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_738872711278_000 | computation | Reference Data From Materials Project: {formula:Sr10P6BrO24F,spaceGroup:P2_1/m,id:mp-534901} |
| RD_738923792876_000 | computation | Reference Data From Materials Project: {formula:Te3(PdBr)4,spaceGroup:P-1,id:mp-638749} |
| RD_739375176522_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:R3m,id:mp-570182} |
| RD_740231951034_000 | computation | Reference Data From Materials Project: {formula:RbMnBr3,spaceGroup:P6_3cm,id:mp-568231} |
| RD_740356228257_000 | computation | Reference Data From Materials Project: {formula:FeBr3,spaceGroup:R-3,id:mp-23232} |
| RD_740593517734_000 | computation | Reference Data From Materials Project: {formula:UBrO2,spaceGroup:Cmcm,id:mp-27536} |
| RD_740878733469_000 | computation | Reference Data From Materials Project: {formula:Rb3Ge2Br7,spaceGroup:P2_1/c,id:mp-28589} |
| RD_741096758754_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P2_1,id:mp-625632} |
| RD_741577473166_000 | computation | Reference Data From Materials Project: {formula:Na3YBr6,spaceGroup:P2_1/c,id:mp-29080} |
| RD_741699364693_000 | computation | Reference Data From Materials Project: {formula:CsMo3Br3Cl4,spaceGroup:P31c,id:mp-581922} |
| RD_741725793923_000 | computation | Reference Data From Materials Project: {formula:Cs3Au2Br11,spaceGroup:P2_1/c,id:mp-569984} |
| RD_741997931797_000 | computation | Reference Data From Materials Project: {formula:SbBr(OF3)2,spaceGroup:P2/c,id:mp-572526} |
| RD_743556137038_000 | computation | Reference Data From Materials Project: {formula:CdH12C4Br3N,spaceGroup:P6_1,id:mp-567467} |
| RD_743669501083_000 | computation | Reference Data From Materials Project: {formula:NdBr3,spaceGroup:Cmcm,id:mp-27975} |
| RD_743838789486_000 | computation | Reference Data From Materials Project: {formula:H4BrN,spaceGroup:P4/nmm,id:mp-23675} |
| RD_745343463240_000 | computation | Reference Data From Materials Project: {formula:InTeBr,spaceGroup:P2_1/c,id:mp-29236} |
| RD_745540087226_000 | computation | Reference Data From Materials Project: {formula:ErCuTe2BrO6,spaceGroup:P2_1/c,id:mp-559895} |
| RD_745934115204_000 | computation | Reference Data From Materials Project: {formula:Sb8Br2O11,spaceGroup:P-1,id:mp-558592} |
| RD_746540034161_000 | computation | Reference Data From Materials Project: {formula:Ba3(BrO)2,spaceGroup:Pnma,id:mp-771161} |
| RD_746584029134_000 | computation | Reference Data From Materials Project: {formula:MoBr3,spaceGroup:Pmnm,id:mp-23312} |
| RD_746750914249_000 | computation | Reference Data From Materials Project: {formula:TmBr3,spaceGroup:P6_3/mmc,id:mp-865301} |
| RD_746751646119_000 | computation | Reference Data From Materials Project: {formula:SbBr5F6,spaceGroup:C2/c,id:mp-541259} |
| RD_746842028950_000 | computation | Reference Data From Materials Project: {formula:ZrBr3,spaceGroup:P6_3/mcm,id:mp-23247} |
| RD_748380666407_000 | computation | Reference Data From Materials Project: {formula:Sb3(BrF8)2,spaceGroup:C2/c,id:mp-27318} |
| RD_748895031023_000 | computation | Reference Data From Materials Project: {formula:Co2TeBr2O3,spaceGroup:Pnaa,id:mp-687088} |
| RD_749868168754_000 | computation | Reference Data From Materials Project: {formula:RbBrO4,spaceGroup:I4_1/a,id:mp-754717} |
| RD_750815068375_000 | computation | Reference Data From Materials Project: {formula:TeC4(BrF3)2,spaceGroup:P-1,id:mp-559902} |
| RD_751816488770_000 | computation | Reference Data From Materials Project: {formula:CsHgBr3,spaceGroup:Pm-3m,id:mp-27718} |
| RD_751923432764_000 | computation | Reference Data From Materials Project: {formula:KBr,spaceGroup:Fm-3m,id:mp-23251} |
| RD_752687499656_000 | computation | Reference Data From Materials Project: {formula:AgBrO4,spaceGroup:P2_1/c,id:mp-756139} |
| RD_752784371029_000 | computation | Reference Data From Materials Project: {formula:NbBr3O,spaceGroup:P-42_1m,id:mp-606393} |
| RD_753403090437_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3BrO15,spaceGroup:P6_3cm,id:mp-556721} |
| RD_754467581097_000 | computation | Reference Data From Materials Project: {formula:Hg3TeBr4,spaceGroup:Pbca,id:mp-29097} |
| RD_754477532928_000 | computation | Reference Data From Materials Project: {formula:MnBr2,spaceGroup:P-3m1,id:mp-28306} |
| RD_754877460990_000 | computation | Reference Data From Materials Project: {formula:PBr3O,spaceGroup:Pbnm,id:mp-558645} |
| RD_755227666511_000 | computation | Reference Data From Materials Project: {formula:SBr2O,spaceGroup:Pbc2_1,id:mp-28407} |
| RD_756187272183_000 | computation | Reference Data From Materials Project: {formula:Sm5Br11,spaceGroup:P2_1/m,id:mp-680266} |
| RD_757284998506_000 | computation | Reference Data From Materials Project: {formula:GaBr2,spaceGroup:Pnna,id:mp-28384} |
| RD_757810597027_000 | computation | Reference Data From Materials Project: {formula:CS3(Br2N)2,spaceGroup:Pn2_1a,id:mp-559900} |
| RD_759290048568_000 | computation | Reference Data From Materials Project: {formula:Hg2P3Br,spaceGroup:Pnca,id:mp-28874} |
| RD_759496861886_000 | computation | Reference Data From Materials Project: {formula:AlH18(BrO6)3,spaceGroup:P-1,id:mp-695979} |
| RD_759550087744_000 | computation | Reference Data From Materials Project: {formula:Se2Br3N,spaceGroup:Pc2_1b,id:mp-29123} |
| RD_759947060085_000 | computation | Reference Data From Materials Project: {formula:SnBr4,spaceGroup:P2_1/c,id:mp-23216} |
| RD_760523652634_000 | computation | Reference Data From Materials Project: {formula:Na2ZnBr4,spaceGroup:Pcmn,id:mp-28830} |
| RD_760717840207_000 | computation | Reference Data From Materials Project: {formula:K3Mo2BrO7,spaceGroup:P6_3/mmc,id:mp-566373} |
| RD_761060670172_000 | computation | BrF in AFLOW crystal prototype AB3_oC16_36_a_3a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_762387327883_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:F-43m,id:mp-22913} |
| RD_762971772470_000 | computation | Reference Data From Materials Project: {formula:K2TeBr6,spaceGroup:P4/mnc,id:mp-23411} |
| RD_763416856612_000 | computation | Reference Data From Materials Project: {formula:Tb10Rb2C4Br19,spaceGroup:Pcnb,id:mp-569962} |
| RD_764373958330_000 | computation | Reference Data From Materials Project: {formula:Dy5C2Br9,spaceGroup:P2_1/c,id:mp-567407} |
| RD_765967550552_000 | computation | Reference Data From Materials Project: {formula:ReRuBr,spaceGroup:F-43m,id:mp-631435} |
| RD_766951380199_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg7(P4Br3)2,spaceGroup:C2/m,id:mp-571425} |
| RD_767380948008_000 | computation | Reference Data From Materials Project: {formula:DyBr2,spaceGroup:Pcab,id:mp-30025} |
| RD_768614397973_000 | computation | Reference Data From Materials Project: {formula:HfSi2Br,spaceGroup:Fm-3m,id:mp-631455} |
| RD_769790851117_000 | computation | Reference Data From Materials Project: {formula:Ba3Fe2Br2O5,spaceGroup:I2_13,id:mp-565905} |
| RD_769959224770_000 | computation | Reference Data From Materials Project: {formula:La3GaBr3,spaceGroup:Pm-3m,id:mp-30207} |
| RD_770322387664_000 | computation | Reference Data From Materials Project: {formula:Rb2LiDyBr6,spaceGroup:Fm-3m,id:mp-567628} |
