd2B3C2,spaceGroup:Cmmm,id:mp-28702} |
| RD_125226625542_000 | computation | Reference Data From Materials Project: {formula:Fe6Sn2(CO)23,spaceGroup:P-1,id:mp-653267} |
| RD_125310053372_000 | computation | Reference Data From Materials Project: {formula:V2GeC,spaceGroup:P6_3/mmc,id:mp-9957} |
| RD_125418919446_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-775537} |
| RD_125519452947_000 | computation | Reference Data From Materials Project: {formula:Ni3H12C10NO6,spaceGroup:P-3,id:mp-565911} |
| RD_125541617108_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-1,id:mp-760512} |
| RD_125614977208_000 | computation | Reference Data From Materials Project: {formula:Na3SiSbCO7,spaceGroup:P2_1/m,id:mp-772713} |
| RD_125668597292_000 | computation | Reference Data From Materials Project: {formula:BaCeC2O6F,spaceGroup:P-3c1,id:mp-559451} |
| RD_125801552675_000 | computation | Reference Data From Materials Project: {formula:H8C3S2,spaceGroup:P2_1/c,id:mp-555848} |
| RD_125839051944_000 | computation | Reference Data From Materials Project: {formula:Sc3PbC,spaceGroup:Pm-3m,id:mp-21035} |
| RD_126108863205_000 | computation | Reference Data From Materials Project: {formula:Na4Fe2C4SO16,spaceGroup:Fddd,id:mp-779240} |
| RD_126133430641_000 | computation | Reference Data From Materials Project: {formula:H10C3NClO,spaceGroup:Pcmn,id:mp-554568} |
| RD_126400712164_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_127118941437_000 | computation | Reference Data From Materials Project: {formula:PC2S2N3,spaceGroup:P-1,id:mp-672315} |
| RD_127209012368_000 | computation | Reference Data From Materials Project: {formula:NaHCO3,spaceGroup:P2_1/c,id:mp-696396} |
| RD_127216955712_000 | computation | Reference Data From Materials Project: {formula:MgH16C4S4N2(O4F3)4,spaceGroup:P2_1/c,id:mp-606304} |
| RD_127427907675_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:P-6m2,id:mp-1894} |
| RD_127646226526_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_127835899766_000 | computation | Reference Data From Materials Project: {formula:Na2LiFePCO7,spaceGroup:P1,id:mp-773690} |
| RD_128303412053_000 | computation | Reference Data From Materials Project: {formula:NiH14C3NCl3O2,spaceGroup:Pmcn,id:mp-600519} |
| RD_128570490353_000 | computation | Reference Data From Materials Project: {formula:YbH7C3O8,spaceGroup:P-1,id:mp-555985} |
| RD_128961983503_000 | computation | Reference Data From Materials Project: {formula:NdRhC2,spaceGroup:C2mm,id:mp-8540} |
| RD_129005965136_000 | computation | Reference Data From Materials Project: {formula:NiH24C2S2(N3O7)2,spaceGroup:P2_1/c,id:mp-744811} |
| RD_129339636153_000 | computation | Reference Data From Materials Project: {formula:CdH24C4(BrN2)6,spaceGroup:P2_1/c,id:mp-707501} |
| RD_129555082586_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P31c,id:mp-9410} |
| RD_129698038102_000 | computation | Reference Data From Materials Project: {formula:Cr2GaC,spaceGroup:P6_3/mmc,id:mp-20197} |
| RD_130045678205_000 | computation | Reference Data From Materials Project: {formula:CdH6(CO3)2,spaceGroup:P2_1/c,id:mp-24749} |
| RD_130390216591_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:C2,id:mp-551176} |
| RD_130409396559_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_131623249579_000 | computation | Reference Data From Materials Project: {formula:LaH3(CO2)3,spaceGroup:R3m,id:mp-642729} |
| RD_131897819893_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(CO3)2,spaceGroup:P2_1/c,id:mp-763873} |
| RD_132157266690_000 | computation | Reference Data From Materials Project: {formula:CdHg3C6S6(N3Cl)2,spaceGroup:R3c,id:mp-680331} |
| RD_132335412044_000 | computation | Reference Data From Materials Project: {formula:HCN,spaceGroup:P2_1/c,id:mp-510458} |
| RD_132837274271_000 | computation | Reference Data From Materials Project: {formula:H2Ru4(CO)13,spaceGroup:P-1,id:mp-721193} |
| RD_133327325442_000 | computation | Reference Data From Materials Project: {formula:Rb2NaCr(CN)6,spaceGroup:P2_1/c,id:mp-17509} |
| RD_133601041127_000 | computation | Reference Data From Materials Project: {formula:La2CO5,spaceGroup:C2/c,id:mp-555349} |
| RD_133710842494_000 | computation | Reference Data From Materials Project: {formula:Ca11(CN5)2,spaceGroup:P4_2/mnm,id:mp-4800} |
| RD_133844056531_000 | computation | Reference Data From Materials Project: {formula:Cs3KRe6C6(S4N3)2,spaceGroup:Ia3,id:mp-555611} |
| RD_134137516819_000 | computation | Reference Data From Materials Project: {formula:Ca2CuH6(CO2)6,spaceGroup:C2/c,id:mp-709019} |
| RD_134413937940_000 | computation | Reference Data From Materials Project: {formula:Dy2Fe14C,spaceGroup:P4_2/mnm,id:mp-571165} |
| RD_134586773416_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-779262} |
| RD_134669525022_000 | computation | Reference Data From Materials Project: {formula:Cd2Os(CN)6,spaceGroup:P-31m,id:mp-568932} |
| RD_134930915986_000 | computation | Reference Data From Materials Project: {formula:V(CO)6,spaceGroup:Pcmn,id:mp-647985} |
| RD_135525773866_000 | computation | Reference Data From Materials Project: {formula:Al6C3N2,spaceGroup:Pm,id:mp-696353} |
| RD_135575715291_000 | computation | Reference Data From Materials Project: {formula:Cd2Ru(CN)6,spaceGroup:P-31m,id:mp-568373} |
| RD_135969620210_000 | computation | Reference Data From Materials Project: {formula:KCuC2,spaceGroup:P4_2/mmc,id:mp-5256} |
| RD_136017225800_000 | computation | Reference Data From Materials Project: {formula:GaGe5H6C4NO12,spaceGroup:C2,id:mp-684743} |
| RD_136127879157_000 | computation | Reference Data From Materials Project: {formula:BaMnCO3F2,spaceGroup:P6_3/m,id:mp-19054} |
| RD_136145382018_000 | computation | Reference Data From Materials Project: {formula:CoH6(CO3)2,spaceGroup:P2_1/c,id:mp-548747} |
| RD_136161421859_000 | computation | Reference Data From Materials Project: {formula:Li2CrCSO7,spaceGroup:P2_1/m,id:mp-770067} |
| RD_136560554127_000 | computation | Reference Data From Materials Project: {formula:FeNi2(CN)6,spaceGroup:F-43m,id:mp-21498} |
| RD_136573404394_000 | computation | Reference Data From Materials Project: {formula:CuB2(CN)8,spaceGroup:C2/m,id:mp-568532} |
| RD_136838408951_000 | computation | Reference Data From Materials Project: {formula:LuNiBC,spaceGroup:P4/nmm,id:mp-6188} |
| RD_136849337279_000 | computation | Reference Data From Materials Project: {formula:YRh3C,spaceGroup:Pm-3m,id:mp-22120} |
| RD_137133015820_000 | computation | Reference Data From Materials Project: {formula:Na2SiSnCO7,spaceGroup:P2_1/m,id:mp-771774} |
| RD_137437791199_000 | computation | Reference Data From Materials Project: {formula:CoH16C3N8O7,spaceGroup:Cc,id:mp-744002} |
| RD_137460061677_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_137703168486_000 | computation | Reference Data From Materials Project: {formula:W6CCl16,spaceGroup:Pcmn,id:mp-680486} |
| RD_137738101327_000 | computation | Reference Data From Materials Project: {formula:Pu2C3,spaceGroup:I-43d,id:mp-19891} |
| RD_137947641173_000 | computation | Reference Data From Materials Project: {formula:Ti3TlC,spaceGroup:Pm-3m,id:mp-4563} |
| RD_138240439585_000 | computation | Reference Data From Materials Project: {formula:Os2(CO)7,spaceGroup:C2/c,id:mp-28636} |
| RD_138347731348_000 | computation | Reference Data From Materials Project: {formula:K2NiPCO7,spaceGroup:P2_1/m,id:mp-773431} |
| RD_138407407283_000 | computation | Reference Data From Materials Project: {formula:ErRh3C,spaceGroup:Pm-3m,id:mp-568727} |
| RD_138511744601_000 | computation | Reference Data From Materials Project: {formula:Li12V3CrP4(CO7)4,spaceGroup:Pm,id:mp-767729} |
| RD_138887421859_000 | computation | Reference Data From Materials Project: {formula:Cr23C6,spaceGroup:Fm-3m,id:mp-723} |
| RD_138927667709_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-769693} |
| RD_139551395752_000 | computation | Reference Data From Materials Project: {formula:Fe21(MoC3)2,spaceGroup:Fm-3m,id:mp-641587} |
| RD_139779529765_000 | computation | Reference Data From Materials Project: {formula:Na2AsPCO7,spaceGroup:P2_1/m,id:mp-767546} |
| RD_139971163076_000 | computation | Reference Data From Materials Project: {formula:Sb4H8C2S7N,spaceGroup:Cmce,id:mp-736261} |
| RD_140134386898_000 | computation | Reference Data From Materials Project: {formula:TaC,spaceGroup:Fm-3m,id:mp-1086} |
| RD_140166744890_000 | computation | Reference Data From Materials Project: {formula:InH36C12S6(IO2)3,spaceGroup:R-3,id:mp-24281} |
| RD_140273835894_000 | computation | Reference Data From Materials Project: {formula:GdH6C4NO9,spaceGroup:P2/c,id:mp-559223} |
| RD_140317076873_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:I-42m,id:mp-546707} |
| RD_140530534978_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_140617075927_000 | computation | Reference Data From Materials Project: {formula:Fe2(CO)9,spaceGroup:P6_3/m,id:mp-643081} |
| RD_140754752149_000 | computation | Reference Data From Materials Project: {formula:C2SClO4F3,spaceGroup:P2_1/c,id:mp-555625} |
| RD_140793682725_000 | computation | Reference Data From Materials Project: {formula:ZnHgC4(SN)4,spaceGroup:I-4,id:mp-541863} |
| RD_140874038963_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P1,id:mp-767958} |
| RD_140993317094_000 | computation | Reference Data From Materials Project: {formula:AgB10H26C6N,spaceGroup:P2_1/c,id:mp-738633} |
| RD_141202685981_000 | computation | Reference Data From Materials Project: {formula:KCSN,spaceGroup:Pcam,id:mp-6511} |
| RD_142389033349_000 | computation | Reference Data From Materials Project: {formula:RbH3(CO2)2,spaceGroup:Pcab,id:mp-23688} |
| RD_142393522104_000 | computation | Reference Data From Materials Project: {formula:H8AuC2S2N4ClO4,spaceGroup:Pcca,id:mp-721059} |
| RD_142820506615_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-770131} |
| RD_142835552646_000 | computation | Reference Data From Materials Project: {formula:KAgCO3,spaceGroup:Ibca,id:mp-541966} |
| RD_142901454608_000 | computation | Reference Data From Materials Project: {formula:FeB2C6(O3F4)2,spaceGroup:I4/m,id:mp-567042} |
| RD_142957509854_000 | computation | Reference Data From Materials Project: {formula:KHo(CO3)2,spaceGroup:C2/c,id:mp-9804} |
| RD_143050746715_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(CO3)2,spaceGroup:F2dd,id:mp-766986} |
| RD_143067301406_000 | computation | Reference Data From Materials Project: {formula:Tb3SnC,spaceGroup:Pm-3m,id:mp-20750} |
| RD_143329945604_000 | computation | Reference Data From Materials Project: {formula:FeH14C3Br3NO2,spaceGroup:Pmcn,id:mp-600524} |
| RD_143676594761_000 | computation | Reference Data From Materials Project: {formula:RbCrH4(C2O5)2,spaceGroup:C2/m,id:mp-764399} |
| RD_143865645239_000 | computation | Reference Data From Materials Project: {formula:Li2CuAsCO7,spaceGroup:P2_1/m,id:mp-770477} |
| RD_144200153743_000 | computation | Reference Data From Materials Project: {formula:Co3C10O9,spaceGroup:R-3c,id:mp-705042} |
| RD_144385515341_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(CO5)2,spaceGroup:Pb2_1m,id:mp-762189} |
| RD_144395419258_000 | computation | Reference Data From Materials Project: {formula:CdH8C2NCl3,spaceGroup:P2_1/c,id:mp-570587} |
| RD_144780870371_000 | computation | Reference Data From Materials Project: {formula:V2Sn4H24C8O9,spaceGroup:Pnnm,id:mp-868129} |
| RD_144893054266_000 | computation | Reference Data From Materials Project: {formula:Gd3InC,spaceGroup:Pm-3m,id:mp-20501} |
| RD_144947485945_000 | computation | Reference Data From Materials Project: {formula:Si(H3C)2,spaceGroup:P-1,id:mp-569770} |
| RD_145014722248_000 | computation | Reference Data From Materials Project: {formula:CsPr(CO3)2,spaceGroup:P-1,id:mp-18698} |
| RD_145037905221_000 | computation | Reference Data From Materials Project: {formula:KY(CO)8,spaceGroup:P4/mcc,id:mp-559781} |
| RD_145818753634_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3mc,id:mp-568400} |
| RD_145898266084_000 | computation | Reference Data From Materials Project: {formula:Cs2Na(C2N3)3,spaceGroup:P6_3/m,id:mp-567575} |
| RD_146080117005_000 | computation | Reference Data From Materials Project: {formula:C10F3,spaceGroup:Cc,id:mp-647169} |
| RD_146373453624_000 | computation | Reference Data From Materials Project: {formula:H12C4INO3,spaceGroup:Pmcn,id:mp-554527} |
| RD_146392114625_000 | computation | Reference Data From Materials Project: {formula:Os5(CO)19,spaceGroup:P-1,id:mp-680286} |
| RD_146609378283_000 | computation | Reference Data From Materials Project: {formula:LiTiPCO7,spaceGroup:P2_1/m,id:mp-753639} |
| RD_147168421757_000 | computation | Reference Data From Materials Project: {formula:Sm3TlC,spaceGroup:Pm-3m,id:mp-10606} |
| RD_147330091136_000 | computation | Reference Data From Materials Project: {formula:V3P2H12C3N2O15,spaceGroup:Pnma,id:mp-735553} |
| RD_147520831983_000 | computation | Reference Data From Materials Project: {formula:H2Ru3C8SO8,spaceGroup:P-1,id:mp-707792} |
| RD_147680935855_000 | computation | Reference Data From Materials Project: {formula:TlAg(CN)2,spaceGroup:P2_1/c,id:mp-621981} |
| RD_147837790688_000 | computation | Reference Data From Materials Project: {formula:AgSbC2N2(ClF3)2,spaceGroup:P2/c,id:mp-556201} |
| RD_148097117873_000 | computation | Reference Data From Materials Project: {formula:AgC2N3,spaceGroup:Pmcn,id:mp-567459} |
| RD_148120685112_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P1,id:mp-556783} |
| RD_148177611623_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_148208374459_000 | computation | Reference Data From Materials Project: {formula:PrC2,spaceGroup:I4/mmm,id:mp-1995} |
| RD_148292884231_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_148315557513_000 | computation | Reference Data From Materials Project: {formula:Li2SnCSO7,spaceGroup:P2_1/m,id:mp-770884} |
| RD_148648103779_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-10041} |
| RD_148684520169_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-771378} |