| RD_770414448878_000 | computation | Reference Data From Materials Project: {formula:InH24C6(Br2N)3,spaceGroup:R-3,id:mp-600242} |
| RD_772905018818_000 | computation | Reference Data From Materials Project: {formula:Rb2PdBr6,spaceGroup:Fm-3m,id:mp-28084} |
| RD_773658085633_000 | computation | Reference Data From Materials Project: {formula:MnC4BrO4,spaceGroup:P2_1/c,id:mp-683660} |
| RD_773660958831_000 | computation | Reference Data From Materials Project: {formula:WBr6,spaceGroup:R-3,id:mp-28483} |
| RD_774412661528_000 | computation | Reference Data From Materials Project: {formula:NaBrO3,spaceGroup:P2_1,id:mp-608595} |
| RD_775362775486_000 | computation | Reference Data From Materials Project: {formula:SbBrO,spaceGroup:P2_1/c,id:mp-768372} |
| RD_775985202254_000 | computation | Reference Data From Materials Project: {formula:CsVBr3,spaceGroup:P6_3/mmc,id:mp-23038} |
| RD_777077678011_000 | computation | Reference Data From Materials Project: {formula:SeBr4,spaceGroup:P31c,id:mp-651332} |
| RD_777688773515_000 | computation | Reference Data From Materials Project: {formula:NaBrO3,spaceGroup:P2_13,id:mp-23339} |
| RD_777914314659_000 | computation | Reference Data From Materials Project: {formula:CuHg3As2Br3,spaceGroup:C2/c,id:mp-571268} |
| RD_778214134312_000 | computation | Reference Data From Materials Project: {formula:Ca2Cu(BrO)2,spaceGroup:I4/mmm,id:mp-545481} |
| RD_778642118981_000 | computation | Reference Data From Materials Project: {formula:Ba2InBrO3,spaceGroup:P4/nmm,id:mp-555212} |
| RD_778828445714_000 | computation | Reference Data From Materials Project: {formula:Rb2MnBr4,spaceGroup:I4/mmm,id:mp-27263} |
| RD_779133995059_000 | computation | Reference Data From Materials Project: {formula:TlBrO4,spaceGroup:Pmcn,id:mp-23404} |
| RD_780505700054_000 | computation | Reference Data From Materials Project: {formula:SBr,spaceGroup:Cc2e,id:mp-28099} |
| RD_782171123300_000 | computation | Reference Data From Materials Project: {formula:Pb4SeBr6,spaceGroup:Cm,id:mp-630927} |
| RD_782354744200_000 | computation | Reference Data From Materials Project: {formula:MgBr2,spaceGroup:P-3m1,id:mp-30034} |
| RD_783866656960_000 | computation | Reference Data From Materials Project: {formula:LiBi3(BrO2)2,spaceGroup:Cmcm,id:mp-768150} |
| RD_784222740847_000 | computation | Reference Data From Materials Project: {formula:Cs2MnBr4,spaceGroup:Pmnb,id:mp-600186} |
| RD_784683227545_000 | computation | Reference Data From Materials Project: {formula:CdH4(BrO4)2,spaceGroup:P2_12_12_1,id:mp-24509} |
| RD_785116715483_000 | computation | Reference Data From Materials Project: {formula:MoPt2Br,spaceGroup:F-43m,id:mp-631576} |
| RD_785374058360_000 | computation | Reference Data From Materials Project: {formula:Bi3Se4Br,spaceGroup:C2/m,id:mp-29857} |
| RD_786238800235_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb2Br9,spaceGroup:P-3m1,id:mp-28222} |
| RD_786745329070_000 | computation | Reference Data From Materials Project: {formula:Sr5(Br4Cl)2,spaceGroup:P4/n,id:mp-28021} |
| RD_789150666630_000 | computation | Reference Data From Materials Project: {formula:KBrF4,spaceGroup:I4/mcm,id:mp-23550} |
| RD_789531749162_000 | computation | Reference Data From Materials Project: {formula:Sr4Br6O,spaceGroup:P6_3mc,id:mp-556049} |
| RD_789565885479_000 | computation | Reference Data From Materials Project: {formula:RbBr,spaceGroup:Fm-3m,id:mp-22867} |
| RD_789624407159_000 | computation | Reference Data From Materials Project: {formula:LaBrO,spaceGroup:P4/nmm,id:mp-23023} |
| RD_789935846427_000 | computation | Reference Data From Materials Project: {formula:AgH36S8Br2(N3O4)3,spaceGroup:I-42d,id:mp-849798} |
| RD_790399006023_000 | computation | Reference Data From Materials Project: {formula:Sr7(H6Br)2,spaceGroup:P-6,id:mp-23828} |
| RD_791132169186_000 | computation | Reference Data From Materials Project: {formula:CuH12(BrO6)2,spaceGroup:Pa3,id:mp-740737} |
| RD_791183581805_000 | computation | Reference Data From Materials Project: {formula:TiHg6As4Br7,spaceGroup:Pa3,id:mp-569456} |
| RD_791471239440_000 | computation | Reference Data From Materials Project: {formula:LiBr,spaceGroup:Fm-3m,id:mp-23259} |
| RD_792962283753_000 | computation | Reference Data From Materials Project: {formula:CsMnBr3,spaceGroup:P6_3/mmc,id:mp-23048} |
| RD_793671018979_000 | computation | Reference Data From Materials Project: {formula:BBr3,spaceGroup:P6_3/m,id:mp-23225} |
| RD_794825877536_000 | computation | Reference Data From Materials Project: {formula:VBrO,spaceGroup:Pmmn,id:mp-32497} |
| RD_795239955144_000 | computation | Reference Data From Materials Project: {formula:CsBr,spaceGroup:Fm-3m,id:mp-571222} |
| RD_795817161665_000 | computation | Reference Data From Materials Project: {formula:Ce9B3C6Br5,spaceGroup:Pmnm,id:mp-680283} |
| RD_796914318969_000 | computation | Reference Data From Materials Project: {formula:Rb2PtC4(BrN2)2,spaceGroup:P2_1/c,id:mp-571526} |
| RD_798805700158_000 | computation | Reference Data From Materials Project: {formula:TaAuBr,spaceGroup:F-43m,id:mp-631566} |
| RD_799055023164_000 | computation | Reference Data From Materials Project: {formula:KH13CBrNO7,spaceGroup:P2_1/c,id:mp-600177} |
| RD_799402251202_000 | computation | Reference Data From Materials Project: {formula:ZrBrN,spaceGroup:R-3m,id:mp-541912} |
| RD_799490742601_000 | computation | Reference Data From Materials Project: {formula:InBrO,spaceGroup:Pmmn,id:mp-27703} |
| RD_800506943685_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC9BrO9,spaceGroup:P2_1/c,id:mp-704550} |
| RD_802177145994_000 | computation | Reference Data From Materials Project: {formula:Ga(SbBr)4,spaceGroup:Pc2_1n,id:mp-567352} |
| RD_803247282900_000 | computation | Reference Data From Materials Project: {formula:Rb2UBr6,spaceGroup:P4/mnc,id:mp-571265} |
| RD_803594192394_000 | computation | Reference Data From Materials Project: {formula:NiRuBr2,spaceGroup:Fm-3m,id:mp-631488} |
| RD_804328650677_000 | computation | Reference Data From Materials Project: {formula:K3B12H12Br,spaceGroup:C2/m,id:mp-634464} |
| RD_804556824439_000 | computation | Reference Data From Materials Project: {formula:YbBr3,spaceGroup:R-3,id:mp-685068} |
| RD_804712959634_000 | computation | Reference Data From Materials Project: {formula:CoH12(BrO7)2,spaceGroup:P-3m1,id:mp-643575} |
| RD_804817203931_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:P-3m1,id:mp-569912} |
| RD_804906112751_000 | computation | Reference Data From Materials Project: {formula:CdBr2,spaceGroup:R-3m,id:mp-568722} |
| RD_805511231123_000 | computation | Reference Data From Materials Project: {formula:Nb12I21Br,spaceGroup:Pb2b,id:mp-686084} |
| RD_805756205310_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:I-4m2,id:mp-32880} |
| RD_806275940907_000 | computation | Reference Data From Materials Project: {formula:V2CuBr,spaceGroup:Fm-3m,id:mp-631442} |
| RD_806796379468_000 | computation | Reference Data From Materials Project: {formula:H5BrNO,spaceGroup:P2_1/c,id:mp-23893} |
| RD_807730031047_000 | computation | Reference Data From Materials Project: {formula:Sm3Si2S8Br,spaceGroup:C2/c,id:mp-555527} |
| RD_807909640084_000 | computation | Reference Data From Materials Project: {formula:Te4MoBr,spaceGroup:P-1,id:mp-29190} |
| RD_808242139719_000 | computation | Reference Data From Materials Project: {formula:CsGeBr3,spaceGroup:Cm,id:mp-642739} |
| RD_809033088530_000 | computation | Reference Data From Materials Project: {formula:La5Bi3Br,spaceGroup:P6_3/mcm,id:mp-30212} |
| RD_809490559894_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:P-6m2,id:mp-567974} |
| RD_810064221802_000 | computation | Reference Data From Materials Project: {formula:AgBr,spaceGroup:F-43m,id:mp-866291} |
| RD_810317392270_000 | computation | Reference Data From Materials Project: {formula:Zr(InBr3)2,spaceGroup:P4/mnc,id:mp-610738} |
| RD_811457705845_000 | computation | Reference Data From Materials Project: {formula:CsTiBr3,spaceGroup:P6_3/mmc,id:mp-22962} |
| RD_811679587622_000 | computation | Reference Data From Materials Project: {formula:Li4Ga3Si3BrO12,spaceGroup:P-43n,id:mp-556649} |
| RD_811925403160_000 | computation | Reference Data From Materials Project: {formula:TmBr3,spaceGroup:P6_3/mmc,id:mp-865301} |
| RD_812979218225_000 | computation | Reference Data From Materials Project: {formula:HgH8C2Br3N,spaceGroup:P2_1/m,id:mp-569827} |
| RD_813644800477_000 | computation | Br in AFLOW crystal prototype A_oC8_64_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_813878116666_000 | computation | Reference Data From Materials Project: {formula:Tb6Br7,spaceGroup:C2/m,id:mp-30985} |
| RD_814239261001_000 | computation | Reference Data From Materials Project: {formula:Re3(SBr)7,spaceGroup:P31c,id:mp-29599} |
| RD_814264886227_000 | computation | Reference Data From Materials Project: {formula:MnBr2,spaceGroup:Fd-3m,id:mp-571084} |
| RD_814740378272_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:R-3m,id:mp-570032} |
| RD_816176824489_000 | computation | Reference Data From Materials Project: {formula:TeWBr9,spaceGroup:P2_1/m,id:mp-29715} |
| RD_816777825382_000 | computation | Reference Data From Materials Project: {formula:Bi20(PtBr12)3,spaceGroup:C2/m,id:mp-568819} |
| RD_818505339356_000 | computation | Reference Data From Materials Project: {formula:GeBr4,spaceGroup:P2_1/c,id:mp-567604} |
| RD_821212765509_000 | computation | Reference Data From Materials Project: {formula:SnH18C6Br3N,spaceGroup:Pbcm,id:mp-571553} |
| RD_822201293260_000 | computation | Reference Data From Materials Project: {formula:PBrNF,spaceGroup:Cmc2_1,id:mp-559366} |
| RD_823048524393_000 | computation | Reference Data From Materials Project: {formula:K2HBrO,spaceGroup:P2_1/m,id:mp-24589} |
| RD_825171902161_000 | computation | Reference Data From Materials Project: {formula:In5Br7,spaceGroup:P4_12_12,id:mp-680178} |
| RD_825811924288_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_826407062368_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_826923346576_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_827111807037_000 | computation | Reference Data From Materials Project: {formula:PrBr3,spaceGroup:P6_3/m,id:mp-23221} |
| RD_827776588765_000 | computation | Reference Data From Materials Project: {formula:CsRe6S8Br3,spaceGroup:P2_1/c,id:mp-669564} |
| RD_828239678431_000 | computation | Reference Data From Materials Project: {formula:CrPC5Br3O5,spaceGroup:P-1,id:mp-615503} |
| RD_828440155172_000 | computation | Reference Data From Materials Project: {formula:YCBr,spaceGroup:Pmmn,id:mp-37919} |
| RD_828637854047_000 | computation | BrCl in AFLOW crystal prototype AB_oC8_36_a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_830126104835_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_830346169870_000 | computation | Reference Data From Materials Project: {formula:InSb2Se4Br,spaceGroup:C2/m,id:mp-570321} |
| RD_831105417694_000 | computation | Reference Data From Materials Project: {formula:BaYBr5,spaceGroup:C2/c,id:mp-754021} |
| RD_831325404615_000 | computation | Reference Data From Materials Project: {formula:KBr,spaceGroup:Fm-3m,id:mp-23251} |
| RD_831813501405_000 | computation | Reference Data From Materials Project: {formula:LuSBr,spaceGroup:Pmmn,id:mp-560054} |
| RD_831893289200_000 | computation | Reference Data From Materials Project: {formula:DyBr3,spaceGroup:P6_3/mmc,id:mp-864982} |
| RD_832964889727_000 | computation | Reference Data From Materials Project: {formula:CuMo3Br7,spaceGroup:Pn3,id:mp-571184} |
| RD_833181006826_000 | computation | Reference Data From Materials Project: {formula:Ce10Si10BrN17O9,spaceGroup:P1,id:mp-694972} |
| RD_833320635880_000 | computation | Reference Data From Materials Project: {formula:Al3Bi5Br12,spaceGroup:R-3c,id:mp-645282} |
| RD_834511710628_000 | computation | Reference Data From Materials Project: {formula:Pb2CBr2O3,spaceGroup:P4/mbm,id:mp-510633} |
| RD_834964025258_000 | computation | Reference Data From Materials Project: {formula:Mo6PbBr14,spaceGroup:Pn3,id:mp-649327} |
| RD_836231446453_000 | computation | Reference Data From Materials Project: {formula:PbIBr,spaceGroup:Pmnb,id:mp-571465} |
| RD_836286348314_000 | computation | Reference Data From Materials Project: {formula:CsEr(NbBr3)6,spaceGroup:P-31c,id:mp-569903} |
| RD_839127573318_000 | computation | Reference Data From Materials Project: {formula:H8AuC2S2BrN4,spaceGroup:C2/c,id:mp-740707} |
| RD_840203480448_000 | computation | Reference Data From Materials Project: {formula:Rb2SbBr6,spaceGroup:I4_1/amd,id:mp-540811} |
| RD_840354681622_000 | computation | Reference Data From Materials Project: {formula:CaH8(BrO6)2,spaceGroup:P-1,id:mp-745067} |
| RD_840962588385_000 | computation | Reference Data From Materials Project: {formula:LaBr2,spaceGroup:P6_3/mmc,id:mp-28572} |
| RD_842839583507_000 | computation | Reference Data From Materials Project: {formula:Ba8P5Br,spaceGroup:I-4,id:mp-34034} |
| RD_843001600216_000 | computation | Reference Data From Materials Project: {formula:CdBiS2Br,spaceGroup:C2/m,id:mp-561079} |
| RD_843687040330_000 | computation | Reference Data From Materials Project: {formula:CsPbBr3,spaceGroup:Pm-3m,id:mp-600089} |
| RD_843735864157_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3BrO12,spaceGroup:P-43n,id:mp-23147} |
| RD_844328504907_000 | computation | Reference Data From Materials Project: {formula:PaBr3O,spaceGroup:C2/m,id:mp-540540} |
| RD_846099117521_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_847386921469_000 | computation | BrRb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_848943157655_000 | computation | Reference Data From Materials Project: {formula:Pd(SeBr3)2,spaceGroup:P-1,id:mp-29496} |
| RD_849071381474_000 | computation | Reference Data From Materials Project: {formula:Ga(BiBr)4,spaceGroup:Pc2_1n,id:mp-571502} |
| RD_850073100007_000 | computation | Reference Data From Materials Project: {formula:K4MnBr6,spaceGroup:R-3c,id:mp-29637} |
| RD_850178159100_000 | computation | Reference Data From Materials Project: {formula:PuBr3,spaceGroup:Cmcm,id:mp-27974} |
| RD_852207667113_000 | computation | Reference Data From Materials Project: {formula:Nd(AlBr4)3,spaceGroup:P3_121,id:mp-28757} |
| RD_852476007115_000 | computation | Reference Data From Materials Project: {formula:TcBr3,spaceGroup:Pmnm,id:mp-568753} |