| RD_148750480590_000 | computation | Reference Data From Materials Project: {formula:MnC5BrO5,spaceGroup:Pcmn,id:mp-631350} |
| RD_148831817163_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-773931} |
| RD_149113955929_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P2_1,id:mp-25529} |
| RD_149227527431_000 | computation | Reference Data From Materials Project: {formula:MoH2(CO2)2,spaceGroup:P2_1/c,id:mp-601369} |
| RD_149917630146_000 | computation | Reference Data From Materials Project: {formula:Eu8C4I9N7,spaceGroup:P3m1,id:mp-684011} |
| RD_150051407575_000 | computation | Reference Data From Materials Project: {formula:Zn4P3H10C2NO13,spaceGroup:P2_1/c,id:mp-736581} |
| RD_150303014318_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1,id:mp-771599} |
| RD_150358281549_000 | computation | Reference Data From Materials Project: {formula:Os5C17O16,spaceGroup:P-1,id:mp-647725} |
| RD_150506412009_000 | computation | Reference Data From Materials Project: {formula:ZnAu2(CN)4,spaceGroup:P6_222,id:mp-647252} |
| RD_150648433238_000 | computation | Reference Data From Materials Project: {formula:Na7AlH2C4(O3F)4,spaceGroup:P-1,id:mp-707443} |
| RD_151007350117_000 | computation | Reference Data From Materials Project: {formula:RhC2ClO2,spaceGroup:I-42d,id:mp-654105} |
| RD_151107725132_000 | computation | Reference Data From Materials Project: {formula:MnC5ClO5,spaceGroup:Pcmn,id:mp-623924} |
| RD_151163072443_000 | computation | Reference Data From Materials Project: {formula:CuH8C2Br3NO,spaceGroup:P-1,id:mp-556725} |
| RD_151299454460_000 | computation | Reference Data From Materials Project: {formula:Y2C3,spaceGroup:I-43d,id:mp-1695} |
| RD_151383029727_000 | computation | Reference Data From Materials Project: {formula:LiCoCO4,spaceGroup:P2_1/c,id:mp-763148} |
| RD_151441230488_000 | computation | Reference Data From Materials Project: {formula:NaHfPCO7,spaceGroup:P2_1,id:mp-767535} |
| RD_151469846276_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6m2,id:mp-648988} |
| RD_152003136343_000 | computation | Reference Data From Materials Project: {formula:CsC3(SeN)3,spaceGroup:C2/c,id:mp-569889} |
| RD_152476013548_000 | computation | Reference Data From Materials Project: {formula:CsZr6CI14,spaceGroup:Cmce,id:mp-582176} |
| RD_152634661257_000 | computation | Reference Data From Materials Project: {formula:Gd5(C2Cl)3,spaceGroup:C2/m,id:mp-866789} |
| RD_152901502637_000 | computation | Reference Data From Materials Project: {formula:Rb2NaMn(CN)6,spaceGroup:P2_1/c,id:mp-505659} |
| RD_152948381355_000 | computation | Reference Data From Materials Project: {formula:Li2CO3,spaceGroup:P6_3/mcm,id:mp-556777} |
| RD_153369034046_000 | computation | Reference Data From Materials Project: {formula:Pr3PbC,spaceGroup:Pm-3m,id:mp-20388} |
| RD_153478189079_000 | computation | Reference Data From Materials Project: {formula:LiW6CCl18,spaceGroup:P6_3/m,id:mp-571612} |
| RD_153627382512_000 | computation | Reference Data From Materials Project: {formula:BaNa2Nd2Si4CO15,spaceGroup:Pcmn,id:mp-559586} |
| RD_153641894174_000 | computation | Reference Data From Materials Project: {formula:KCS2N(O2F)2,spaceGroup:P2_1cn,id:mp-555146} |
| RD_153930163786_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_154323625071_000 | computation | Reference Data From Materials Project: {formula:Th11(Ru2C3)6,spaceGroup:I-43m,id:mp-2868} |
| RD_154325289211_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568656} |
| RD_154778420177_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3/mmc,id:mp-5496} |
| RD_154930611671_000 | computation | Reference Data From Materials Project: {formula:VC,spaceGroup:Fm-3m,id:mp-1282} |
| RD_155105518135_000 | computation | Reference Data From Materials Project: {formula:Fe(CO)5,spaceGroup:C2/c,id:mp-617170} |
| RD_155161046504_000 | computation | Reference Data From Materials Project: {formula:K2H2C2S2N2O,spaceGroup:Pnma,id:mp-722245} |
| RD_155482566708_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P-6m2,id:mp-2305} |
| RD_155602868515_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P2_1/c,id:mp-763828} |
| RD_155611710062_000 | computation | Reference Data From Materials Project: {formula:Pr3InC,spaceGroup:Pm-3m,id:mp-19749} |
| RD_155790321654_000 | computation | Reference Data From Materials Project: {formula:Nb2SnC,spaceGroup:P6_3/mmc,id:mp-5443} |
| RD_155963555493_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO3)4,spaceGroup:P1,id:mp-763727} |
| RD_156327144182_000 | computation | Reference Data From Materials Project: {formula:LiMnCO4,spaceGroup:P2_1/c,id:mp-763151} |
| RD_156600735741_000 | computation | Reference Data From Materials Project: {formula:Pr3AlC,spaceGroup:Pm-3m,id:mp-10039} |
| RD_157018864814_000 | computation | Reference Data From Materials Project: {formula:SiC4(SN)4,spaceGroup:I4_1/a,id:mp-680462} |
| RD_157062663232_000 | computation | Reference Data From Materials Project: {formula:H10PtC(N4O)2,spaceGroup:P-1,id:mp-604702} |
| RD_157279435537_000 | computation | Reference Data From Materials Project: {formula:La14C14Cl9,spaceGroup:Pc,id:mp-570240} |
| RD_157528086916_000 | computation | Reference Data From Materials Project: {formula:AgMo4H22C8(NO5)3,spaceGroup:P-1,id:mp-603983} |
| RD_157659082123_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-48} |
| RD_157726449767_000 | computation | Reference Data From Materials Project: {formula:Al3P3H9C3NO14,spaceGroup:Cc,id:mp-699455} |
| RD_157842072706_000 | computation | Reference Data From Materials Project: {formula:Si2H15C5N,spaceGroup:P2_1/c,id:mp-568358} |
| RD_158006496873_000 | computation | Reference Data From Materials Project: {formula:FePbC5N6O,spaceGroup:Pmcn,id:mp-640765} |
| RD_158340582978_000 | computation | Reference Data From Materials Project: {formula:CuH8C2(N6Cl)2,spaceGroup:P2_1/c,id:mp-568659} |
| RD_158927949858_000 | computation | Reference Data From Materials Project: {formula:Rb2PdC2,spaceGroup:P-3m1,id:mp-10918} |
| RD_159059312963_000 | computation | Reference Data From Materials Project: {formula:Tm3SnC,spaceGroup:Pm-3m,id:mp-21888} |
| RD_159298599852_000 | computation | Reference Data From Materials Project: {formula:Y4C5,spaceGroup:Pmcb,id:mp-9459} |
| RD_159370898619_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:R3m,id:mp-570572} |
| RD_159499343831_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-775696} |
| RD_159581433402_000 | computation | Reference Data From Materials Project: {formula:MnPH5CO4,spaceGroup:Pna2_1,id:mp-743541} |
| RD_159847240967_000 | computation | Reference Data From Materials Project: {formula:Tm3PbC,spaceGroup:Pm-3m,id:mp-22542} |
| RD_159996129412_000 | computation | Reference Data From Materials Project: {formula:Y2B3C2,spaceGroup:Cmmm,id:mp-29896} |
| RD_160020467810_000 | computation | Reference Data From Materials Project: {formula:Hf2InC,spaceGroup:P6_3/mmc,id:mp-22156} |
| RD_160290516916_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P1,id:mp-767316} |
| RD_160331272800_000 | computation | Reference Data From Materials Project: {formula:RuH24C7S3NCl3O4,spaceGroup:P2_1/c,id:mp-738597} |
| RD_160724714141_000 | computation | Reference Data From Materials Project: {formula:H7C3N3O5,spaceGroup:C2/c,id:mp-733610} |
| RD_160746298193_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1,id:mp-767326} |
| RD_160756780738_000 | computation | Reference Data From Materials Project: {formula:La3C3Cl2,spaceGroup:P2_1/c,id:mp-570942} |
| RD_160878721971_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:I4/mmm,id:mp-2482} |
| RD_160939120634_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1,id:mp-767310} |
| RD_161046535549_000 | computation | Reference Data From Materials Project: {formula:Os3C9S2O9,spaceGroup:P-1,id:mp-608431} |
| RD_161237649242_000 | computation | C in AFLOW crystal prototype A_hP12_194_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_161393167136_000 | computation | Reference Data From Materials Project: {formula:CeC2,spaceGroup:I4/mmm,id:mp-2839} |
| RD_161871260430_000 | computation | CFe in AFLOW crystal prototype AB2_oP12_62_c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_161872703790_000 | computation | Reference Data From Materials Project: {formula:AsH12C4I3,spaceGroup:P4_2/m,id:mp-707477} |
| RD_161902764319_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC2,spaceGroup:P6_3/mmc,id:mp-3747} |
| RD_161966881183_000 | computation | Reference Data From Materials Project: {formula:Co4Ge(CO)13,spaceGroup:P-1,id:mp-652229} |
| RD_161993394841_000 | computation | Reference Data From Materials Project: {formula:ZnH12C3S4(N3O2)2,spaceGroup:Pca2_1,id:mp-774708} |
| RD_162183052717_000 | computation | Reference Data From Materials Project: {formula:Te6As4C3(NF8)3,spaceGroup:C2/m,id:mp-555419} |
| RD_162230034196_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769531} |
| RD_162295946796_000 | computation | C in AFLOW crystal prototype A_hP4_194_f (Lonsdaleite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_162419860043_000 | computation | Reference Data From Materials Project: {formula:Mg(AlC)2,spaceGroup:P-3m1,id:mp-9514} |
| RD_162695527382_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P-1,id:mp-769708} |
| RD_162723633001_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-773681} |
| RD_162909365662_000 | computation | Reference Data From Materials Project: {formula:RbCdC3(SN)3,spaceGroup:P2_1/c,id:mp-540654} |
| RD_163199174085_000 | computation | Reference Data From Materials Project: {formula:SbCNCl6,spaceGroup:Pcmn,id:mp-570727} |
| RD_163399207778_000 | computation | Reference Data From Materials Project: {formula:Ir3(CO)8,spaceGroup:P2/c,id:mp-667400} |
| RD_163787677971_000 | computation | Reference Data From Materials Project: {formula:TeH20C6(NCl3)2,spaceGroup:Pa3,id:mp-570177} |
| RD_163971721084_000 | computation | Reference Data From Materials Project: {formula:K2ErPCO7,spaceGroup:P2_1/m,id:mp-754613} |
| RD_164100560170_000 | computation | Reference Data From Materials Project: {formula:H22IrC3(N3O4)2,spaceGroup:Pnnm,id:mp-698362} |
| RD_164342064404_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-773409} |
| RD_164601632962_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2P(CO4)4,spaceGroup:Fd3,id:mp-780786} |
| RD_165145892759_000 | computation | Reference Data From Materials Project: {formula:Cs2KFe(CN)6,spaceGroup:P2_1/c,id:mp-505660} |
| RD_165382141172_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:P-31m,id:mp-567397} |
| RD_165466102522_000 | computation | Reference Data From Materials Project: {formula:Cs2Lu7CCl18,spaceGroup:R-3,id:mp-569387} |
| RD_165805325510_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_166249313067_000 | computation | Reference Data From Materials Project: {formula:Na6V2P(CO4)4,spaceGroup:Fd3,id:mp-779855} |
| RD_166300383157_000 | computation | Reference Data From Materials Project: {formula:SnH8(CI)4,spaceGroup:P-42_1c,id:mp-698357} |
| RD_166314699909_000 | computation | Reference Data From Materials Project: {formula:AsC2N(OF3)2,spaceGroup:P2_1/c,id:mp-555133} |
| RD_166530963214_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P2_1/c,id:mp-765029} |
| RD_166927161144_000 | computation | Reference Data From Materials Project: {formula:LiAsH20(C2O)4,spaceGroup:C2/c,id:mp-738611} |
| RD_166965413503_000 | computation | Reference Data From Materials Project: {formula:K3Mn(CN)6,spaceGroup:P2_1/c,id:mp-540801} |
| RD_167190440626_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(CO3)4,spaceGroup:P2_1,id:mp-762425} |
| RD_167333929804_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:I-42d,id:mp-762253} |
| RD_168229207190_000 | computation | Reference Data From Materials Project: {formula:CoH3(CN)6,spaceGroup:P-31m,id:mp-570847} |
| RD_168240197694_000 | computation | Reference Data From Materials Project: {formula:Ge2C2(SF2)3,spaceGroup:Fd-3m,id:mp-541145} |
| RD_168306026287_000 | computation | Reference Data From Materials Project: {formula:Mn5SiC,spaceGroup:Cmcm,id:mp-18468} |
| RD_168422022786_000 | computation | Reference Data From Materials Project: {formula:CeC,spaceGroup:Fm-3m,id:mp-22672} |
| RD_168594690201_000 | computation | Reference Data From Materials Project: {formula:LiFe2C2O7,spaceGroup:Cc,id:mp-762511} |
| RD_168830088596_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-768081} |
| RD_169102253107_000 | computation | Reference Data From Materials Project: {formula:Y3PbC,spaceGroup:Pm-3m,id:mp-21017} |
| RD_169122722396_000 | computation | Reference Data From Materials Project: {formula:Mo12PH24C6N3O40,spaceGroup:R-3m,id:mp-745080} |
| RD_169252735595_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:F-43m,id:mp-8062} |
| RD_169427839545_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3/mmc,id:mp-567748} |
| RD_169566801263_000 | computation | Reference Data From Materials Project: {formula:K3SbPCO7,spaceGroup:P2_1/m,id:mp-756642} |
| RD_169663922602_000 | computation | Reference Data From Materials Project: {formula:AlH18C3(N3F2)3,spaceGroup:Pa3,id:mp-24554} |
| RD_169788864187_000 | computation | Reference Data From Materials Project: {formula:Al3P3H9C2NO13,spaceGroup:P2_1/c,id:mp-772922} |
| RD_169960169557_000 | computation | Reference Data From Materials Project: {formula:PCF3,spaceGroup:P4_2/nmc,id:mp-540785} |
| RD_170075008084_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:R3,id:mp-562815} |
| RD_170136992563_000 | computation | Reference Data From Materials Project: {formula:Rh8C20O19,spaceGroup:P-1,id:mp-683938} |
| RD_170645178470_000 | computation | Reference Data From Materials Project: {formula:HgSb4C2(OF11)2,spaceGroup:P2_1/c,id:mp-556903} |
| RD_170705426436_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2P2(CO7)2,spaceGroup:P1,id:mp-763241} |
| RD_170833586568_000 | computation | Reference Data From Materials Project: {formula:InC6(NCl3)2,spaceGroup:I4_1/acd,id:mp-865009} |