| RD_852947926793_000 | computation | Reference Data From Materials Project: {formula:CrSBr,spaceGroup:Pmmn,id:mp-22998} |
| RD_853809168382_000 | computation | Reference Data From Materials Project: {formula:Cs2TeBr6,spaceGroup:Fm-3m,id:mp-23405} |
| RD_856030892947_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:P2_1/c,id:mp-752620} |
| RD_856181992227_000 | computation | Reference Data From Materials Project: {formula:Pb4SeBr6,spaceGroup:Im2m,id:mp-655489} |
| RD_856438675226_000 | computation | Reference Data From Materials Project: {formula:BaY3Br11,spaceGroup:Pbmm,id:mp-753942} |
| RD_857073905860_000 | computation | Reference Data From Materials Project: {formula:Li2MnBr4,spaceGroup:Im2m,id:mp-675475} |
| RD_857844330795_000 | computation | Reference Data From Materials Project: {formula:SiCuBr,spaceGroup:F-43m,id:mp-631422} |
| RD_858703184246_000 | computation | Reference Data From Materials Project: {formula:Mn3B7BrO13,spaceGroup:F-43c,id:mp-567153} |
| RD_858773955755_000 | computation | Reference Data From Materials Project: {formula:TiBr4,spaceGroup:Pa3,id:mp-569814} |
| RD_859343657661_000 | computation | Reference Data From Materials Project: {formula:MnBiS2Br,spaceGroup:C2/m,id:mp-557805} |
| RD_860497508229_000 | computation | Reference Data From Materials Project: {formula:PuBr2,spaceGroup:P4_2/mnm,id:mp-861727} |
| RD_861547275990_000 | computation | Reference Data From Materials Project: {formula:K3BrO,spaceGroup:Pm-3m,id:mp-28166} |
| RD_862025594649_000 | computation | Reference Data From Materials Project: {formula:Pr6RuBr10,spaceGroup:P-1,id:mp-570902} |
| RD_862146169786_000 | computation | Reference Data From Materials Project: {formula:Bi6Br7,spaceGroup:Pmnn,id:mp-27709} |
| RD_862196979869_000 | computation | Reference Data From Materials Project: {formula:NaH2BrO5,spaceGroup:C2/c,id:mp-740746} |
| RD_862222516970_000 | computation | Reference Data From Materials Project: {formula:ZrTe2Br5,spaceGroup:C2/m,id:mp-28671} |
| RD_863339846785_000 | computation | Reference Data From Materials Project: {formula:Sr2LiCBr3N2,spaceGroup:Fd-3m,id:mp-569782} |
| RD_863506837995_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:R3m,id:mp-570142} |
| RD_863605617087_000 | computation | Reference Data From Materials Project: {formula:BiBrO,spaceGroup:P4/nmm,id:mp-23072} |
| RD_864733294021_000 | computation | Reference Data From Materials Project: {formula:Cs3Cr2Br9,spaceGroup:P6_3/mmc,id:mp-23451} |
| RD_864812598162_000 | computation | Reference Data From Materials Project: {formula:KTiBr3,spaceGroup:P6_3,id:mp-567718} |
| RD_865399054475_000 | computation | Reference Data From Materials Project: {formula:Hg7(P2Br3)2,spaceGroup:P2_1/c,id:mp-541403} |
| RD_865502200014_000 | computation | Reference Data From Materials Project: {formula:CdHg6(As2Br3)2,spaceGroup:Pa3,id:mp-567910} |
| RD_866420736053_000 | computation | Reference Data From Materials Project: {formula:Co3SnC12BrO12,spaceGroup:P6_3,id:mp-705298} |
| RD_868067032221_000 | computation | Reference Data From Materials Project: {formula:Ti7Br16,spaceGroup:Pmnn,id:mp-540672} |
| RD_868255299571_000 | computation | Reference Data From Materials Project: {formula:RbVBr3,spaceGroup:P-3c1,id:mp-568136} |
| RD_868520113005_000 | computation | Reference Data From Materials Project: {formula:CsBa2Br5,spaceGroup:P2_1/c,id:mp-541722} |
| RD_868770825396_000 | computation | Reference Data From Materials Project: {formula:LuSBr,spaceGroup:Pmmn,id:mp-27246} |
| RD_868887469876_000 | computation | Reference Data From Materials Project: {formula:NiH12(BrO7)2,spaceGroup:P-3,id:mp-743133} |
| RD_871142183456_000 | computation | Reference Data From Materials Project: {formula:Cs3B6H12Se4Br,spaceGroup:P6_3mc,id:mp-740711} |
| RD_871423006047_000 | computation | Reference Data From Materials Project: {formula:Ag9Te4Br3,spaceGroup:P1,id:mp-676260} |
| RD_871498959173_000 | computation | Reference Data From Materials Project: {formula:Ba6YBr15,spaceGroup:C2/c,id:mp-777731} |
| RD_871773651366_000 | computation | Reference Data From Materials Project: {formula:Hg6Sb5Br7,spaceGroup:Pa3,id:mp-23453} |
| RD_872165002088_000 | computation | Reference Data From Materials Project: {formula:GaBr3,spaceGroup:P2_1/c,id:mp-30953} |
| RD_873930059263_000 | computation | Reference Data From Materials Project: {formula:Th6FeBr15,spaceGroup:Im-3m,id:mp-649213} |
| RD_874186226642_000 | computation | Reference Data From Materials Project: {formula:Cs3CoBr5,spaceGroup:I4/mcm,id:mp-29287} |
| RD_874902028448_000 | computation | Reference Data From Materials Project: {formula:Ni5Se4(BrO6)2,spaceGroup:P-1,id:mp-565243} |
| RD_879256045955_000 | computation | Reference Data From Materials Project: {formula:LaNb2CuBrO7,spaceGroup:P4/mmm,id:mp-624909} |
| RD_879741148165_000 | computation | Reference Data From Materials Project: {formula:B5H6Br,spaceGroup:P2_1/c,id:mp-30977} |
| RD_882421547018_000 | computation | Reference Data From Materials Project: {formula:CsEr(TaBr3)6,spaceGroup:P-31c,id:mp-571010} |
| RD_884050360974_000 | computation | Reference Data From Materials Project: {formula:IrBr3,spaceGroup:C2/m,id:mp-27397} |
| RD_884179165817_000 | computation | Reference Data From Materials Project: {formula:Cs(BBr)6,spaceGroup:R-3,id:mp-569897} |
| RD_885569154685_000 | computation | Reference Data From Materials Project: {formula:AcBr3,spaceGroup:P6_3/m,id:mp-27972} |
| RD_885858513480_000 | computation | Reference Data From Materials Project: {formula:PH9C3Br3N,spaceGroup:P2_1/c,id:mp-24283} |
| RD_886245895700_000 | computation | Reference Data From Materials Project: {formula:Cs2Pd(IBr2)2,spaceGroup:I4/mmm,id:mp-543024} |
| RD_886828523130_000 | computation | Reference Data From Materials Project: {formula:In2Br3,spaceGroup:P2_12_12_1,id:mp-685014} |
| RD_886984604036_000 | computation | Reference Data From Materials Project: {formula:Ag(W3Br7)2,spaceGroup:Pn3,id:mp-29717} |
| RD_887214963927_000 | computation | Reference Data From Materials Project: {formula:Cu6PS5Br,spaceGroup:Cc,id:mp-554627} |
| RD_887922537124_000 | computation | Reference Data From Materials Project: {formula:Cs3MnBr5,spaceGroup:I4/mcm,id:mp-27332} |
| RD_888114077369_000 | computation | Reference Data From Materials Project: {formula:BrNO3,spaceGroup:P2_12_12_1,id:mp-29526} |
| RD_889097290355_000 | computation | Reference Data From Materials Project: {formula:Li2FeBr4,spaceGroup:Cmmm,id:mp-22967} |
| RD_889716286833_000 | computation | Reference Data From Materials Project: {formula:Bi5BrO7,spaceGroup:Ccme,id:mp-558302} |
| RD_890035946415_000 | computation | Reference Data From Materials Project: {formula:KInBr4,spaceGroup:Pnna,id:mp-22932} |
| RD_891227975220_000 | computation | Reference Data From Materials Project: {formula:Nb3SBr7,spaceGroup:P3m1,id:mp-29057} |
| RD_891562194747_000 | computation | Reference Data From Materials Project: {formula:Bi14PdBr16,spaceGroup:P-1,id:mp-542522} |
| RD_893060531284_000 | computation | Reference Data From Materials Project: {formula:BSBr,spaceGroup:P2_1/c,id:mp-27245} |
| RD_894090516955_000 | computation | Reference Data From Materials Project: {formula:PaBr5,spaceGroup:P2_1/c,id:mp-27642} |