| RD_171105471207_000 | computation | Reference Data From Materials Project: {formula:CS2NF5,spaceGroup:P-1,id:mp-555513} |
| RD_171537694559_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_171679298906_000 | computation | Reference Data From Materials Project: {formula:Na3NiPCO7,spaceGroup:P2_1/m,id:mp-770968} |
| RD_171820518448_000 | computation | Reference Data From Materials Project: {formula:KNiH9(CO5)2,spaceGroup:P-1,id:mp-743854} |
| RD_171860058911_000 | computation | Reference Data From Materials Project: {formula:HoB2Rh2C,spaceGroup:I4/mmm,id:mp-567969} |
| RD_172190050639_000 | computation | Reference Data From Materials Project: {formula:Mn2InC10BrO10,spaceGroup:P-1,id:mp-683668} |
| RD_172237189055_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P1,id:mp-767883} |
| RD_172485799656_000 | computation | Reference Data From Materials Project: {formula:K2GaPCO7,spaceGroup:P2_1/m,id:mp-772857} |
| RD_172818758908_000 | computation | Reference Data From Materials Project: {formula:Na2CoAsCO7,spaceGroup:P2_1/m,id:mp-772664} |
| RD_172900252264_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:Pmnb,id:mp-4626} |
| RD_173022766138_000 | computation | Reference Data From Materials Project: {formula:CdH8C2Br3N,spaceGroup:P2_1/c,id:mp-600182} |
| RD_173035708616_000 | computation | Reference Data From Materials Project: {formula:CsCaCO3F,spaceGroup:P-62m,id:mp-862701} |
| RD_173087101384_000 | computation | Reference Data From Materials Project: {formula:H6C3N4O3,spaceGroup:C2/c,id:mp-721707} |
| RD_173103303015_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-567551} |
| RD_173309471628_000 | computation | Reference Data From Materials Project: {formula:LiNi(CO3)2,spaceGroup:P2_1,id:mp-763540} |
| RD_173697376511_000 | computation | Reference Data From Materials Project: {formula:PdC2ClO2,spaceGroup:I-42d,id:mp-615537} |
| RD_173995188126_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3F,spaceGroup:Pmc2_1,id:mp-755641} |
| RD_174415361810_000 | computation | Reference Data From Materials Project: {formula:Nb2CS,spaceGroup:P6_3/mmc,id:mp-9988} |
| RD_174415898673_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_174678481876_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_174763038581_000 | computation | Reference Data From Materials Project: {formula:K3NiPCO7,spaceGroup:P2_1/m,id:mp-770033} |
| RD_175322864559_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_175445571869_000 | computation | Reference Data From Materials Project: {formula:PH6C2S2N(ClO2)2,spaceGroup:P2_1/c,id:mp-555563} |
| RD_175604254467_000 | computation | Reference Data From Materials Project: {formula:Tl2Cu(CO3)2,spaceGroup:P2_1/c,id:mp-557143} |
| RD_175637838744_000 | computation | Reference Data From Materials Project: {formula:SbC2N(OF3)2,spaceGroup:P2_1/c,id:mp-557600} |
| RD_175867411534_000 | computation | Reference Data From Materials Project: {formula:LiBC,spaceGroup:P6_3/mmc,id:mp-9244} |
| RD_175974506364_000 | computation | Reference Data From Materials Project: {formula:H11C4NO10,spaceGroup:P-1,id:mp-560323} |
| RD_176079880062_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:Pc,id:mp-775568} |
| RD_176197165905_000 | computation | Reference Data From Materials Project: {formula:Cr3H24C8(NO5)2,spaceGroup:P2_1/c,id:mp-744862} |
| RD_176279467187_000 | computation | Reference Data From Materials Project: {formula:Na3CuAsCO7,spaceGroup:P2_1/m,id:mp-772153} |
| RD_176433482760_000 | computation | Reference Data From Materials Project: {formula:KCuCO3F,spaceGroup:Pmc2_1,id:mp-555901} |
| RD_176788076764_000 | computation | Reference Data From Materials Project: {formula:Cs2Sr2(CO3)3,spaceGroup:I2_13,id:mp-866617} |
| RD_176941804344_000 | computation | Reference Data From Materials Project: {formula:Ti2P4H9C2NO16,spaceGroup:P2_1/c,id:mp-709069} |
| RD_177114741889_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-768072} |
| RD_177202957382_000 | computation | Reference Data From Materials Project: {formula:UVC2,spaceGroup:Pmnb,id:mp-7810} |
| RD_177300110113_000 | computation | Reference Data From Materials Project: {formula:ZrRu3C,spaceGroup:Pm-3m,id:mp-10706} |
| RD_177416346498_000 | computation | CSi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_177420906479_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P1,id:mp-767928} |
| RD_177557640791_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7140} |
| RD_177749057209_000 | computation | Reference Data From Materials Project: {formula:Sc3SnC,spaceGroup:Pm-3m,id:mp-16297} |
| RD_177952311610_000 | computation | Reference Data From Materials Project: {formula:Nd(BC)2,spaceGroup:P4/mbm,id:mp-5765} |
| RD_178264047552_000 | computation | Reference Data From Materials Project: {formula:B5H15C3N,spaceGroup:P2_1/c,id:mp-600191} |
| RD_178284858975_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_178324418681_000 | computation | Reference Data From Materials Project: {formula:Li2NiPCO7,spaceGroup:P2_1/m,id:mp-25611} |
| RD_178349449123_000 | computation | Reference Data From Materials Project: {formula:BaH2C2O5,spaceGroup:C2/m,id:mp-644226} |
| RD_178841100759_000 | computation | Reference Data From Materials Project: {formula:LiAuC2,spaceGroup:P-6m2,id:mp-29868} |
| RD_179376183125_000 | computation | Reference Data From Materials Project: {formula:NaH3C4S4(OF)12,spaceGroup:I2_13,id:mp-709432} |
| RD_179387443044_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773682} |
| RD_179411225993_000 | computation | CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_179500913250_000 | computation | Reference Data From Materials Project: {formula:Rb2NaZn2H5(C2O7)2,spaceGroup:P2_1/c,id:mp-766230} |
| RD_179705763611_000 | computation | Reference Data From Materials Project: {formula:CdHgC4(SN)4,spaceGroup:I-4,id:mp-556367} |
| RD_180239294694_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:Pbnm,id:mp-641635} |
| RD_180385449776_000 | computation | Reference Data From Materials Project: {formula:H2C3(N2Cl)2,spaceGroup:P2_1/c,id:mp-698476} |
| RD_180423490414_000 | computation | Reference Data From Materials Project: {formula:Fe21(WC3)2,spaceGroup:Fm-3m,id:mp-641595} |
| RD_181074709101_000 | computation | Reference Data From Materials Project: {formula:Fe3C,spaceGroup:P6_322,id:mp-13154} |
| RD_181375607125_000 | computation | Reference Data From Materials Project: {formula:Ti2InC,spaceGroup:P6_3/mmc,id:mp-20315} |
| RD_181473280795_000 | computation | Reference Data From Materials Project: {formula:Na2CO5,spaceGroup:Cm,id:mp-675271} |
| RD_181664282645_000 | computation | Reference Data From Materials Project: {formula:NdB2Rh2C,spaceGroup:I4/mmm,id:mp-569294} |
| RD_181870381493_000 | computation | Reference Data From Materials Project: {formula:Mg(C2N3)2,spaceGroup:Pnnm,id:mp-10553} |
| RD_181910192649_000 | computation | Reference Data From Materials Project: {formula:Nd3PbC,spaceGroup:Pm-3m,id:mp-20808} |
| RD_181950266766_000 | computation | Reference Data From Materials Project: {formula:La10C4I15,spaceGroup:P-1,id:mp-567775} |
| RD_182008246127_000 | computation | Reference Data From Materials Project: {formula:Co(CO)4,spaceGroup:P2_1/m,id:mp-609229} |
| RD_182099010395_000 | computation | Reference Data From Materials Project: {formula:Rb2FeC5N6O,spaceGroup:P2_12_12_1,id:mp-622613} |
| RD_182479993884_000 | computation | Reference Data From Materials Project: {formula:EuC10,spaceGroup:Im3,id:mp-581000} |
| RD_182727032874_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P2_1,id:mp-765385} |
| RD_182801537124_000 | computation | Reference Data From Materials Project: {formula:Ho3SnC,spaceGroup:Pm-3m,id:mp-7114} |
| RD_182961772062_000 | computation | Reference Data From Materials Project: {formula:SbP3C(NCl5)3,spaceGroup:P-1,id:mp-648363} |
| RD_183052561308_000 | computation | Reference Data From Materials Project: {formula:Re2SnC10(ClO5)2,spaceGroup:P2_1/c,id:mp-652791} |
| RD_183075456082_000 | computation | Reference Data From Materials Project: {formula:GaH12C4NCl3,spaceGroup:Pa3,id:mp-600257} |
| RD_183093901255_000 | computation | Reference Data From Materials Project: {formula:Li2NdPCO7,spaceGroup:P2_1/m,id:mp-753626} |
| RD_183396725974_000 | computation | Reference Data From Materials Project: {formula:C2SNCl2F5,spaceGroup:P2_1/c,id:mp-559455} |
| RD_183764548623_000 | computation | Reference Data From Materials Project: {formula:Er2FeC4,spaceGroup:Imcb,id:mp-9977} |
| RD_183997153814_000 | computation | Reference Data From Materials Project: {formula:KNa22C2S9ClO42,spaceGroup:P6_3/m,id:mp-23660} |
| RD_184272573335_000 | computation | Reference Data From Materials Project: {formula:Li2FeCO4,spaceGroup:P2_1/c,id:mp-761981} |
| RD_184558871399_000 | computation | Reference Data From Materials Project: {formula:P3RuH18C6(SO)6,spaceGroup:C2/c,id:mp-698364} |
| RD_185014644744_000 | computation | Reference Data From Materials Project: {formula:K3GePCO7,spaceGroup:P2_1/m,id:mp-756801} |
| RD_185236304014_000 | computation | Reference Data From Materials Project: {formula:Li4V2C4SO16,spaceGroup:Fddd,id:mp-777070} |
| RD_185327987006_000 | computation | CSi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_185388934415_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(CO3)4,spaceGroup:P1,id:mp-767064} |
| RD_185436755539_000 | computation | Reference Data From Materials Project: {formula:BaC2,spaceGroup:I4/mmm,id:mp-1735} |
| RD_185860838359_000 | computation | Reference Data From Materials Project: {formula:CCl2O,spaceGroup:I4_1/a,id:mp-27727} |
| RD_185977713681_000 | computation | Reference Data From Materials Project: {formula:ZnNi3C,spaceGroup:Pm-3m,id:mp-16290} |
| RD_186301795134_000 | computation | Reference Data From Materials Project: {formula:B12H21C4S2I,spaceGroup:P2_1/c,id:mp-849805} |
| RD_186440599946_000 | computation | Reference Data From Materials Project: {formula:K2Hg(CN)4,spaceGroup:Fd-3m,id:mp-6051} |
| RD_186441144279_000 | computation | Reference Data From Materials Project: {formula:Na2MoC3SeN3,spaceGroup:I4_1/amd,id:mp-683943} |
| RD_186637500087_000 | computation | Reference Data From Materials Project: {formula:YbCO3,spaceGroup:Pnma,id:mp-755213} |
| RD_187955377296_000 | computation | Reference Data From Materials Project: {formula:CoCN2,spaceGroup:P6_3/mmc,id:mp-567767} |
| RD_188023867586_000 | computation | Reference Data From Materials Project: {formula:InPt3C,spaceGroup:Pm-3m,id:mp-20796} |
| RD_188080489596_000 | computation | Reference Data From Materials Project: {formula:Ti2InC,spaceGroup:P6_3/mmc,id:mp-20315} |
| RD_188186847243_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:C2/c,id:mp-767990} |
| RD_188648697914_000 | computation | Reference Data From Materials Project: {formula:Sm3AlC,spaceGroup:Pm-3m,id:mp-7144} |
| RD_188750948838_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-770167} |
| RD_188768871763_000 | computation | Reference Data From Materials Project: {formula:NdNi2B2C,spaceGroup:I4/mmm,id:mp-6102} |
| RD_188836466074_000 | computation | Reference Data From Materials Project: {formula:Na3FeAsCO7,spaceGroup:P2_1/m,id:mp-771494} |
| RD_188902138207_000 | computation | Reference Data From Materials Project: {formula:Li3PWCO7,spaceGroup:P2_1/m,id:mp-25656} |
| RD_189146489139_000 | computation | Reference Data From Materials Project: {formula:KNiAu3(CN)6,spaceGroup:P312,id:mp-567861} |
| RD_189407637519_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-769496} |
| RD_189769920880_000 | computation | Reference Data From Materials Project: {formula:Cd2Fe(CN)6,spaceGroup:P-31m,id:mp-570514} |
| RD_189813163530_000 | computation | Reference Data From Materials Project: {formula:La4B2CI5,spaceGroup:C2/m,id:mp-672196} |
| RD_190309735743_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:Pmnn,id:mp-684602} |
| RD_190493059217_000 | computation | Reference Data From Materials Project: {formula:H24OsC8(NF3)2,spaceGroup:R-3,id:mp-555945} |
| RD_190606372532_000 | computation | Reference Data From Materials Project: {formula:K2NaAg3(CN)6,spaceGroup:P-31m,id:mp-6855} |
| RD_190969162449_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_191174479859_000 | computation | Reference Data From Materials Project: {formula:Tl2Pt(CN)4,spaceGroup:P2_1/c,id:mp-621092} |
| RD_191184609797_000 | computation | Reference Data From Materials Project: {formula:AlPt3C,spaceGroup:Pm-3m,id:mp-10040} |
| RD_191621200324_000 | computation | Reference Data From Materials Project: {formula:K3Co(CN)6,spaceGroup:P2an,id:mp-680493} |
| RD_191706095681_000 | computation | Reference Data From Materials Project: {formula:Sr2C2N3,spaceGroup:P6_3/mmc,id:mp-720995} |
| RD_191772872577_000 | computation | Reference Data From Materials Project: {formula:RbCdAg3(CN)6,spaceGroup:P312,id:mp-568978} |
| RD_191921402867_000 | computation | Reference Data From Materials Project: {formula:ZrC,spaceGroup:Fm-3m,id:mp-2795} |
| RD_192293006311_000 | computation | Reference Data From Materials Project: {formula:K2CePCO7,spaceGroup:P2_1/m,id:mp-772782} |
| RD_192300399375_000 | computation | Reference Data From Materials Project: {formula:NaLi2CoPCO7,spaceGroup:P2_1,id:mp-764251} |
| RD_192456044613_000 | computation | Reference Data From Materials Project: {formula:Nd3SnC,spaceGroup:Pm-3m,id:mp-20423} |
| RD_193459377394_000 | computation | Reference Data From Materials Project: {formula:Gd2CBr,spaceGroup:P6_3/mmc,id:mp-28522} |
| RD_193475543304_000 | computation | Reference Data From Materials Project: {formula:TaC,spaceGroup:Fm-3m,id:mp-1086} |
| RD_193578095736_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P1,id:mp-767968} |
| RD_194046510140_000 | computation | Reference Data From Materials Project: {formula:TbB2Rh2C,spaceGroup:I4/mmm,id:mp-12736} |
| RD_194282935031_000 | computation | Reference Data From Materials Project: {formula:AgAsC4S8(N2F3)2,spaceGroup:P-4,id:mp-554710} |
| RD_194330426899_000 | computation | Reference Data From Materials Project: {formula:SrH6(CO3)2,spaceGroup:P2_12_12_1,id:mp-655027} |