| RD_895023787305_000 | computation | Reference Data From Materials Project: {formula:CsRe3(S2Br)2,spaceGroup:P2_1/c,id:mp-683890} |
| RD_895588574371_000 | computation | Reference Data From Materials Project: {formula:CrCuH18Br5N6,spaceGroup:Fd-3c,id:mp-24429} |
| RD_896484773710_000 | computation | Reference Data From Materials Project: {formula:LiBBr2,spaceGroup:F-43m,id:mp-631545} |
| RD_896537777565_000 | computation | Reference Data From Materials Project: {formula:CoH12(BrO6)2,spaceGroup:Pa3,id:mp-744192} |
| RD_896734949503_000 | computation | Reference Data From Materials Project: {formula:Ce3Si2S8Br,spaceGroup:C2/c,id:mp-669378} |
| RD_897195513348_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_897213338562_000 | computation | Reference Data From Materials Project: {formula:Pr(AlBr4)3,spaceGroup:P3_121,id:mp-567874} |
| RD_897397081865_000 | computation | Reference Data From Materials Project: {formula:Mn15(Br3O10)2,spaceGroup:Fm-3m,id:mp-505018} |
| RD_899190793384_000 | computation | Reference Data From Materials Project: {formula:La6S4BrN3,spaceGroup:Pmnb,id:mp-559994} |
| RD_900208453230_000 | computation | Reference Data From Materials Project: {formula:EuBrO,spaceGroup:P4/nmm,id:mp-504727} |
| RD_900232269235_000 | computation | Reference Data From Materials Project: {formula:Cs2NaYBr6,spaceGroup:Fm-3m,id:mp-571467} |
| RD_900746397441_000 | computation | Reference Data From Materials Project: {formula:PBr2N,spaceGroup:P-1,id:mp-652220} |
| RD_901338459147_000 | computation | Reference Data From Materials Project: {formula:Rb3Tm2Cu4Br13,spaceGroup:Pn3,id:mp-623862} |
| RD_901366449217_000 | computation | Reference Data From Materials Project: {formula:Ce2Br3N,spaceGroup:I4_1/a,id:mp-570537} |
| RD_901785665975_000 | computation | Reference Data From Materials Project: {formula:RbMnBr3,spaceGroup:P6_3/mmc,id:mp-29763} |
| RD_903451330565_000 | computation | Reference Data From Materials Project: {formula:Li2UBr6,spaceGroup:P-31c,id:mp-675438} |
| RD_905104269420_000 | computation | BrCs in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_905387499556_000 | computation | Reference Data From Materials Project: {formula:NpBr3,spaceGroup:P6_3/m,id:mp-23166} |
| RD_905852632395_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:Pa3,id:mp-23212} |
| RD_905960083606_000 | computation | Reference Data From Materials Project: {formula:WBr4O,spaceGroup:I4/m,id:mp-32536} |
| RD_906104752184_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:Pnma,id:mp-768341} |
| RD_906369564585_000 | computation | BrK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_908442857738_000 | computation | Reference Data From Materials Project: {formula:TlSn2Br5,spaceGroup:I4/mcm,id:mp-568244} |
| RD_908520451457_000 | computation | Reference Data From Materials Project: {formula:GdCBr,spaceGroup:C2/m,id:mp-28755} |
| RD_908793488092_000 | computation | Reference Data From Materials Project: {formula:H3BrO,spaceGroup:R3m,id:mp-625509} |
| RD_909482974330_000 | computation | Reference Data From Materials Project: {formula:Cr3B7BrO13,spaceGroup:F-43c,id:mp-25743} |
| RD_909613678575_000 | computation | Reference Data From Materials Project: {formula:Hg2BrN,spaceGroup:P6_3/mmc,id:mp-23354} |
| RD_909786322572_000 | computation | Reference Data From Materials Project: {formula:CsBr2F,spaceGroup:P4/mmm,id:mp-28650} |
| RD_909898750708_000 | computation | Reference Data From Materials Project: {formula:La3SiBr3,spaceGroup:I4_132,id:mp-29995} |
| RD_910662379153_000 | computation | Reference Data From Materials Project: {formula:RbNiBr3,spaceGroup:P6_3/mmc,id:mp-27409} |
| RD_910893423743_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Br12,spaceGroup:C2/c,id:mp-768399} |
| RD_911765248127_000 | computation | Reference Data From Materials Project: {formula:InBi37Br48,spaceGroup:P6_3,id:mp-680466} |
| RD_912602505064_000 | computation | Reference Data From Materials Project: {formula:RbCu2Br3,spaceGroup:Ccmm,id:mp-567644} |
| RD_912644560070_000 | computation | Reference Data From Materials Project: {formula:Mo6PbBr14,spaceGroup:Pn3,id:mp-649327} |
| RD_915319443269_000 | computation | Reference Data From Materials Project: {formula:RbMnBr3,spaceGroup:P6_3/mmc,id:mp-29763} |
| RD_915872848204_000 | computation | Reference Data From Materials Project: {formula:InGaBr4,spaceGroup:P2/c,id:mp-541283} |
| RD_916473523080_000 | computation | Reference Data From Materials Project: {formula:BaH5BrO3,spaceGroup:P4/nmm,id:mp-642844} |
| RD_916488002101_000 | computation | Reference Data From Materials Project: {formula:Rb3ZnBr5,spaceGroup:Pnma,id:mp-505001} |
| RD_916657793875_000 | computation | Reference Data From Materials Project: {formula:La2B3Br,spaceGroup:P-6m2,id:mp-568985} |
| RD_917210832607_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:P2_1/c,id:mp-768378} |
| RD_917400543695_000 | computation | Reference Data From Materials Project: {formula:BaYBr5,spaceGroup:P2_1/c,id:mp-768416} |
| RD_917968581509_000 | computation | Reference Data From Materials Project: {formula:InBi2Se4Br,spaceGroup:C2/m,id:mp-571169} |
| RD_918527497801_000 | computation | Reference Data From Materials Project: {formula:Mn3B7BrO13,spaceGroup:F-43c,id:mp-567153} |
| RD_918623562581_000 | computation | Reference Data From Materials Project: {formula:TlBr,spaceGroup:Pm-3m,id:mp-22875} |
| RD_918644206251_000 | computation | Reference Data From Materials Project: {formula:SmBi2BrO4,spaceGroup:P4/mmm,id:mp-550111} |
| RD_919824145393_000 | computation | Reference Data From Materials Project: {formula:CuMo3Br7,spaceGroup:Pn3,id:mp-571184} |
| RD_920207353827_000 | computation | Reference Data From Materials Project: {formula:NaH4BrO2,spaceGroup:P2_1/c,id:mp-23674} |
| RD_920239192052_000 | computation | Reference Data From Materials Project: {formula:K3B6BrO10,spaceGroup:R3m,id:mp-23612} |
| RD_920268062838_000 | computation | Reference Data From Materials Project: {formula:Cu3B7BrO13,spaceGroup:F-43c,id:mp-554590} |
| RD_920276302596_000 | computation | Reference Data From Materials Project: {formula:CoBr2,spaceGroup:P-3m1,id:mp-30033} |
| RD_920353050641_000 | computation | Reference Data From Materials Project: {formula:UBrN,spaceGroup:P4/nmm,id:mp-27762} |
| RD_921417932195_000 | computation | Reference Data From Materials Project: {formula:ReC5BrO5,spaceGroup:Pcmn,id:mp-620054} |
| RD_921985641468_000 | computation | Reference Data From Materials Project: {formula:Sb2BrF15,spaceGroup:P2_1/c,id:mp-30213} |
| RD_923014917008_000 | computation | Reference Data From Materials Project: {formula:PWC5Br3O5,spaceGroup:P2_1/c,id:mp-683598} |
| RD_923331736829_000 | computation | Reference Data From Materials Project: {formula:Tb5Br8,spaceGroup:C2/m,id:mp-31007} |
| RD_923719923617_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi2Br9,spaceGroup:C2/c,id:mp-680674} |
| RD_923812136214_000 | computation | Reference Data From Materials Project: {formula:Eu2LiCBr3N2,spaceGroup:Fd-3m,id:mp-568863} |
| RD_924386954923_000 | computation | Reference Data From Materials Project: {formula:Cs2Xe(BrF7)4,spaceGroup:Pnma,id:mp-581165} |
| RD_924718071070_000 | computation | Reference Data From Materials Project: {formula:BBr,spaceGroup:P1,id:mp-685043} |