| RD_194514466838_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_194592749805_000 | computation | Reference Data From Materials Project: {formula:ThFe2SiC,spaceGroup:Cmcm,id:mp-569748} |
| RD_195307601518_000 | computation | Reference Data From Materials Project: {formula:EuH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-867952} |
| RD_195752807591_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_195995096024_000 | computation | Reference Data From Materials Project: {formula:CIF3,spaceGroup:Cmce,id:mp-556845} |
| RD_196025173877_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-774267} |
| RD_196189480164_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-567505} |
| RD_196203637078_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_196437533954_000 | computation | Reference Data From Materials Project: {formula:Re2W3C,spaceGroup:P4_132,id:mp-16877} |
| RD_196510968161_000 | computation | Reference Data From Materials Project: {formula:K3WC4N4OF,spaceGroup:P-1,id:mp-651173} |
| RD_196536527173_000 | computation | Reference Data From Materials Project: {formula:Nb3H12C4NCl9,spaceGroup:P-3m1,id:mp-569921} |
| RD_196604965030_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_196807244970_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_196884351863_000 | computation | Reference Data From Materials Project: {formula:C3O2,spaceGroup:Pbnm,id:mp-561848} |
| RD_197499486826_000 | computation | Reference Data From Materials Project: {formula:CsC10,spaceGroup:Im3,id:mp-1721} |
| RD_197559154752_000 | computation | Reference Data From Materials Project: {formula:Ce4C4Br3,spaceGroup:P-1,id:mp-569330} |
| RD_197871874907_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-770298} |
| RD_197877138143_000 | computation | Reference Data From Materials Project: {formula:VH8C2N2O6F,spaceGroup:P2_1/c,id:mp-745044} |
| RD_198003838165_000 | computation | C in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_198536896363_000 | computation | Reference Data From Materials Project: {formula:Li12VCo3P4(CO7)4,spaceGroup:Pm,id:mp-767844} |
| RD_198683153890_000 | computation | Reference Data From Materials Project: {formula:FeCO3,spaceGroup:R-3c,id:mp-18969} |
| RD_198756875917_000 | computation | Reference Data From Materials Project: {formula:CaH2CO4,spaceGroup:P3_1,id:mp-560832} |
| RD_198981830461_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:R3m,id:mp-550474} |
| RD_198985993314_000 | computation | Reference Data From Materials Project: {formula:Gd2CCl,spaceGroup:R-3m,id:mp-28638} |
| RD_199071302377_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_199079555180_000 | computation | Reference Data From Materials Project: {formula:Li2DyPCO7,spaceGroup:P2_1/m,id:mp-767279} |
| RD_199187661542_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_199378936688_000 | computation | Reference Data From Materials Project: {formula:H5C2NO,spaceGroup:R3c,id:mp-697242} |
| RD_199830530523_000 | computation | Reference Data From Materials Project: {formula:ThB2C,spaceGroup:R-3m,id:mp-2997} |
| RD_200109932523_000 | computation | Reference Data From Materials Project: {formula:P2H24PdC12(BrN3)2,spaceGroup:P2_1/c,id:mp-708969} |
| RD_200567470986_000 | computation | Reference Data From Materials Project: {formula:Fe4Ge(CO)16,spaceGroup:P2_1/c,id:mp-649805} |
| RD_201197841631_000 | computation | Reference Data From Materials Project: {formula:Li6VCoP2(CO7)2,spaceGroup:Pm,id:mp-767294} |
| RD_201513993371_000 | computation | Reference Data From Materials Project: {formula:Na2Sn2C3(O2F)3,spaceGroup:P-1,id:mp-560327} |
| RD_201807593168_000 | computation | Reference Data From Materials Project: {formula:Os2Pt(CO)9,spaceGroup:P2_1cn,id:mp-650695} |
| RD_202544845168_000 | computation | Reference Data From Materials Project: {formula:Tl2CS3,spaceGroup:C2/c,id:mp-557251} |
| RD_202632865430_000 | computation | Reference Data From Materials Project: {formula:ThC2,spaceGroup:P4_2/mmc,id:mp-570108} |
| RD_202881094780_000 | computation | Reference Data From Materials Project: {formula:ZnCdC4(SeN)4,spaceGroup:I-4,id:mp-542942} |
| RD_202941206861_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_203099932343_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CO3)2,spaceGroup:C2/m,id:mp-768007} |
| RD_203357874194_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/c,id:mp-767870} |
| RD_203779994686_000 | computation | Reference Data From Materials Project: {formula:MnH9C4NO6,spaceGroup:P-1,id:mp-600579} |
| RD_203799397233_000 | computation | Reference Data From Materials Project: {formula:Na(CO)3,spaceGroup:Fddd,id:mp-561309} |
| RD_203849066047_000 | computation | Reference Data From Materials Project: {formula:Gd3InC,spaceGroup:Pm-3m,id:mp-20501} |
| RD_203889046580_000 | computation | Reference Data From Materials Project: {formula:Sc3TlC,spaceGroup:Pm-3m,id:mp-4230} |
| RD_203894803969_000 | computation | Reference Data From Materials Project: {formula:Cu3As4H18C8I3(NO2)2,spaceGroup:C2/c,id:mp-542554} |
| RD_203973193280_000 | computation | Reference Data From Materials Project: {formula:K3CrPCO7,spaceGroup:P2_1/m,id:mp-774255} |
| RD_204193008735_000 | computation | Reference Data From Materials Project: {formula:Os10C23S2O23,spaceGroup:C2/c,id:mp-649186} |
| RD_204389637949_000 | computation | Reference Data From Materials Project: {formula:YbNa2C2O6F,spaceGroup:C2/c,id:mp-555505} |
| RD_204506680877_000 | computation | Reference Data From Materials Project: {formula:Na3VPCO7,spaceGroup:P2_1,id:mp-771594} |
| RD_204733686797_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:R-3,id:mp-769645} |
| RD_204861352937_000 | computation | Reference Data From Materials Project: {formula:RbC10,spaceGroup:Im3,id:mp-16975} |
| RD_205068142452_000 | computation | Reference Data From Materials Project: {formula:NaH3(CO2)2,spaceGroup:P-1,id:mp-738668} |
| RD_205255753211_000 | computation | Reference Data From Materials Project: {formula:LiCu3(CO3)3,spaceGroup:Pm,id:mp-758450} |
| RD_205354516501_000 | computation | Reference Data From Materials Project: {formula:Na2LiFePCO7,spaceGroup:P1,id:mp-773705} |
| RD_205421430771_000 | computation | Reference Data From Materials Project: {formula:CoCO3,spaceGroup:R-3c,id:mp-24854} |
| RD_205641971999_000 | computation | Reference Data From Materials Project: {formula:BaH16C4S4(NO5)2,spaceGroup:P2_1/c,id:mp-556567} |
| RD_205770388034_000 | computation | Reference Data From Materials Project: {formula:Cs2MnFe(CN)6,spaceGroup:Fm-3m,id:mp-640345} |
| RD_205880727670_000 | computation | Reference Data From Materials Project: {formula:ZrCuH8C2NCl6,spaceGroup:P2_1/c,id:mp-569292} |
| RD_205904963682_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:Pmnn,id:mp-684668} |
| RD_205924902975_000 | computation | Reference Data From Materials Project: {formula:CsB(CF4)2,spaceGroup:P2_1/m,id:mp-505375} |
| RD_205992685009_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-771438} |
| RD_206357024857_000 | computation | Reference Data From Materials Project: {formula:K4Zr6CBr18,spaceGroup:P-1,id:mp-627575} |
| RD_206391252294_000 | computation | Reference Data From Materials Project: {formula:Rb6C5,spaceGroup:P-62m,id:mp-33056} |
| RD_206760960150_000 | computation | Reference Data From Materials Project: {formula:Na5Cr2P(CO4)4,spaceGroup:C2/c,id:mp-777120} |
| RD_207136445433_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_207172957134_000 | computation | Reference Data From Materials Project: {formula:NbC,spaceGroup:Fm-3m,id:mp-910} |
| RD_207228953954_000 | computation | Reference Data From Materials Project: {formula:Y11(Ni10C)6,spaceGroup:Im-3m,id:mp-570148} |
| RD_207891144220_000 | computation | Reference Data From Materials Project: {formula:Li2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-20484} |
| RD_208121600200_000 | computation | Reference Data From Materials Project: {formula:SrC2,spaceGroup:C2/c,id:mp-10497} |
| RD_208162861100_000 | computation | Reference Data From Materials Project: {formula:Mg(B6C)2,spaceGroup:Imma,id:mp-568803} |
| RD_208325071443_000 | computation | Reference Data From Materials Project: {formula:CuH4C2S2N2Cl,spaceGroup:Pbca,id:mp-721604} |
| RD_208334236566_000 | computation | Reference Data From Materials Project: {formula:Sr6CoC2N7,spaceGroup:P2_12_12,id:mp-721246} |
| RD_208346563699_000 | computation | Reference Data From Materials Project: {formula:Gd4Ni13C4,spaceGroup:Cmmm,id:mp-866397} |
| RD_208362673711_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_208654176899_000 | computation | Reference Data From Materials Project: {formula:Co2C2O7,spaceGroup:P321,id:mp-763662} |
| RD_208697449143_000 | computation | Reference Data From Materials Project: {formula:VC,spaceGroup:Fm-3m,id:mp-1282} |
| RD_208896696463_000 | computation | Reference Data From Materials Project: {formula:Pb2CO4,spaceGroup:P2_12_12_1,id:mp-505702} |
| RD_209036513101_000 | computation | Reference Data From Materials Project: {formula:H12PbC4S4(NO4)2,spaceGroup:P2_1/c,id:mp-557822} |
| RD_209247438284_000 | computation | CF in AFLOW crystal prototype AB4_mC20_15_e_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_209364298163_000 | computation | Reference Data From Materials Project: {formula:H14C5(NO)2,spaceGroup:P2_1/c,id:mp-556451} |
| RD_209451617961_000 | computation | BC in AFLOW crystal prototype AB7_cP8_215_a_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': 0} |
| RD_209481375178_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-773403} |
| RD_209872968170_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-774181} |
| RD_210211244219_000 | computation | Reference Data From Materials Project: {formula:P2CN3Cl5,spaceGroup:Pcab,id:mp-662643} |
| RD_211079605142_000 | computation | Reference Data From Materials Project: {formula:Bi2CO5,spaceGroup:Imm2,id:mp-30200} |
| RD_211144484689_000 | computation | Reference Data From Materials Project: {formula:Co(CO)4,spaceGroup:P-43m,id:mp-543072} |
| RD_211604462462_000 | computation | Reference Data From Materials Project: {formula:H2C(NO)2,spaceGroup:P2_1/c,id:mp-24332} |
| RD_211623171454_000 | computation | Reference Data From Materials Project: {formula:Nb4C3,spaceGroup:Pm-3m,id:mp-15660} |
| RD_212065220643_000 | computation | Reference Data From Materials Project: {formula:Na2MnSiCO7,spaceGroup:P2_1/m,id:mp-771406} |
| RD_212113036041_000 | computation | Reference Data From Materials Project: {formula:BaH6C2S2N2O3,spaceGroup:C2/m,id:mp-707729} |
| RD_212156843249_000 | computation | Reference Data From Materials Project: {formula:H6CN2O3,spaceGroup:Pnca,id:mp-696658} |
| RD_212645318363_000 | computation | CSi in AFLOW crystal prototype AB_hR14_160_7a_7a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_212749393506_000 | computation | Reference Data From Materials Project: {formula:Pr3AlC,spaceGroup:Pm-3m,id:mp-10039} |
| RD_212786119789_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2P(CO4)4,spaceGroup:Fd3,id:mp-770548} |
| RD_213192521642_000 | computation | Reference Data From Materials Project: {formula:Sc4C3,spaceGroup:I-43d,id:mp-15661} |
| RD_213495521377_000 | computation | Reference Data From Materials Project: {formula:Bi2CO5,spaceGroup:F2mm,id:mp-760411} |
| RD_214125659350_000 | computation | Reference Data From Materials Project: {formula:Li2CuCSO7,spaceGroup:P2_1/m,id:mp-771969} |
| RD_214200438786_000 | computation | Reference Data From Materials Project: {formula:UFeC2,spaceGroup:I-42d,id:mp-22753} |
| RD_214284151311_000 | computation | Reference Data From Materials Project: {formula:PuH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-505716} |
| RD_215099822479_000 | computation | Reference Data From Materials Project: {formula:Os(CO)4,spaceGroup:P-1,id:mp-679947} |
| RD_215379322236_000 | computation | CO in AFLOW crystal prototype AB_cP8_198_a_a (alphaCO). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_215835598999_000 | computation | Reference Data From Materials Project: {formula:PCF3,spaceGroup:P2_1/c,id:mp-556383} |
| RD_216246355679_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2ClO6,spaceGroup:Fd3,id:mp-23653} |
| RD_216973474429_000 | computation | Reference Data From Materials Project: {formula:H6CNF,spaceGroup:R3m,id:mp-554051} |
| RD_217108461698_000 | computation | C in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_217202356873_000 | computation | Reference Data From Materials Project: {formula:PrRh3C,spaceGroup:Pm-3m,id:mp-10708} |
| RD_217377820334_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_217459333054_000 | computation | CO in AFLOW crystal prototype AB2_tI12_122_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_217772968767_000 | computation | Reference Data From Materials Project: {formula:KPH5C2SN3O4,spaceGroup:P-1,id:mp-722316} |
| RD_218114342779_000 | computation | Reference Data From Materials Project: {formula:V2GeC,spaceGroup:P6_3/mmc,id:mp-9957} |
| RD_218351537072_000 | computation | Reference Data From Materials Project: {formula:K2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-601952} |
| RD_218569984414_000 | computation | Reference Data From Materials Project: {formula:SbCNCl4O,spaceGroup:P6_3/m,id:mp-557961} |
| RD_218821162190_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3C4,spaceGroup:P6_3/mmc,id:mp-570784} |
| RD_218966456259_000 | computation | Reference Data From Materials Project: {formula:Dy2C(NO)2,spaceGroup:P-3m1,id:mp-13038} |
| RD_219147814068_000 | computation | Reference Data From Materials Project: {formula:CuH9C4S4N,spaceGroup:P-1,id:mp-738675} |
| RD_219472745357_000 | computation | Reference Data From Materials Project: {formula:K2FeNi(CN)6,spaceGroup:Fm-3m,id:mp-14083} |
| RD_219667032359_000 | computation | Reference Data From Materials Project: {formula:ReC5IO5,spaceGroup:Ccmm,id:mp-616468} |
| RD_219866953617_000 | computation | Reference Data From Materials Project: {formula:SnH24C6N2(OF3)2,spaceGroup:C2/m,id:mp-698397} |
| RD_220043577877_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-768027} |
| RD_220187890915_000 | computation | BC in AFLOW crystal prototype A4B_hR15_166_2h_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_220272553994_000 | computation | Reference Data From Materials Project: {formula:U3Cu2H10(CO10)2,spaceGroup:P-1,id:mp-705486} |
| RD_220391768355_000 | computation | Reference Data From Materials Project: {formula:KCBr(NO2)2,spaceGroup:P-1,id:mp-558178} |
| RD_220481820781_000 | computation | Reference Data From Materials Project: {formula:Cr3GeC,spaceGroup:Cmcm,id:mp-29804} |
| RD_220490942932_000 | computation | Reference Data From Materials Project: {formula:KCd2H8C10N15O4,spaceGroup:P1,id:mp-720519} |
| RD_220572447018_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6/mmm,id:mp-568806} |
| RD_220772716981_000 | computation | Reference Data From Materials Project: {formula:Ga2RhC4Cl7O4,spaceGroup:P-1,id:mp-572409} |
| RD_220802590745_000 | computation | Reference Data From Materials Project: {formula:Li6MnNiP2(CO7)2,spaceGroup:Pm,id:mp-767293} |
| RD_220826503591_000 | computation | Reference Data From Materials Project: {formula:Zn(CN)2,spaceGroup:P-43m,id:mp-5245} |
| RD_220850654473_000 | computation | Reference Data From Materials Project: {formula:MnHC3O4,spaceGroup:P-3,id:mp-746778} |
| RD_221069312790_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Sn7C12,spaceGroup:Fm-3m,id:mp-607917} |
| RD_221166351754_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-10038} |
| RD_221241919761_000 | computation | Reference Data From Materials Project: {formula:Ba3Co(CN)3,spaceGroup:P6_3/m,id:mp-861914} |
| RD_221444683220_000 | computation | Reference Data From Materials Project: {formula:Na2CuAsCO7,spaceGroup:P2_1/m,id:mp-771032} |
| RD_221638954920_000 | computation | Reference Data From Materials Project: {formula:Na3MnSiCO7,spaceGroup:P2_1/m,id:mp-772480} |
| RD_221713900389_000 | computation | Reference Data From Materials Project: {formula:MgH10CO8,spaceGroup:P2_1/c,id:mp-695987} |
| RD_221745781326_000 | computation | Reference Data From Materials Project: {formula:CoH16C4(NO)7,spaceGroup:P2_1/c,id:mp-744418} |
| RD_221778675727_000 | computation | Reference Data From Materials Project: {formula:Li2SmPCO7,spaceGroup:P2_1/m,id:mp-768193} |
| RD_222029311686_000 | computation | Reference Data From Materials Project: {formula:NbC,spaceGroup:Fm-3m,id:mp-910} |
| RD_222179852317_000 | computation | Reference Data From Materials Project: {formula:ZnH6C2(NCl2)2,spaceGroup:P2_1/c,id:mp-698419} |
| RD_222645446038_000 | computation | Reference Data From Materials Project: {formula:AgH9C7S2(OF)4,spaceGroup:P-1,id:mp-555250} |
| RD_223401603388_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/m,id:mp-25528} |
| RD_223428164163_000 | computation | Reference Data From Materials Project: {formula:Hg2H12C4I5N,spaceGroup:Pcab,id:mp-605752} |
| RD_223520779560_000 | computation | Reference Data From Materials Project: {formula:AsH2C2NCl2O,spaceGroup:Cmce,id:mp-690847} |
| RD_224203562259_000 | computation | Reference Data From Materials Project: {formula:ZnCo3C,spaceGroup:Pm-3m,id:mp-10271} |
| RD_224227232235_000 | computation | Reference Data From Materials Project: {formula:MnHC3O4,spaceGroup:P-3,id:mp-746778} |
| RD_224434417750_000 | computation | Reference Data From Materials Project: {formula:LaCO3F,spaceGroup:P-62m,id:mp-638731} |
| RD_224734360692_000 | computation | Reference Data From Materials Project: {formula:BaCeC2O6F,spaceGroup:R-3m,id:mp-649933} |
| RD_224792740812_000 | computation | Reference Data From Materials Project: {formula:NaAuC2,spaceGroup:P4/mmm,id:mp-10422} |
| RD_224879653579_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P1,id:mp-770054} |
| RD_224890725304_000 | computation | Reference Data From Materials Project: {formula:ScB2C,spaceGroup:P4_2/mbc,id:mp-8597} |
| RD_224965618129_000 | computation | Reference Data From Materials Project: {formula:Dy3InC,spaceGroup:Pm-3m,id:mp-19881} |
| RD_225139879350_000 | computation | Reference Data From Materials Project: {formula:CoAg3(CN)6,spaceGroup:P-31m,id:mp-6573} |
| RD_225470581351_000 | computation | Reference Data From Materials Project: {formula:Rb4CeH12C3O17,spaceGroup:P-1,id:mp-605125} |
| RD_226527493990_000 | computation | Reference Data From Materials Project: {formula:CsGd(CO3)2,spaceGroup:P-1,id:mp-541789} |
| RD_226601362624_000 | computation | Reference Data From Materials Project: {formula:NaSnPCO7,spaceGroup:P2_1/m,id:mp-768209} |
| RD_226644338626_000 | computation | Reference Data From Materials Project: {formula:K2ScPCO7,spaceGroup:P2_1/m,id:mp-772763} |
| RD_226688046751_000 | computation | Reference Data From Materials Project: {formula:NbH14C4NO14,spaceGroup:P2_1/c,id:mp-758842} |
| RD_226840760221_000 | computation | Reference Data From Materials Project: {formula:BaH2C4S4N2(O3F4)3,spaceGroup:P2_1/c,id:mp-554761} |
| RD_226922819217_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1/c,id:mp-767886} |
| RD_227127367300_000 | computation | Reference Data From Materials Project: {formula:P2H9(CBr)3,spaceGroup:P2_1/c,id:mp-779221} |
| RD_227521989025_000 | computation | Reference Data From Materials Project: {formula:Fe4Pb(CO)16,spaceGroup:P2_1/c,id:mp-652092} |
| RD_227851845926_000 | computation | Reference Data From Materials Project: {formula:Rb2CO3,spaceGroup:Pmnb,id:mp-555692} |
| RD_228094425710_000 | computation | Reference Data From Materials Project: {formula:Sn2As2H22C7(ClO2)2,spaceGroup:P1,id:mp-684698} |
| RD_228609047929_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_228840995763_000 | computation | Reference Data From Materials Project: {formula:Ni3C,spaceGroup:R-3c,id:mp-7586} |
| RD_229080864387_000 | computation | Reference Data From Materials Project: {formula:V2InC,spaceGroup:P6_3/mmc,id:mp-20983} |
| RD_229641554157_000 | computation | Reference Data From Materials Project: {formula:Nb2C,spaceGroup:P-3m1,id:mp-2318} |
| RD_229753086488_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:I-42m,id:mp-547898} |
| RD_229904824351_000 | computation | Reference Data From Materials Project: {formula:HgC2(SN)2,spaceGroup:C2,id:mp-610992} |
| RD_229957796829_000 | computation | Reference Data From Materials Project: {formula:HOs3C10ClO10,spaceGroup:P-1,id:mp-706652} |
| RD_230226009050_000 | computation | Reference Data From Materials Project: {formula:Cu2H4C4N3O,spaceGroup:P2_1,id:mp-686268} |
| RD_230880831455_000 | computation | Reference Data From Materials Project: {formula:SiH12C2(NF3)2,spaceGroup:Pmnn,id:mp-556298} |
| RD_231228355628_000 | computation | Reference Data From Materials Project: {formula:NaVCSO7,spaceGroup:P2_1,id:mp-772693} |
| RD_231345388612_000 | computation | Reference Data From Materials Project: {formula:NaCrPCO7,spaceGroup:P2_1,id:mp-769599} |
| RD_231349518399_000 | computation | Reference Data From Materials Project: {formula:LaCO3F,spaceGroup:P-62m,id:mp-638731} |
| RD_231357854917_000 | computation | Reference Data From Materials Project: {formula:U(CrC)4,spaceGroup:I4/m,id:mp-2971} |
| RD_231542459246_000 | computation | Reference Data From Materials Project: {formula:H(CO)2,spaceGroup:Pm,id:mp-675395} |
| RD_231587753304_000 | computation | Reference Data From Materials Project: {formula:C2Se3N2,spaceGroup:Pbnm,id:mp-542699} |
| RD_231788922388_000 | computation | Reference Data From Materials Project: {formula:H32WC8N4Cl7,spaceGroup:P22_12_1,id:mp-568081} |
| RD_232066281118_000 | computation | Reference Data From Materials Project: {formula:ScCo3C,spaceGroup:Pm-3m,id:mp-10270} |
| RD_232447580392_000 | computation | Reference Data From Materials Project: {formula:Ho3InC,spaceGroup:Pm-3m,id:mp-10356} |
| RD_232521809381_000 | computation | Reference Data From Materials Project: {formula:FeH12C2S2(O2F)6,spaceGroup:C2/m,id:mp-743577} |
| RD_232724175519_000 | computation | Reference Data From Materials Project: {formula:Fe3Te2(CO)9,spaceGroup:P-1,id:mp-652337} |
| RD_232769447464_000 | computation | Reference Data From Materials Project: {formula:RbU2H5C4O15,spaceGroup:P2_1/m,id:mp-605406} |
| RD_233039734576_000 | computation | Reference Data From Materials Project: {formula:SrH6(CO3)2,spaceGroup:P2_12_12_1,id:mp-601265} |
| RD_233062385007_000 | computation | Reference Data From Materials Project: {formula:AsH8CN3O4,spaceGroup:P2_1/c,id:mp-23666} |
| RD_233132641860_000 | computation | Reference Data From Materials Project: {formula:CsCu3As8H24C8(IO2)4,spaceGroup:P-1,id:mp-605196} |
| RD_233203649555_000 | computation | Reference Data From Materials Project: {formula:Gd3PbC,spaceGroup:Pm-3m,id:mp-19958} |
| RD_233561660058_000 | computation | Reference Data From Materials Project: {formula:MnC5(O2F)2,spaceGroup:P2_1/c,id:mp-566804} |
| RD_233637108543_000 | computation | Reference Data From Materials Project: {formula:Ce21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-647805} |
| RD_233701978548_000 | computation | Reference Data From Materials Project: {formula:Y3GaC,spaceGroup:Pm-3m,id:mp-10601} |
| RD_234020618868_000 | computation | Reference Data From Materials Project: {formula:CuCSN,spaceGroup:P6_3mc,id:mp-559044} |
| RD_234118431392_000 | computation | Reference Data From Materials Project: {formula:CrH9(CN2)3,spaceGroup:R-3,id:mp-504919} |
| RD_234137017359_000 | computation | Reference Data From Materials Project: {formula:NaC64,spaceGroup:P6_3/mmc,id:mp-571003} |
| RD_234190408729_000 | computation | Reference Data From Materials Project: {formula:NaH3C2O5,spaceGroup:P-1,id:mp-696174} |
| RD_234520957305_000 | computation | Reference Data From Materials Project: {formula:CuH10C2(N2O5)2,spaceGroup:P2_12_12_1,id:mp-601396} |
| RD_234544679548_000 | computation | Reference Data From Materials Project: {formula:ZnCrH28C6N12Cl5O8,spaceGroup:P-1,id:mp-744711} |
| RD_234583093460_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_235161157722_000 | computation | Reference Data From Materials Project: {formula:Li2CN2,spaceGroup:I4/mmm,id:mp-9610} |
| RD_235315770479_000 | computation | Reference Data From Materials Project: {formula:EuNa3(CO3)3,spaceGroup:Cc2m,id:mp-555099} |
| RD_235365004982_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:C2mm,id:mp-645300} |
| RD_235635192471_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_235679847806_000 | computation | Reference Data From Materials Project: {formula:SmRh3C,spaceGroup:Pm-3m,id:mp-7167} |
| RD_235830653357_000 | computation | CN in AFLOW crystal prototype A11B4_tP15_111_abcmn_n (carbo-nitride; C11N4, ICSD #184896). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_235834039988_000 | computation | Reference Data From Materials Project: {formula:Y7C2I12N,spaceGroup:P-1,id:mp-619775} |
| RD_236128451662_000 | computation | Reference Data From Materials Project: {formula:GdNi2B2C,spaceGroup:I4/mmm,id:mp-20728} |
| RD_236254495971_000 | computation | Reference Data From Materials Project: {formula:C13Cl3,spaceGroup:P6_3/m,id:mp-646059} |
| RD_236743692026_000 | computation | Reference Data From Materials Project: {formula:Na2GePCO7,spaceGroup:P2_1/m,id:mp-768132} |
| RD_236750644541_000 | computation | Reference Data From Materials Project: {formula:PtC2(ClO)2,spaceGroup:P2_1/c,id:mp-618423} |
| RD_236969272446_000 | computation | Reference Data From Materials Project: {formula:ThC,spaceGroup:Fm-3m,id:mp-1164} |
| RD_237278877347_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2C4SO16,spaceGroup:Fd3,id:mp-771387} |
| RD_237561737497_000 | computation | Reference Data From Materials Project: {formula:RbSrCO3F,spaceGroup:P-6m2,id:mp-867261} |
| RD_238006779649_000 | computation | Reference Data From Materials Project: {formula:GeW2C10(BrO5)2,spaceGroup:P2_1/c,id:mp-704542} |
| RD_238225012439_000 | computation | Reference Data From Materials Project: {formula:K3BaPCO7,spaceGroup:P2_1/m,id:mp-756876} |
| RD_238924918244_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2As(CO4)4,spaceGroup:Fd3,id:mp-770478} |
| RD_239968201548_000 | computation | Reference Data From Materials Project: {formula:H20RuC6NO14,spaceGroup:Cmcm,id:mp-709027} |
| RD_240522134985_000 | computation | Reference Data From Materials Project: {formula:Na2FeAsCO7,spaceGroup:P2_1/m,id:mp-773610} |
| RD_240628060060_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_240777997250_000 | computation | Reference Data From Materials Project: {formula:Y3PbC,spaceGroup:Pm-3m,id:mp-21017} |
| RD_240848921726_000 | computation | Reference Data From Materials Project: {formula:KCS(OF)3,spaceGroup:P2_1,id:mp-559646} |
| RD_241011818600_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-770292} |
| RD_241013813295_000 | computation | Reference Data From Materials Project: {formula:Dy12(MnC3)5,spaceGroup:P-62m,id:mp-543017} |
| RD_241272673209_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-773725} |
| RD_241541153282_000 | computation | Reference Data From Materials Project: {formula:EuNa2C(OF)3,spaceGroup:Pbca,id:mp-556836} |
| RD_241618801957_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_241671024811_000 | computation | Reference Data From Materials Project: {formula:Li12CoNi3P4(CO7)4,spaceGroup:Pm,id:mp-767857} |
| RD_242283618128_000 | computation | Reference Data From Materials Project: {formula:Fe11Mo6C5,spaceGroup:C2/m,id:mp-571055} |
| RD_242529181929_000 | computation | Reference Data From Materials Project: {formula:NaMnCr(CN)6,spaceGroup:F-43m,id:mp-622496} |
| RD_242560581896_000 | computation | Reference Data From Materials Project: {formula:Nb2AsC,spaceGroup:P6_3/mmc,id:mp-9989} |
| RD_242563115802_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:P-43m,id:mp-551886} |
| RD_242607283024_000 | computation | Reference Data From Materials Project: {formula:Na2VCSO7,spaceGroup:P2_1/m,id:mp-772357} |
| RD_242625396069_000 | computation | Reference Data From Materials Project: {formula:TmRh3C,spaceGroup:Pm-3m,id:mp-10714} |
| RD_242769006923_000 | computation | Reference Data From Materials Project: {formula:Na3TlPCO7,spaceGroup:P2_1/m,id:mp-768155} |