| RD_926637627173_000 | computation | Reference Data From Materials Project: {formula:Br3N,spaceGroup:Fm-3m,id:mp-36891} |
| RD_926650302718_000 | computation | Reference Data From Materials Project: {formula:CrH9(BrN)3,spaceGroup:P-1,id:mp-866468} |
| RD_927024880828_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P2_1,id:mp-625616} |
| RD_927721628785_000 | computation | Reference Data From Materials Project: {formula:UTe4Br5,spaceGroup:P-1,id:mp-542131} |
| RD_928193185922_000 | computation | Reference Data From Materials Project: {formula:H5BrO2,spaceGroup:P1,id:mp-625578} |
| RD_928218928168_000 | computation | Reference Data From Materials Project: {formula:C(Se2Br)2,spaceGroup:Pc2_1n,id:mp-28131} |
| RD_928790616523_000 | computation | Reference Data From Materials Project: {formula:SrH2Br2O,spaceGroup:Pnma,id:mp-643356} |
| RD_929104503559_000 | computation | Reference Data From Materials Project: {formula:La5C2Br9,spaceGroup:Pmnb,id:mp-29070} |
| RD_929761069263_000 | computation | Reference Data From Materials Project: {formula:WC4(BrO2)2,spaceGroup:C2/m,id:mp-650526} |
| RD_930955743403_000 | computation | Reference Data From Materials Project: {formula:MgInBr3,spaceGroup:Pmnb,id:mp-29483} |
| RD_931340429735_000 | computation | BrCs in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_932697467552_000 | computation | Reference Data From Materials Project: {formula:Ta2Te4Br10O,spaceGroup:P-1,id:mp-560333} |
| RD_933009135734_000 | computation | Reference Data From Materials Project: {formula:Cs4PbBr6,spaceGroup:R-3c,id:mp-23436} |
| RD_933760890823_000 | computation | Reference Data From Materials Project: {formula:RuC3Br2O3,spaceGroup:C2/m,id:mp-649950} |
| RD_933936072828_000 | computation | Reference Data From Materials Project: {formula:NaBr,spaceGroup:Fm-3m,id:mp-22916} |
| RD_934504169614_000 | computation | Reference Data From Materials Project: {formula:CoH8(BrO2)2,spaceGroup:P2_1/c,id:mp-25494} |
| RD_934865547189_000 | computation | BrK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_935149632208_000 | computation | Reference Data From Materials Project: {formula:Bi34Ir3Br37,spaceGroup:P1,id:mp-680086} |
| RD_935489616007_000 | computation | Reference Data From Materials Project: {formula:Ba5Ru2Br2O9,spaceGroup:P6_3/mmc,id:mp-558725} |
| RD_936036343509_000 | computation | Reference Data From Materials Project: {formula:Tl4HgBr6,spaceGroup:P4/mnc,id:mp-27293} |
| RD_936289408360_000 | computation | Reference Data From Materials Project: {formula:Nb6Cd(Br8O9)2,spaceGroup:Fd-3m,id:mp-868020} |
| RD_936496896021_000 | computation | Reference Data From Materials Project: {formula:Ce3GaBr3,spaceGroup:Pm-3m,id:mp-569898} |
| RD_936674601934_000 | computation | Reference Data From Materials Project: {formula:Nb3Se10Br3,spaceGroup:P2_1/m,id:mp-567731} |
| RD_937935649296_000 | computation | Reference Data From Materials Project: {formula:UBr4,spaceGroup:C2/m,id:mp-27153} |
| RD_938372076311_000 | computation | Reference Data From Materials Project: {formula:CsAgBr2,spaceGroup:Ccmm,id:mp-23454} |
| RD_938435896296_000 | computation | Reference Data From Materials Project: {formula:GeBr2,spaceGroup:P2_1/c,id:mp-541610} |
| RD_938449302148_000 | computation | Reference Data From Materials Project: {formula:HgH16(Br3N2)2,spaceGroup:Pnnm,id:mp-604304} |
| RD_939296369501_000 | computation | Reference Data From Materials Project: {formula:SrHBr,spaceGroup:P4/nmm,id:mp-24423} |
| RD_939581520521_000 | computation | Reference Data From Materials Project: {formula:Cs2UBr6,spaceGroup:Fm-3m,id:mp-540735} |
| RD_939953820431_000 | computation | Reference Data From Materials Project: {formula:Rb2TeBr6,spaceGroup:Fm-3m,id:mp-23383} |
| RD_940180377160_000 | computation | Reference Data From Materials Project: {formula:La3Ge3Br2,spaceGroup:C2/m,id:mp-672231} |
| RD_940644616586_000 | computation | Reference Data From Materials Project: {formula:CsBr,spaceGroup:Fm-3m,id:mp-571222} |
| RD_940710903879_000 | computation | Reference Data From Materials Project: {formula:Pr5C2Br9,spaceGroup:P2_1/c,id:mp-29416} |
| RD_941422983049_000 | computation | Reference Data From Materials Project: {formula:KPb2Br5,spaceGroup:P2_1/c,id:mp-31508} |
| RD_941509701975_000 | computation | Reference Data From Materials Project: {formula:CsCuBr3,spaceGroup:C222_1,id:mp-27336} |
| RD_941814149013_000 | computation | Reference Data From Materials Project: {formula:K2PtBr6,spaceGroup:Fm-3m,id:mp-27691} |
| RD_942093475148_000 | computation | Reference Data From Materials Project: {formula:VBr3,spaceGroup:P6_3/mmc,id:mp-865473} |
| RD_943174119578_000 | computation | Reference Data From Materials Project: {formula:MoSBr,spaceGroup:F-43m,id:mp-554769} |
| RD_944729205336_000 | computation | Reference Data From Materials Project: {formula:CrHg6As4Br7,spaceGroup:Pa3,id:mp-567329} |
| RD_945372918036_000 | computation | Reference Data From Materials Project: {formula:Ti4S8Br6O,spaceGroup:P2_1/c,id:mp-556341} |
| RD_946603225381_000 | computation | BrLi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_946827143019_000 | computation | Reference Data From Materials Project: {formula:Mo2SBr2,spaceGroup:Ccmm,id:mp-28037} |
| RD_947275053684_000 | computation | Reference Data From Materials Project: {formula:W2C7Br4O7,spaceGroup:Pmcn,id:mp-650538} |
| RD_947678514633_000 | computation | Reference Data From Materials Project: {formula:K2PtBr6,spaceGroup:Fm-3m,id:mp-27691} |
| RD_948960813390_000 | computation | Reference Data From Materials Project: {formula:TaBi4BrO8,spaceGroup:Pbcn,id:mp-554207} |
| RD_949226705599_000 | computation | Reference Data From Materials Project: {formula:TmBi2BrO4,spaceGroup:P4/mmm,id:mp-546350} |
| RD_949414061939_000 | computation | Reference Data From Materials Project: {formula:LiGaBr3,spaceGroup:P2_1/m,id:mp-28327} |
| RD_949456128390_000 | computation | Reference Data From Materials Project: {formula:H4BrN,spaceGroup:P-43m,id:mp-36248} |
| RD_950125069547_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu(BrO)2,spaceGroup:I4/mmm,id:mp-546898} |
| RD_950516376745_000 | computation | Reference Data From Materials Project: {formula:AsSeBr,spaceGroup:F-43m,id:mp-631257} |
| RD_950592406344_000 | computation | Reference Data From Materials Project: {formula:Sr(BrO3)2,spaceGroup:Cc,id:mp-504910} |
| RD_950763943344_000 | computation | Reference Data From Materials Project: {formula:Li10BrN3,spaceGroup:P-6m2,id:mp-28989} |
| RD_951357854885_000 | computation | Reference Data From Materials Project: {formula:SnHg2(SBr)2,spaceGroup:P2_1/c,id:mp-622273} |
| RD_951728766825_000 | computation | Reference Data From Materials Project: {formula:SnHg6(As2Br3)2,spaceGroup:P2_13,id:mp-567185} |
| RD_953986650543_000 | computation | Reference Data From Materials Project: {formula:Ag2BBr,spaceGroup:Fm-3m,id:mp-631581} |
| RD_954163845502_000 | computation | Reference Data From Materials Project: {formula:Hg3(SBr)2,spaceGroup:C2/m,id:mp-29096} |
| RD_954938150158_000 | computation | Reference Data From Materials Project: {formula:MgH20C4Br2(N4O3)2,spaceGroup:P2_1/c,id:mp-703426} |