| RD_242822955936_000 | computation | CF in AFLOW crystal prototype AB2_aP18_2_3i_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_242969696824_000 | computation | CN in AFLOW crystal prototype A5B4_hR18_161_2ab_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_243066241077_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3/mmc,id:mp-4798} |
| RD_243783942358_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_243819876366_000 | computation | Reference Data From Materials Project: {formula:Pr2ReC2,spaceGroup:Pmnb,id:mp-22561} |
| RD_244029440503_000 | computation | Reference Data From Materials Project: {formula:Cs2NaCo(CN)6,spaceGroup:P2_1/c,id:mp-669384} |
| RD_244084706289_000 | computation | Reference Data From Materials Project: {formula:YBC,spaceGroup:Cmmm,id:mp-15956} |
| RD_244087193813_000 | computation | Reference Data From Materials Project: {formula:Ba2CeC3O9F,spaceGroup:P2_1/m,id:mp-6850} |
| RD_244135373220_000 | computation | Reference Data From Materials Project: {formula:P5HC(NCl6)3,spaceGroup:Cmce,id:mp-703293} |
| RD_244245737451_000 | computation | Reference Data From Materials Project: {formula:Sc4C3,spaceGroup:I-43d,id:mp-15661} |
| RD_244253436476_000 | computation | Reference Data From Materials Project: {formula:Ti2GeC,spaceGroup:P6_3/mmc,id:mp-9958} |
| RD_244457938444_000 | computation | Reference Data From Materials Project: {formula:Na4Mn2C4SO16,spaceGroup:Fddd,id:mp-777623} |
| RD_244694240139_000 | computation | Reference Data From Materials Project: {formula:Na3GePCO7,spaceGroup:P2_1,id:mp-756494} |
| RD_244862407881_000 | computation | Reference Data From Materials Project: {formula:SmC2,spaceGroup:I4/mmm,id:mp-12764} |
| RD_244979093810_000 | computation | CSi in AFLOW crystal prototype AB_hR18_160_9a_9a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_245175910721_000 | computation | Reference Data From Materials Project: {formula:CaH2C2O5,spaceGroup:P2_1/c,id:mp-557769} |
| RD_245314857700_000 | computation | Reference Data From Materials Project: {formula:Sm2C(NO)2,spaceGroup:P-3m1,id:mp-9499} |
| RD_245511474013_000 | computation | Reference Data From Materials Project: {formula:ZnPH5C2N4O3,spaceGroup:C2/c,id:mp-766269} |
| RD_245539486994_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2As(CO4)4,spaceGroup:Fd3,id:mp-781671} |
| RD_245588574297_000 | computation | Reference Data From Materials Project: {formula:Sm3InC,spaceGroup:Pm-3m,id:mp-20229} |
| RD_245632222373_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-770228} |
| RD_245948182676_000 | computation | Reference Data From Materials Project: {formula:C4SeO2,spaceGroup:Pnnm,id:mp-560839} |
| RD_245997459034_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_246239517578_000 | computation | Reference Data From Materials Project: {formula:UBC,spaceGroup:Cmcm,id:mp-5816} |
| RD_246250847980_000 | computation | Reference Data From Materials Project: {formula:V2AsC,spaceGroup:P6_3/mmc,id:mp-10046} |
| RD_246304725208_000 | computation | Reference Data From Materials Project: {formula:Cr3C2,spaceGroup:Pmnb,id:mp-20937} |
| RD_246682524781_000 | computation | Reference Data From Materials Project: {formula:H5C2NO3,spaceGroup:C2/c,id:mp-738670} |
| RD_246726507020_000 | computation | Reference Data From Materials Project: {formula:Li2SbPCO7,spaceGroup:P2_1,id:mp-768207} |
| RD_247408100415_000 | computation | Reference Data From Materials Project: {formula:Fe3SnC,spaceGroup:Pm-3m,id:mp-21850} |
| RD_247483545874_000 | computation | Reference Data From Materials Project: {formula:Cr23C6,spaceGroup:Fm-3m,id:mp-723} |
| RD_247638131271_000 | computation | Reference Data From Materials Project: {formula:Hf3Al3C5,spaceGroup:P6_3/mmc,id:mp-642493} |
| RD_247882914356_000 | computation | Reference Data From Materials Project: {formula:Na6V2C4SO16,spaceGroup:Fd3,id:mp-853191} |
| RD_247989023963_000 | computation | Reference Data From Materials Project: {formula:UH16C4(NO3)4,spaceGroup:P2_1/c,id:mp-738654} |
| RD_248507373205_000 | computation | Reference Data From Materials Project: {formula:C2S(NCl)3,spaceGroup:P2_1/c,id:mp-558545} |
| RD_248680704747_000 | computation | Reference Data From Materials Project: {formula:Tm2C3,spaceGroup:I-43d,id:mp-9545} |
| RD_248928814084_000 | computation | Reference Data From Materials Project: {formula:C12SeF10,spaceGroup:P2_1,id:mp-555582} |
| RD_248974631241_000 | computation | Reference Data From Materials Project: {formula:H16PtC4(NCl3)2,spaceGroup:C2/m,id:mp-684919} |
| RD_249065664702_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_249599294079_000 | computation | Reference Data From Materials Project: {formula:Ru5C14(SO7)2,spaceGroup:P2_1/c,id:mp-650978} |
| RD_249835325703_000 | computation | Reference Data From Materials Project: {formula:RhC2IO2,spaceGroup:P2_1/c,id:mp-630303} |
| RD_250017823816_000 | computation | Reference Data From Materials Project: {formula:EuCO3,spaceGroup:Pmnb,id:mp-554518} |
| RD_250278380993_000 | computation | Reference Data From Materials Project: {formula:CsH2CO3,spaceGroup:P2_1/c,id:mp-696986} |
| RD_250708958059_000 | computation | Reference Data From Materials Project: {formula:La3AlC,spaceGroup:Pm-3m,id:mp-10600} |
| RD_250805936534_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:C2/c,id:mp-696740} |
| RD_250894799172_000 | computation | Reference Data From Materials Project: {formula:Sm2C(NO)2,spaceGroup:P-3m1,id:mp-9499} |
| RD_251114709769_000 | computation | Reference Data From Materials Project: {formula:C3S8,spaceGroup:P-1,id:mp-30078} |
| RD_251872558798_000 | computation | Reference Data From Materials Project: {formula:K2Re3C2Se5N2,spaceGroup:P2_1/c,id:mp-680168} |
| RD_252566018060_000 | computation | Reference Data From Materials Project: {formula:Fe2WC10(SeO5)2,spaceGroup:P-1,id:mp-624463} |
| RD_252596391924_000 | computation | Reference Data From Materials Project: {formula:Ti2H2CSe4Cl16O5,spaceGroup:P2/c,id:mp-693432} |
| RD_252599279103_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_252703437586_000 | computation | Reference Data From Materials Project: {formula:Zr2AlC,spaceGroup:P6_3/mmc,id:mp-3886} |
| RD_252734526781_000 | computation | Reference Data From Materials Project: {formula:BaH2(CO2)2,spaceGroup:P2_12_12_1,id:mp-690851} |
| RD_252827749136_000 | computation | Reference Data From Materials Project: {formula:AgH8C5S2O2F3,spaceGroup:P2_1ab,id:mp-559423} |
| RD_252919992202_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Cm,id:mp-605853} |
| RD_252950103674_000 | computation | Reference Data From Materials Project: {formula:TbNa2PCO7,spaceGroup:P2_1/m,id:mp-767529} |
| RD_252988219152_000 | computation | Reference Data From Materials Project: {formula:V3H6CNO7,spaceGroup:P2_1/c,id:mp-600514} |
| RD_253241697766_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P2_1,id:mp-767611} |
| RD_253323949131_000 | computation | Reference Data From Materials Project: {formula:CuH8C4O5,spaceGroup:C2/c,id:mp-542176} |
| RD_253580992417_000 | computation | Reference Data From Materials Project: {formula:DyH9C5(NO4)2,spaceGroup:C2,id:mp-698454} |
| RD_253871593354_000 | computation | Reference Data From Materials Project: {formula:Fe3C8(Br2N)8,spaceGroup:P-1,id:mp-648167} |
| RD_254070450867_000 | computation | Reference Data From Materials Project: {formula:KC2N3,spaceGroup:P2_1/c,id:mp-567823} |
| RD_254262424347_000 | computation | Reference Data From Materials Project: {formula:Gd2Mo2C3,spaceGroup:C2/m,id:mp-12039} |
| RD_254339362096_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:C2/m,id:mp-676020} |
| RD_254368169199_000 | computation | Reference Data From Materials Project: {formula:TbH3(CO2)3,spaceGroup:R3m,id:mp-642991} |
| RD_254508068894_000 | computation | Reference Data From Materials Project: {formula:CIClF4,spaceGroup:Ccme,id:mp-556844} |
| RD_254796569599_000 | computation | Reference Data From Materials Project: {formula:LiMnPCO7,spaceGroup:P-1,id:mp-769716} |
| RD_255066131199_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_255513724353_000 | computation | Reference Data From Materials Project: {formula:VH24C8S2N2O9,spaceGroup:P2_1/c,id:mp-745144} |
| RD_255531243658_000 | computation | Reference Data From Materials Project: {formula:SrCO3,spaceGroup:R-3c,id:mp-38035} |
| RD_255687282215_000 | computation | Reference Data From Materials Project: {formula:K2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-601952} |
| RD_255804128432_000 | computation | Reference Data From Materials Project: {formula:Ru7C20(SO10)2,spaceGroup:P2_12_12_1,id:mp-650996} |
| RD_255985883413_000 | computation | Reference Data From Materials Project: {formula:Cs2MnFe(CN)6,spaceGroup:Fm-3m,id:mp-640345} |
| RD_256035524516_000 | computation | Reference Data From Materials Project: {formula:K2HgC2S2(BrN)2,spaceGroup:P6_3/m,id:mp-556327} |
| RD_256323689445_000 | computation | Reference Data From Materials Project: {formula:Co3C,spaceGroup:Pbnm,id:mp-20925} |
| RD_256670547728_000 | computation | Reference Data From Materials Project: {formula:ZnH2(CO2)2,spaceGroup:P2_1,id:mp-709039} |
| RD_256673378442_000 | computation | Reference Data From Materials Project: {formula:Nb3Cr3C,spaceGroup:Fd-3m,id:mp-17768} |
| RD_257178714944_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-769501} |
| RD_257316514498_000 | computation | Reference Data From Materials Project: {formula:ScIr3C,spaceGroup:Pm-3m,id:mp-624739} |
| RD_257642787102_000 | computation | Reference Data From Materials Project: {formula:Nb4B3C2,spaceGroup:Cmcm,id:mp-29980} |
| RD_257648239102_000 | computation | Reference Data From Materials Project: {formula:Na2Ca2(CO3)3,spaceGroup:Cm2m,id:mp-557391} |
| RD_257877743447_000 | computation | Reference Data From Materials Project: {formula:Ta4Ni2C,spaceGroup:Fd-3m,id:mp-867754} |
| RD_257961450295_000 | computation | CSi in AFLOW crystal prototype AB_hP8_186_ab_ab (Moissanite-4H 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_258004140248_000 | computation | Reference Data From Materials Project: {formula:LiCePCO7,spaceGroup:P2_1,id:mp-768198} |
| RD_258083928595_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2As(CO4)4,spaceGroup:Fd3,id:mp-853201} |
| RD_258399632841_000 | computation | Reference Data From Materials Project: {formula:Na3SiBiCO7,spaceGroup:P2_1/m,id:mp-768663} |
| RD_258592798454_000 | computation | C in AFLOW crystal prototype A_cP20_221_gj. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_258726744521_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P1,id:mp-767802} |
| RD_259307603607_000 | computation | Reference Data From Materials Project: {formula:AlH18CS2N3O14,spaceGroup:P31m,id:mp-721813} |
| RD_259332948223_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_259743286391_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-773688} |
| RD_259829561283_000 | computation | Reference Data From Materials Project: {formula:PuC,spaceGroup:Fm-3m,id:mp-280} |
| RD_259871257395_000 | computation | Reference Data From Materials Project: {formula:RbPr6(CI6)2,spaceGroup:P-1,id:mp-567940} |
| RD_260136397952_000 | computation | Reference Data From Materials Project: {formula:H2CS3,spaceGroup:P2_1/c,id:mp-28399} |
| RD_260559323073_000 | computation | Reference Data From Materials Project: {formula:Sc3C4,spaceGroup:P4/mnc,id:mp-28733} |
| RD_260966887796_000 | computation | Reference Data From Materials Project: {formula:K5Nb(CN)8,spaceGroup:I-4,id:mp-569711} |
| RD_261141748809_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_261591261865_000 | computation | Reference Data From Materials Project: {formula:TmB2C,spaceGroup:P4_2/mbc,id:mp-15604} |
| RD_261899236852_000 | computation | Reference Data From Materials Project: {formula:GaRe2(CO)9,spaceGroup:I4_1/a,id:mp-650814} |
| RD_261940100738_000 | computation | Reference Data From Materials Project: {formula:NdH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-738618} |
| RD_262086029408_000 | computation | CPt in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_262342246360_000 | computation | Reference Data From Materials Project: {formula:ZrC,spaceGroup:Fm-3m,id:mp-2795} |
| RD_262478394909_000 | computation | Reference Data From Materials Project: {formula:C7SeNF5,spaceGroup:P2_1/c,id:mp-683911} |
| RD_262716935474_000 | computation | Reference Data From Materials Project: {formula:FeC3SeO3,spaceGroup:P-1,id:mp-616539} |
| RD_263028376543_000 | computation | Reference Data From Materials Project: {formula:LiNiCO4,spaceGroup:P2_1/c,id:mp-763366} |
| RD_263142936216_000 | computation | Reference Data From Materials Project: {formula:AsCF3,spaceGroup:P4_2/nmc,id:mp-27274} |
| RD_263603143850_000 | computation | Reference Data From Materials Project: {formula:Sr2C2N3,spaceGroup:P6_3/mmc,id:mp-720995} |
| RD_263636041335_000 | computation | Reference Data From Materials Project: {formula:KC2IN2,spaceGroup:C2/m,id:mp-567299} |
| RD_263879636399_000 | computation | Reference Data From Materials Project: {formula:MnH16C4N(OF2)2,spaceGroup:C2/c,id:mp-743971} |
| RD_264227155827_000 | computation | Reference Data From Materials Project: {formula:H12W3C4NCl9,spaceGroup:P-3m1,id:mp-570642} |
| RD_264533273680_000 | computation | C in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_264588229622_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P1,id:mp-773689} |
| RD_264609123851_000 | computation | Reference Data From Materials Project: {formula:AsCSCl2F9,spaceGroup:P2_1/c,id:mp-561244} |
| RD_264699512383_000 | computation | Reference Data From Materials Project: {formula:SmRhC2,spaceGroup:C2mm,id:mp-8758} |
| RD_264743120159_000 | computation | Reference Data From Materials Project: {formula:PH8C2NO4,spaceGroup:I-4,id:mp-708955} |
| RD_264770689433_000 | computation | Reference Data From Materials Project: {formula:Li12VNi3P4(CO7)4,spaceGroup:Pm,id:mp-767733} |
| RD_264851027752_000 | computation | CN in AFLOW crystal prototype A3B4_hR7_160_b_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_264956072037_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-770162} |
| RD_265189023559_000 | computation | Reference Data From Materials Project: {formula:Na2GaPCO7,spaceGroup:P2_1/m,id:mp-768120} |
| RD_265587989979_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-770153} |
| RD_265794014102_000 | computation | Reference Data From Materials Project: {formula:Na6Ca3MnC6(O9F)2,spaceGroup:P1,id:mp-767841} |
| RD_265796866191_000 | computation | Reference Data From Materials Project: {formula:H3Os4C12ClO12,spaceGroup:P2_1/c,id:mp-707931} |
| RD_265925475924_000 | computation | Reference Data From Materials Project: {formula:Co4Si(CO)14,spaceGroup:C2/c,id:mp-651279} |
| RD_266347637072_000 | computation | Reference Data From Materials Project: {formula:Cu8Ge5C4(S2N)8,spaceGroup:P4_2/mmc,id:mp-608239} |
| RD_266364117315_000 | computation | Reference Data From Materials Project: {formula:CdH9C2(N2O5)2,spaceGroup:P2_12_12_1,id:mp-698468} |
| RD_266666291325_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC9ClO9,spaceGroup:P2_1/c,id:mp-699647} |
| RD_266810645876_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-767960} |
| RD_267130574431_000 | computation | Reference Data From Materials Project: {formula:Tb5C2Br9,spaceGroup:P2_1/c,id:mp-30229} |
| RD_267153171199_000 | computation | Reference Data From Materials Project: {formula:SiH18C4N8(O2F3)2,spaceGroup:P4_12_12,id:mp-720721} |
| RD_267304001865_000 | computation | Reference Data From Materials Project: {formula:CuH2(CO2)2,spaceGroup:Pcab,id:mp-601287} |
| RD_267574991087_000 | computation | Reference Data From Materials Project: {formula:Mn2P2C12S(O2F3)4,spaceGroup:Pc2_1n,id:mp-581203} |
| RD_267577011292_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P-1,id:mp-773446} |
| RD_267983819198_000 | computation | Reference Data From Materials Project: {formula:Li2ErPCO7,spaceGroup:P2_1/m,id:mp-768195} |
| RD_268539622429_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2C3O9F,spaceGroup:Cc,id:mp-767835} |
| RD_268669714841_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P6_3/mmc,id:mp-567925} |
| RD_268696536430_000 | computation | Reference Data From Materials Project: {formula:Sm3TlC,spaceGroup:Pm-3m,id:mp-10606} |
| RD_269392708763_000 | computation | Reference Data From Materials Project: {formula:TlHCO2,spaceGroup:Pbnn,id:mp-557687} |
| RD_269722455087_000 | computation | Reference Data From Materials Project: {formula:Na2Mg(CO3)2,spaceGroup:R-3,id:mp-6026} |
| RD_270053353735_000 | computation | Reference Data From Materials Project: {formula:SnPt3C,spaceGroup:Pm-3m,id:mp-20446} |
| RD_270230871472_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fm3,id:mp-667273} |
| RD_270468245892_000 | computation | Reference Data From Materials Project: {formula:Ni3H12C10NO6,spaceGroup:P-3,id:mp-565911} |
| RD_270570415734_000 | computation | Reference Data From Materials Project: {formula:K4H4WC8(N4O)2,spaceGroup:Pnma,id:mp-735597} |
| RD_270602003647_000 | computation | Reference Data From Materials Project: {formula:CaH16C4N8(ClO2)2,spaceGroup:P2_1/c,id:mp-735603} |
| RD_270865747968_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO)4,spaceGroup:P-43m,id:mp-18939} |
| RD_270968334515_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2As(CO4)4,spaceGroup:Fd3,id:mp-772200} |
| RD_271118593612_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:Pm,id:mp-770026} |
| RD_271215949949_000 | computation | Reference Data From Materials Project: {formula:CuH7C3SN3O4,spaceGroup:P2_1/c,id:mp-705524} |
| RD_271381305501_000 | computation | Reference Data From Materials Project: {formula:ZnNi3C,spaceGroup:Pm-3m,id:mp-16290} |
| RD_271496249473_000 | computation | Reference Data From Materials Project: {formula:FeCoH18(CN2)6,spaceGroup:R-3,id:mp-505732} |
| RD_271702191201_000 | computation | Reference Data From Materials Project: {formula:Ba3Ce2C5O15F2,spaceGroup:C2/m,id:mp-581090} |
| RD_271816589848_000 | computation | Reference Data From Materials Project: {formula:CuH5C5NCl,spaceGroup:P2_1/c,id:mp-570040} |
| RD_271826191818_000 | computation | Reference Data From Materials Project: {formula:Fe2C,spaceGroup:P6/mmm,id:mp-568503} |
| RD_271911203717_000 | computation | Reference Data From Materials Project: {formula:FeCo2(CN)6,spaceGroup:F-43m,id:mp-22015} |
| RD_272218856921_000 | computation | Reference Data From Materials Project: {formula:Mo2C,spaceGroup:Pcnb,id:mp-1552} |
| RD_272302176855_000 | computation | Reference Data From Materials Project: {formula:CoH14C10(N4O)2,spaceGroup:C2/m,id:mp-743913} |
| RD_272540320350_000 | computation | Reference Data From Materials Project: {formula:K2CO3,spaceGroup:P6_3/mmc,id:mp-10662} |
| RD_273203923843_000 | computation | Reference Data From Materials Project: {formula:Hg2C2N2O,spaceGroup:Pmcn,id:mp-560574} |
| RD_274093851103_000 | computation | Reference Data From Materials Project: {formula:NiH32C8S4(NO5)2,spaceGroup:P2_1/c,id:mp-579895} |
| RD_274413236549_000 | computation | Reference Data From Materials Project: {formula:Pr3GaC,spaceGroup:Pm-3m,id:mp-8368} |
| RD_274558975856_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(CO4)2,spaceGroup:Pc,id:mp-765004} |
| RD_274573271429_000 | computation | BC in AFLOW crystal prototype A13B2_hR15_166_a2h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_274773194776_000 | computation | CN in AFLOW crystal prototype AB2_tI24_122_d_e (carbo-nitride; C1N2, ICSD #247677). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_274856555954_000 | computation | Reference Data From Materials Project: {formula:BaCeC2O6F,spaceGroup:R-3m,id:mp-541482} |
| RD_274952042416_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-21313} |
| RD_275399383061_000 | computation | Reference Data From Materials Project: {formula:MnH21C7S3N,spaceGroup:P-1,id:mp-557785} |
| RD_275631155025_000 | computation | Reference Data From Materials Project: {formula:MnH16C4(Br2N)2,spaceGroup:P2_1/c,id:mp-24824} |
| RD_275963075225_000 | computation | Reference Data From Materials Project: {formula:OsC,spaceGroup:P-6m2,id:mp-7142} |
| RD_276389534245_000 | computation | Reference Data From Materials Project: {formula:K5H(CN2)2,spaceGroup:P4/ncc,id:mp-777297} |
| RD_276590936857_000 | computation | Reference Data From Materials Project: {formula:Fe3C9Se2O9,spaceGroup:P-1,id:mp-629560} |
| RD_276953481143_000 | computation | Reference Data From Materials Project: {formula:Mn2Co2C,spaceGroup:P4/mmm,id:mp-20441} |
| RD_277026656999_000 | computation | Reference Data From Materials Project: {formula:Pr5B2C5,spaceGroup:P4/ncc,id:mp-571510} |
| RD_277250433972_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_277446133445_000 | computation | Reference Data From Materials Project: {formula:Sc3AlC,spaceGroup:Pm-3m,id:mp-4079} |
| RD_277940793478_000 | computation | Reference Data From Materials Project: {formula:CClF3,spaceGroup:Ccm2_1,id:mp-28473} |
| RD_278108804259_000 | computation | Reference Data From Materials Project: {formula:SnH46C18(Br2N)2,spaceGroup:P2_1/c,id:mp-570929} |
| RD_278144875277_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_278184343514_000 | computation | Reference Data From Materials Project: {formula:Co2SnC8(ClO4)2,spaceGroup:P2_1/c,id:mp-653922} |
| RD_278351562426_000 | computation | Reference Data From Materials Project: {formula:CdCN2,spaceGroup:R3m,id:mp-621694} |
| RD_278423746310_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCr(CN)6,spaceGroup:Fm-3m,id:mp-20988} |
| RD_278487646856_000 | computation | Reference Data From Materials Project: {formula:H12PtC6(N3O4)2,spaceGroup:P2_1/c,id:mp-850513} |
| RD_278492899827_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-616440} |
| RD_279016272155_000 | computation | Reference Data From Materials Project: {formula:FeH12C4NCl4,spaceGroup:P2cm,id:mp-603940} |
| RD_279426547302_000 | computation | Reference Data From Materials Project: {formula:C(SN)2,spaceGroup:P2_1/c,id:mp-560169} |
| RD_279434133672_000 | computation | Reference Data From Materials Project: {formula:K3SrPCO7,spaceGroup:P2_1/m,id:mp-772777} |
| RD_279471760114_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773773} |
| RD_279555491360_000 | computation | C in AFLOW crystal prototype A_cI16_229_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_279559005078_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_279983953149_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3mc,id:mp-570079} |
| RD_280084714135_000 | computation | Reference Data From Materials Project: {formula:NaH18C9I(NO)3,spaceGroup:P1,id:mp-720100} |
| RD_280290361190_000 | computation | C in AFLOW crystal prototype A_hP8_194_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_280627828619_000 | computation | Reference Data From Materials Project: {formula:Ni(C2N3)2,spaceGroup:Pnnm,id:mp-22405} |
| RD_280685632759_000 | computation | Reference Data From Materials Project: {formula:Sc3GaC,spaceGroup:Pm-3m,id:mp-8577} |
| RD_281373638739_000 | computation | Reference Data From Materials Project: {formula:Mn3SnC,spaceGroup:Pm-3m,id:mp-20860} |
| RD_281489987054_000 | computation | Reference Data From Materials Project: {formula:Nd3TlC,spaceGroup:Pm-3m,id:mp-21854} |
| RD_281520254060_000 | computation | Reference Data From Materials Project: {formula:Cs2NaFe(CN)6,spaceGroup:P2_1/c,id:mp-541977} |
| RD_281993417232_000 | computation | Reference Data From Materials Project: {formula:Fe2C2O7,spaceGroup:C2/c,id:mp-763673} |
| RD_282184099192_000 | computation | Reference Data From Materials Project: {formula:Na2SiSbCO7,spaceGroup:P2_1/m,id:mp-770978} |
| RD_282186319317_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P2_1/m,id:mp-775619} |
| RD_282602998458_000 | computation | Reference Data From Materials Project: {formula:PuRh3C,spaceGroup:Pm-3m,id:mp-510492} |
| RD_282638211042_000 | computation | Reference Data From Materials Project: {formula:CN,spaceGroup:Pcab,id:mp-27461} |
| RD_282639931986_000 | computation | Reference Data From Materials Project: {formula:Dy12(MnC3)5,spaceGroup:P-62m,id:mp-543017} |
| RD_282884727938_000 | computation | Reference Data From Materials Project: {formula:Os6C19SO19,spaceGroup:P-1,id:mp-662802} |
| RD_282938863244_000 | computation | Reference Data From Materials Project: {formula:Na3CuPCO7,spaceGroup:P2_1,id:mp-770935} |
| RD_283292685800_000 | computation | Reference Data From Materials Project: {formula:Na2Li4Co2C4SO16,spaceGroup:Fddd,id:mp-765657} |
| RD_283359449839_000 | computation | Reference Data From Materials Project: {formula:B3C10N3,spaceGroup:Pmmb,id:mp-642462} |
| RD_283467798681_000 | computation | Reference Data From Materials Project: {formula:Na2SnAsCO7,spaceGroup:P2_1/m,id:mp-772495} |
| RD_283731727139_000 | computation | Reference Data From Materials Project: {formula:C15S4,spaceGroup:C2/c,id:mp-28709} |
| RD_284325857516_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_284357639363_000 | computation | Reference Data From Materials Project: {formula:Li3FeAsCO7,spaceGroup:P2_1/m,id:mp-771542} |
| RD_284368984774_000 | computation | Reference Data From Materials Project: {formula:Er3AlC,spaceGroup:Pm-3m,id:mp-10038} |
| RD_284526466298_000 | computation | Reference Data From Materials Project: {formula:Cd3H2CSeO8,spaceGroup:Pnma,id:mp-697981} |
| RD_284846418367_000 | computation | Reference Data From Materials Project: {formula:Tb3PbC,spaceGroup:Pm-3m,id:mp-20963} |
| RD_284893366956_000 | computation | Reference Data From Materials Project: {formula:TiC,spaceGroup:Fm-3m,id:mp-631} |
| RD_285034482332_000 | computation | Reference Data From Materials Project: {formula:BH10C2N5O3,spaceGroup:P2_12_12_1,id:mp-734069} |
| RD_285762125188_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:I2_12_12_1,id:mp-763568} |
| RD_285970657910_000 | computation | Reference Data From Materials Project: {formula:SmH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-867951} |
| RD_286512292039_000 | computation | Reference Data From Materials Project: {formula:Ca2CO3F2,spaceGroup:Pnab,id:mp-6246} |
| RD_287054907331_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P1,id:mp-767880} |
| RD_287152647340_000 | computation | Reference Data From Materials Project: {formula:Ba3Co(CN)3,spaceGroup:P6_3/m,id:mp-861914} |
| RD_287606329059_000 | computation | Reference Data From Materials Project: {formula:Os2C6SeO6,spaceGroup:P-1,id:mp-651026} |
| RD_287852491168_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_287952983860_000 | computation | Reference Data From Materials Project: {formula:V6C5,spaceGroup:P3_112,id:mp-28731} |
| RD_288403864677_000 | computation | Reference Data From Materials Project: {formula:LaB2Ir2C,spaceGroup:I4/mmm,id:mp-5992} |
| RD_288587515221_000 | computation | Reference Data From Materials Project: {formula:SbHC2NCl11,spaceGroup:P2_1/c,id:mp-733489} |
| RD_288780319867_000 | computation | Reference Data From Materials Project: {formula:Ba2H14C4O15,spaceGroup:C2/c,id:mp-542783} |
| RD_288881754395_000 | computation | Reference Data From Materials Project: {formula:CS4N2(OF)3,spaceGroup:P2_1/c,id:mp-555309} |
| RD_289225977089_000 | computation | Reference Data From Materials Project: {formula:Tm3GaC,spaceGroup:Pm-3m,id:mp-10351} |
| RD_289621193556_000 | computation | Reference Data From Materials Project: {formula:Ba3Ce2C5O15F2,spaceGroup:P2,id:mp-667381} |
| RD_290467487385_000 | computation | Reference Data From Materials Project: {formula:Zn2P3H19C4(NO6)2,spaceGroup:P-1,id:mp-535004} |
| RD_290773988605_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-569517} |
| RD_290828724046_000 | computation | Reference Data From Materials Project: {formula:HgH12C2(Br2N3)2,spaceGroup:C2/c,id:mp-23835} |
| RD_291019740909_000 | computation | Reference Data From Materials Project: {formula:Ce2Mo2C3,spaceGroup:C2/m,id:mp-13263} |
| RD_291120896802_000 | computation | Reference Data From Materials Project: {formula:LiVCO4,spaceGroup:P2_1/c,id:mp-767565} |