| RD_955928542418_000 | computation | Reference Data From Materials Project: {formula:NaW2(Br3O)2,spaceGroup:C2/m,id:mp-557030} |
| RD_956075548770_000 | computation | Reference Data From Materials Project: {formula:Hg3AsBrO4,spaceGroup:P2_13,id:mp-558945} |
| RD_956376068265_000 | computation | Reference Data From Materials Project: {formula:HfBr3,spaceGroup:P6_3/mmc,id:mp-864915} |
| RD_956915696178_000 | computation | Reference Data From Materials Project: {formula:CaHgH16(BrO2)4,spaceGroup:Cmce,id:mp-722766} |
| RD_957457103819_000 | computation | Reference Data From Materials Project: {formula:EuIBr,spaceGroup:Pmnb,id:mp-31361} |
| RD_958575561628_000 | computation | Reference Data From Materials Project: {formula:Bi24Br10O31,spaceGroup:P1,id:mp-766249} |
| RD_958831163287_000 | computation | Reference Data From Materials Project: {formula:La5Sn3Br,spaceGroup:P6_3/mcm,id:mp-569350} |
| RD_958910013461_000 | computation | Reference Data From Materials Project: {formula:H5BrO2,spaceGroup:P2_1/c,id:mp-28014} |
| RD_960478576640_000 | computation | Reference Data From Materials Project: {formula:CsReBr4,spaceGroup:Pbca,id:mp-27783} |
| RD_960522170515_000 | computation | Reference Data From Materials Project: {formula:KMnBr3,spaceGroup:Pmnb,id:mp-29636} |
| RD_960527775451_000 | computation | Reference Data From Materials Project: {formula:RbNiBr3,spaceGroup:P6_3/mmc,id:mp-27409} |
| RD_960991954416_000 | computation | Reference Data From Materials Project: {formula:EuCsBr3,spaceGroup:Pbnm,id:mp-638685} |
| RD_962186083635_000 | computation | Reference Data From Materials Project: {formula:Na4Br2O,spaceGroup:I4/mmm,id:mp-28599} |
| RD_963124079505_000 | computation | Reference Data From Materials Project: {formula:LaBr3,spaceGroup:P6_3/m,id:mp-23263} |
| RD_964763400321_000 | computation | Reference Data From Materials Project: {formula:AuBr3,spaceGroup:P2_1/c,id:mp-27213} |
| RD_965032574016_000 | computation | Reference Data From Materials Project: {formula:ScH3Br3N,spaceGroup:P-1,id:mp-24215} |
| RD_965404253334_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_965479494882_000 | computation | Reference Data From Materials Project: {formula:Ba3CuP2Br3O7,spaceGroup:P1,id:mp-703291} |
| RD_966166528582_000 | computation | Reference Data From Materials Project: {formula:Rb2SbBr6,spaceGroup:I4_1/a,id:mp-568477} |
| RD_966338613647_000 | computation | Reference Data From Materials Project: {formula:Cs2NpBr6,spaceGroup:Fm-3m,id:mp-647426} |
| RD_966627591348_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3BrO12,spaceGroup:P-43n,id:mp-23659} |
| RD_967287091622_000 | computation | Reference Data From Materials Project: {formula:Bi7RhBr8,spaceGroup:P2_1/c,id:mp-29516} |
| RD_968536733621_000 | computation | Reference Data From Materials Project: {formula:Cs2MnV2(BrO3)2,spaceGroup:Cmm2,id:mp-639397} |
| RD_970570713228_000 | computation | Reference Data From Materials Project: {formula:H5BrO2,spaceGroup:P1,id:mp-625572} |
| RD_970721119598_000 | computation | Reference Data From Materials Project: {formula:Nd3Si2S8Br,spaceGroup:C2/c,id:mp-559237} |
| RD_971233145639_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2BrO6,spaceGroup:Fd-3m,id:mp-646116} |
| RD_971988054159_000 | computation | Reference Data From Materials Project: {formula:Rb2WBr6,spaceGroup:Fm-3m,id:mp-29481} |
| RD_972060701828_000 | computation | Reference Data From Materials Project: {formula:RuBr3,spaceGroup:Pmnm,id:mp-23294} |
| RD_972517023042_000 | computation | Reference Data From Materials Project: {formula:CsCdBr3,spaceGroup:Pm-3m,id:mp-570231} |
| RD_973289606102_000 | computation | Reference Data From Materials Project: {formula:H6C2SBr2,spaceGroup:P2_1/c,id:mp-867563} |
| RD_974312110695_000 | computation | Reference Data From Materials Project: {formula:Sr2CuBrO2,spaceGroup:R-3m,id:mp-552537} |
| RD_974989780928_000 | computation | Reference Data From Materials Project: {formula:K3BrO,spaceGroup:Pm-3m,id:mp-28166} |
| RD_975476500573_000 | computation | Reference Data From Materials Project: {formula:RbBr,spaceGroup:Fm-3m,id:mp-22867} |
| RD_975644463495_000 | computation | Reference Data From Materials Project: {formula:K2ZnBr4,spaceGroup:P2_1,id:mp-23535} |
| RD_976049366342_000 | computation | Reference Data From Materials Project: {formula:YCBr,spaceGroup:C2/m,id:mp-643367} |
| RD_976299618922_000 | computation | Reference Data From Materials Project: {formula:Bi3BrO4,spaceGroup:Pbnn,id:mp-29447} |
| RD_977393249994_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:P6_3/mmc,id:mp-23227} |
| RD_977866579414_000 | computation | Reference Data From Materials Project: {formula:H9C3S2BrN2,spaceGroup:P-1,id:mp-559836} |
| RD_977965994295_000 | computation | Reference Data From Materials Project: {formula:Cs2NpBr6,spaceGroup:Fm-3m,id:mp-647426} |
| RD_978002241318_000 | computation | Reference Data From Materials Project: {formula:Rb2SnBr6,spaceGroup:Fm-3m,id:mp-569028} |
| RD_979145274527_000 | computation | Reference Data From Materials Project: {formula:CdH12C4Br3N,spaceGroup:P6_1,id:mp-567467} |
| RD_980273387519_000 | computation | Reference Data From Materials Project: {formula:Co3SnC12BrO12,spaceGroup:P6_3,id:mp-705298} |
| RD_980476480961_000 | computation | Reference Data From Materials Project: {formula:Rb6Br4O,spaceGroup:R-3c,id:mp-30005} |
| RD_980963622337_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:P2_1,id:mp-768373} |
| RD_982674723059_000 | computation | Reference Data From Materials Project: {formula:Cd4P2Br3,spaceGroup:Pa3,id:mp-28914} |
| RD_982831181324_000 | computation | Reference Data From Materials Project: {formula:RbGeBr3,spaceGroup:Pbn2_1,id:mp-28558} |
| RD_984215047262_000 | computation | Reference Data From Materials Project: {formula:KInBr3,spaceGroup:P-3,id:mp-28529} |
| RD_986252736145_000 | computation | Reference Data From Materials Project: {formula:Pb9(Br5O2)2,spaceGroup:P4/n,id:mp-28041} |
| RD_986650452782_000 | computation | Reference Data From Materials Project: {formula:HgH4C4(Br2N)2,spaceGroup:P2_1/c,id:mp-709400} |
| RD_986975027639_000 | computation | Reference Data From Materials Project: {formula:LiH6BrO7,spaceGroup:P6_3mc,id:mp-23985} |
| RD_988085982436_000 | computation | Reference Data From Materials Project: {formula:Ge19(PBr)4,spaceGroup:P-43n,id:mp-27625} |
| RD_988163575745_000 | computation | Reference Data From Materials Project: {formula:CsW3Br3Cl4,spaceGroup:P31c,id:mp-582076} |
| RD_989486527393_000 | computation | Reference Data From Materials Project: {formula:CsPbBr3,spaceGroup:Pmnb,id:mp-567681} |
| RD_989486675540_000 | computation | Reference Data From Materials Project: {formula:Bi8SbAuBr9,spaceGroup:P2_1/c,id:mp-573727} |
| RD_989928094355_000 | computation | Reference Data From Materials Project: {formula:K3B12H12Br,spaceGroup:R-3m,id:mp-510549} |
| RD_991158621796_000 | computation | Reference Data From Materials Project: {formula:Te2PdBr6,spaceGroup:P2_1/c,id:mp-569830} |
| RD_991666402655_000 | computation | Reference Data From Materials Project: {formula:SnH16C4(Br3N)2,spaceGroup:Pmnn,id:mp-570137} |
| RD_991766821141_000 | computation | Reference Data From Materials Project: {formula:CdH16C4(Br2N)2,spaceGroup:P2_1/c,id:mp-569847} |