| RD_291132802515_000 | computation | Reference Data From Materials Project: {formula:LiCoH24C8(N2O3)4,spaceGroup:P-3m1,id:mp-600348} |
| RD_291198760375_000 | computation | Reference Data From Materials Project: {formula:KHgC3(SN)3,spaceGroup:P2_1/c,id:mp-622196} |
| RD_291207444931_000 | computation | Reference Data From Materials Project: {formula:NbRu3C,spaceGroup:Pm-3m,id:mp-22351} |
| RD_291233074677_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P-1,id:mp-763132} |
| RD_291280753608_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767875} |
| RD_291361817657_000 | computation | Reference Data From Materials Project: {formula:H2CN2,spaceGroup:P2_1/c,id:mp-30094} |
| RD_292347259191_000 | computation | Reference Data From Materials Project: {formula:Li2BiAsCO7,spaceGroup:P2_1/m,id:mp-772155} |
| RD_292821081352_000 | computation | Reference Data From Materials Project: {formula:NdCoC2,spaceGroup:Cc,id:mp-8761} |
| RD_292999320898_000 | computation | Reference Data From Materials Project: {formula:BaCa2C2(O3F)2,spaceGroup:Ccmm,id:mp-560303} |
| RD_293190724395_000 | computation | Reference Data From Materials Project: {formula:NaCS(OF)3,spaceGroup:P1,id:mp-695305} |
| RD_293844960543_000 | computation | Reference Data From Materials Project: {formula:CrCo3H24C6(N10O11)3,spaceGroup:R-3,id:mp-744721} |
| RD_294401045130_000 | computation | Reference Data From Materials Project: {formula:Pr3SnC,spaceGroup:Pm-3m,id:mp-20543} |
| RD_295118931913_000 | computation | Reference Data From Materials Project: {formula:Li6VFeP2(CO7)2,spaceGroup:Pm,id:mp-767284} |
| RD_295233525245_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_295635644655_000 | computation | Reference Data From Materials Project: {formula:Nb2C,spaceGroup:Pmcn,id:mp-569989} |
| RD_295660216915_000 | computation | Reference Data From Materials Project: {formula:Na2BiPCO7,spaceGroup:P2_1/m,id:mp-768140} |
| RD_295947767313_000 | computation | Reference Data From Materials Project: {formula:ZrRu3C,spaceGroup:Pm-3m,id:mp-10706} |
| RD_296264465076_000 | computation | Reference Data From Materials Project: {formula:Co2Mo4C,spaceGroup:Fd-3m,id:mp-505574} |
| RD_296508510886_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_296635253471_000 | computation | C in AFLOW crystal prototype A_oP16_62_4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_296873875830_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2P(CO4)4,spaceGroup:Fd3,id:mp-771150} |
| RD_297227765717_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_297312575234_000 | computation | Reference Data From Materials Project: {formula:FeSn2(CN)6,spaceGroup:P-3,id:mp-21231} |
| RD_297476013179_000 | computation | Reference Data From Materials Project: {formula:CdH6C(BrN)3,spaceGroup:C2/c,id:mp-695891} |
| RD_297580978099_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568696} |
| RD_297800325317_000 | computation | Reference Data From Materials Project: {formula:FeH16C4(NCl2)2,spaceGroup:P2_1/c,id:mp-709074} |
| RD_298367876029_000 | computation | Reference Data From Materials Project: {formula:V8C7,spaceGroup:P4_332,id:mp-542730} |
| RD_298583586936_000 | computation | Reference Data From Materials Project: {formula:Tm3TlC,spaceGroup:Pm-3m,id:mp-22556} |
| RD_298583991560_000 | computation | Reference Data From Materials Project: {formula:Y6C2I7,spaceGroup:C2/m,id:mp-23440} |
| RD_298646258565_000 | computation | Reference Data From Materials Project: {formula:SmRh3C,spaceGroup:Pm-3m,id:mp-7167} |
| RD_299114290463_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-774266} |
| RD_299120188174_000 | computation | Reference Data From Materials Project: {formula:KNd(CO3)2,spaceGroup:Pn2_1m,id:mp-557940} |
| RD_299411686619_000 | computation | Reference Data From Materials Project: {formula:K2Hg(CN)4,spaceGroup:Fd-3m,id:mp-6051} |
| RD_299433536906_000 | computation | Reference Data From Materials Project: {formula:H2Ru6C18SO20,spaceGroup:P-1,id:mp-720807} |
| RD_299608956347_000 | computation | Reference Data From Materials Project: {formula:Mn3Mo2H34C22N16O5,spaceGroup:C2/c,id:mp-744919} |
| RD_299645621854_000 | computation | Reference Data From Materials Project: {formula:AgCO3,spaceGroup:R-3c,id:mp-753176} |
| RD_299943750089_000 | computation | Reference Data From Materials Project: {formula:Sc4C3,spaceGroup:I-43d,id:mp-15661} |
| RD_300057888011_000 | computation | Reference Data From Materials Project: {formula:Nd2C(NO)2,spaceGroup:P-3m1,id:mp-9498} |
| RD_300298602164_000 | computation | Reference Data From Materials Project: {formula:MnH12C2NCl3O2,spaceGroup:C2/c,id:mp-743974} |
| RD_300426740629_000 | computation | Reference Data From Materials Project: {formula:Tm3AlC,spaceGroup:Pm-3m,id:mp-574239} |
| RD_300487686703_000 | computation | Reference Data From Materials Project: {formula:Na6Co2As(CO4)4,spaceGroup:Fd3,id:mp-771495} |
| RD_300579270339_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_300607620636_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7631} |
| RD_300822668043_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_300997594317_000 | computation | Reference Data From Materials Project: {formula:H5C3N5O,spaceGroup:P2_1/c,id:mp-774616} |
| RD_301297947139_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:Cc,id:mp-764998} |
| RD_301526224537_000 | computation | Reference Data From Materials Project: {formula:RbSb2C2O4F5,spaceGroup:P2_12_12_1,id:mp-560900} |
| RD_301760252787_000 | computation | Reference Data From Materials Project: {formula:Dy2C3,spaceGroup:I-43d,id:mp-2238} |
| RD_301878138450_000 | computation | Reference Data From Materials Project: {formula:V2CoH4C4(NO3)2,spaceGroup:Pbnn,id:mp-603725} |
| RD_301939290114_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_301947847048_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_302082644879_000 | computation | Reference Data From Materials Project: {formula:DyB2C,spaceGroup:P4_2/mbc,id:mp-15644} |
| RD_302361298422_000 | computation | Reference Data From Materials Project: {formula:KGdCO3F2,spaceGroup:Fddd,id:mp-554005} |
| RD_302624720840_000 | computation | Reference Data From Materials Project: {formula:U2IrC2,spaceGroup:I4/mmm,id:mp-6940} |
| RD_303307353856_000 | computation | Reference Data From Materials Project: {formula:CrSb2H12(C2O)4,spaceGroup:C2/m,id:mp-743950} |
| RD_303506457049_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_303558368880_000 | computation | Reference Data From Materials Project: {formula:CoSiC4Cl3O4,spaceGroup:P2_1/c,id:mp-704362} |
| RD_303888359033_000 | computation | Reference Data From Materials Project: {formula:TeCF3,spaceGroup:P2_1/c,id:mp-29429} |
| RD_303930286076_000 | computation | Reference Data From Materials Project: {formula:K2PtC4(BrN2)2,spaceGroup:P2_1/c,id:mp-568299} |
| RD_304007917259_000 | computation | Reference Data From Materials Project: {formula:Sb2H10C3NCl9,spaceGroup:P1,id:mp-677704} |
| RD_304029074070_000 | computation | Reference Data From Materials Project: {formula:HPbCSNO,spaceGroup:Pbnm,id:mp-643306} |
| RD_304147593504_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-773530} |
| RD_304390468648_000 | computation | Reference Data From Materials Project: {formula:H12C4IN,spaceGroup:P4/nmm,id:mp-722329} |
| RD_304705662894_000 | computation | Reference Data From Materials Project: {formula:BaZnCO3F2,spaceGroup:P6_3/m,id:mp-11166} |
| RD_304753277162_000 | computation | Reference Data From Materials Project: {formula:NaFeAsCO7,spaceGroup:P2_1,id:mp-773210} |
| RD_304811040257_000 | computation | Reference Data From Materials Project: {formula:Nd2Fe14C,spaceGroup:P4_2/mnm,id:mp-568729} |
| RD_304891362814_000 | computation | Reference Data From Materials Project: {formula:Na3H5(CO4)2,spaceGroup:C2/c,id:mp-23852} |
| RD_304929784241_000 | computation | Reference Data From Materials Project: {formula:NiH10C2(N2O3)2,spaceGroup:C2/c,id:mp-745158} |
| RD_304938167564_000 | computation | Reference Data From Materials Project: {formula:Nb3Co3C,spaceGroup:Fd-3m,id:mp-505601} |
| RD_305040376159_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_305047805291_000 | computation | Reference Data From Materials Project: {formula:Cu2H6C3N4O,spaceGroup:P2_1/c,id:mp-697660} |
| RD_305336897751_000 | computation | Reference Data From Materials Project: {formula:CuB(CN)4,spaceGroup:P-43m,id:mp-13589} |
| RD_305872064240_000 | computation | Reference Data From Materials Project: {formula:Sm3PbC,spaceGroup:Pm-3m,id:mp-19758} |
| RD_306701178407_000 | computation | Reference Data From Materials Project: {formula:Si3CCl8,spaceGroup:P-1,id:mp-28813} |
| RD_306793588269_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:R3m,id:mp-624397} |
| RD_307143510371_000 | computation | Reference Data From Materials Project: {formula:ZnAg2C4(SN)4,spaceGroup:C2/c,id:mp-559335} |
| RD_307800316864_000 | computation | Reference Data From Materials Project: {formula:V2C,spaceGroup:Pcnb,id:mp-20648} |
| RD_307991261116_000 | computation | Reference Data From Materials Project: {formula:Tb3InC,spaceGroup:Pm-3m,id:mp-21392} |
| RD_308375037654_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:R-3,id:mp-762227} |
| RD_308379383192_000 | computation | Reference Data From Materials Project: {formula:ZnH16C4S4(N5O3)2,spaceGroup:Pnaa,id:mp-706601} |
| RD_308718990189_000 | computation | Reference Data From Materials Project: {formula:PrRh3C,spaceGroup:Pm-3m,id:mp-10708} |
| RD_308747079307_000 | computation | Reference Data From Materials Project: {formula:AgCN3O2,spaceGroup:Pcmb,id:mp-560460} |
| RD_309144104292_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P-1,id:mp-769945} |
| RD_309146979475_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:P-31m,id:mp-567397} |
| RD_309476717623_000 | computation | Reference Data From Materials Project: {formula:Tl2HPtC5N5O,spaceGroup:P2_1/c,id:mp-601902} |
| RD_309605007331_000 | computation | Reference Data From Materials Project: {formula:UWC2,spaceGroup:Pmnb,id:mp-652608} |
| RD_309679617034_000 | computation | Reference Data From Materials Project: {formula:PrBC,spaceGroup:P2_12_12_1,id:mp-570767} |
| RD_310021778829_000 | computation | Reference Data From Materials Project: {formula:CsU2H3(C2O7)2,spaceGroup:P2_1/m,id:mp-605374} |
| RD_310042460554_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3802} |
| RD_310238068112_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2C2O7,spaceGroup:P2_1/c,id:mp-765116} |
| RD_310490548835_000 | computation | Reference Data From Materials Project: {formula:Be2C,spaceGroup:Fm-3m,id:mp-1569} |
| RD_310565103267_000 | computation | Reference Data From Materials Project: {formula:LiH3CO3,spaceGroup:P2_1cn,id:mp-556503} |
| RD_310691303367_000 | computation | Reference Data From Materials Project: {formula:Ba9Nb2CN10O,spaceGroup:P-1,id:mp-560022} |
| RD_310926036237_000 | computation | Reference Data From Materials Project: {formula:SnH58C16S4(N11O9)2,spaceGroup:P-1,id:mp-558106} |
| RD_311011595118_000 | computation | Reference Data From Materials Project: {formula:PRuC4(OF)3,spaceGroup:P2_1/c,id:mp-667356} |
| RD_311224677272_000 | computation | Reference Data From Materials Project: {formula:ErC2,spaceGroup:I4/mmm,id:mp-1579} |
| RD_311257249226_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCo(CN)6,spaceGroup:Fm-3m,id:mp-6884} |
| RD_311402774373_000 | computation | Reference Data From Materials Project: {formula:RbHgC3(SN)3,spaceGroup:P2_1/m,id:mp-669543} |
| RD_311442406751_000 | computation | Reference Data From Materials Project: {formula:ReH22C4S4N8Cl8O3,spaceGroup:Ccmm,id:mp-707926} |
| RD_311449985646_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P2_1,id:mp-763567} |
| RD_311581304316_000 | computation | Reference Data From Materials Project: {formula:ZnH3CNO3,spaceGroup:Pn2_1a,id:mp-722315} |
| RD_311627483654_000 | computation | Reference Data From Materials Project: {formula:KV2H2C8N2(OF)5,spaceGroup:Pnma,id:mp-743936} |
| RD_311636963264_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773701} |
| RD_311688438411_000 | computation | Reference Data From Materials Project: {formula:CuH16C4(N5O)2,spaceGroup:Pbca,id:mp-759393} |
| RD_312225067320_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-169} |
| RD_312941883077_000 | computation | Reference Data From Materials Project: {formula:KCO2,spaceGroup:Pmcb,id:mp-560616} |
| RD_312962972385_000 | computation | Reference Data From Materials Project: {formula:NiH12C2(SN3)2,spaceGroup:C2/m,id:mp-23975} |
| RD_313110781976_000 | computation | Reference Data From Materials Project: {formula:P(CN)3,spaceGroup:I-42d,id:mp-622020} |
| RD_313192606094_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3(CO3)3,spaceGroup:Pm,id:mp-758427} |
| RD_313407672258_000 | computation | Reference Data From Materials Project: {formula:NaVPCO7,spaceGroup:P2_1,id:mp-768103} |
| RD_313436545790_000 | computation | Reference Data From Materials Project: {formula:CaH12CO9,spaceGroup:C2/c,id:mp-504880} |
| RD_313685751864_000 | computation | Reference Data From Materials Project: {formula:Ta2CN,spaceGroup:I4_1/amd,id:mp-37179} |
| RD_313721765250_000 | computation | Reference Data From Materials Project: {formula:Na2YPCO7,spaceGroup:P2_1/m,id:mp-767462} |
| RD_313994416876_000 | computation | Reference Data From Materials Project: {formula:ZnAu2(CN)4,spaceGroup:P6_422,id:mp-542891} |
| RD_314487021729_000 | computation | Reference Data From Materials Project: {formula:KBa4Au(CO)4,spaceGroup:I4/mmm,id:mp-557602} |
| RD_314627948485_000 | computation | Reference Data From Materials Project: {formula:Er3TlC,spaceGroup:Pm-3m,id:mp-21028} |
| RD_314797569064_000 | computation | CSi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_314903559187_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_315013962631_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_315219386007_000 | computation | Reference Data From Materials Project: {formula:CuH12C5S4N,spaceGroup:P-42_1c,id:mp-698375} |