| RD_992083801667_000 | computation | Reference Data From Materials Project: {formula:CsNb3SBr7,spaceGroup:P2_1/c,id:mp-573274} |
| RD_992744966205_000 | computation | Reference Data From Materials Project: {formula:Ta(TeBr3)2,spaceGroup:P-1,id:mp-29427} |
| RD_993744429804_000 | computation | Reference Data From Materials Project: {formula:Mn15(Br3O10)2,spaceGroup:Fm-3m,id:mp-505018} |
| RD_994771574174_000 | computation | Reference Data From Materials Project: {formula:CaHBr,spaceGroup:P4/nmm,id:mp-24422} |
| RD_995053808349_000 | computation | Reference Data From Materials Project: {formula:Ag3(Bi2Br3)7,spaceGroup:Pm,id:mp-685586} |
| RD_995722703088_000 | computation | Reference Data From Materials Project: {formula:KGaBr4,spaceGroup:R3c,id:mp-28680} |
| RD_997523744674_000 | computation | Reference Data From Materials Project: {formula:CsBrO3,spaceGroup:R3m,id:mp-28873} |
| RD_998032283291_000 | computation | Reference Data From Materials Project: {formula:ReH8(Br3N)2,spaceGroup:Fm-3m,id:mp-505791} |
| RD_998319413652_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_999459000641_000 | computation | Reference Data From Materials Project: {formula:AlBr4,spaceGroup:Fm-3c,id:mp-39008} |
| Reference Data | Data Method | Description |
|---|---|---|
| RD_000139274786_000 | computation | Reference Data From Materials Project: {formula:Dy3AlC,spaceGroup:Pm-3m,id:mp-29676} |
| RD_000218151475_000 | computation | Reference Data From Materials Project: {formula:Mg2B24C,spaceGroup:P-4n2,id:mp-568556} |
| RD_000422691697_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_000518519924_000 | computation | Reference Data From Materials Project: {formula:Dy2C,spaceGroup:R-3m,id:mp-12574} |
| RD_000604020639_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P-1,id:mp-773414} |
| RD_000614474660_000 | computation | Reference Data From Materials Project: {formula:Li2VPCO7,spaceGroup:P2_1/m,id:mp-25639} |
| RD_000687649242_000 | computation | CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_000710709260_000 | computation | Reference Data From Materials Project: {formula:H2CO2,spaceGroup:Pna2_1,id:mp-625104} |
| RD_000755028626_000 | computation | Reference Data From Materials Project: {formula:YB2Rh2C,spaceGroup:I4/mmm,id:mp-12737} |
| RD_001097906703_000 | computation | Reference Data From Materials Project: {formula:AlCo3C,spaceGroup:Pm-3m,id:mp-10037} |
| RD_001426689225_000 | computation | Reference Data From Materials Project: {formula:Na3NiPCO7,spaceGroup:P2_1,id:mp-773241} |
| RD_001595162200_000 | computation | Reference Data From Materials Project: {formula:B3H52C16(NO)12,spaceGroup:Cmm2,id:mp-699412} |
| RD_001662117136_000 | computation | Reference Data From Materials Project: {formula:Zr4(AlC2)3,spaceGroup:P6_3/mmc,id:mp-569326} |
| RD_001896034724_000 | computation | Reference Data From Materials Project: {formula:Ce3InC,spaceGroup:Pm-3m,id:mp-20992} |
| RD_001903512260_000 | computation | Reference Data From Materials Project: {formula:UH12C2S2N6O13,spaceGroup:C2/c,id:mp-722353} |
| RD_001950720834_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1/c,id:mp-767878} |
| RD_001978645138_000 | computation | Reference Data From Materials Project: {formula:H12C4S3(N3Cl2)2,spaceGroup:P1,id:mp-677337} |
| RD_001999387817_000 | computation | Reference Data From Materials Project: {formula:FeH9C3N7O2,spaceGroup:P2_1/c,id:mp-542702} |
| RD_002168795560_000 | computation | Reference Data From Materials Project: {formula:Ca4CN4,spaceGroup:Pmnb,id:mp-5251} |
| RD_002255054595_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_002355740123_000 | computation | Reference Data From Materials Project: {formula:ZnH8C2N4(ClO)2,spaceGroup:P-1,id:mp-24664} |
| RD_002454243195_000 | computation | Reference Data From Materials Project: {formula:H8C2NCl,spaceGroup:P2_1/m,id:mp-570388} |
| RD_002910797759_000 | computation | Reference Data From Materials Project: {formula:Mn4C15S4O15,spaceGroup:P2_1/c,id:mp-704101} |
| RD_003195876352_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-769459} |
| RD_003282360004_000 | computation | Reference Data From Materials Project: {formula:MoP4C5S3O5,spaceGroup:P2_1/c,id:mp-643086} |
| RD_003331353944_000 | computation | Reference Data From Materials Project: {formula:C2IO,spaceGroup:P4_32_12,id:mp-652200} |
| RD_003520649587_000 | computation | Reference Data From Materials Project: {formula:Li6V2C4SO16,spaceGroup:Fd3,id:mp-777141} |
| RD_003685631634_000 | computation | Reference Data From Materials Project: {formula:PrB2Rh2C,spaceGroup:I4/mmm,id:mp-568924} |
| RD_003828059942_000 | computation | Reference Data From Materials Project: {formula:SrCuH4(CO2)4,spaceGroup:P2/c,id:mp-600520} |
| RD_003834488667_000 | computation | Reference Data From Materials Project: {formula:Na2CrAsCO7,spaceGroup:P2_1/m,id:mp-771511} |
| RD_003887982984_000 | computation | Reference Data From Materials Project: {formula:B4C,spaceGroup:R-3m,id:mp-696746} |
| RD_004183222229_000 | computation | Reference Data From Materials Project: {formula:CSe2S2N2(OF)3,spaceGroup:P2_1/c,id:mp-555329} |
| RD_004185803441_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6/mmm,id:mp-568806} |
| RD_004439537909_000 | computation | Reference Data From Materials Project: {formula:H9CSO7F3,spaceGroup:P2_1/c,id:mp-720860} |
| RD_004497902485_000 | computation | Reference Data From Materials Project: {formula:Sr2CoCO3F5,spaceGroup:P2_1/c,id:mp-775735} |
| RD_004918467874_000 | computation | Reference Data From Materials Project: {formula:V8C7,spaceGroup:P4_332,id:mp-542730} |
| RD_004976191961_000 | computation | Reference Data From Materials Project: {formula:PbCN2,spaceGroup:Pmnb,id:mp-19727} |
| RD_005022550115_000 | computation | Reference Data From Materials Project: {formula:Na2SiBiCO7,spaceGroup:P2_1/m,id:mp-771168} |
| RD_005089908206_000 | computation | Reference Data From Materials Project: {formula:NiCN2,spaceGroup:P6_3/mmc,id:mp-567262} |
| RD_005156380613_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P2_1,id:mp-556527} |
| RD_005226647375_000 | computation | Reference Data From Materials Project: {formula:Y7C3I6O,spaceGroup:Pmcm,id:mp-554027} |
| RD_005527365869_000 | computation | Reference Data From Materials Project: {formula:Rb2Hg(CN)4,spaceGroup:R-3c,id:mp-619486} |
| RD_005637358361_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-672229} |
| RD_005731400743_000 | computation | Reference Data From Materials Project: {formula:Lu2CCl2,spaceGroup:R-3m,id:mp-573376} |
| RD_005967287148_000 | computation | Reference Data From Materials Project: {formula:SrH6C4O7,spaceGroup:C2/c,id:mp-690824} |
| RD_006264497588_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_006507517002_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-769972} |
| RD_006852375659_000 | computation | Reference Data From Materials Project: {formula:UTl4C3O11,spaceGroup:C2/c,id:mp-18136} |
| RD_006858470875_000 | computation | Reference Data From Materials Project: {formula:HoB2C,spaceGroup:P4_2/mbc,id:mp-15603} |
| RD_006972926714_000 | computation | Reference Data From Materials Project: {formula:H4CSN2,spaceGroup:Pbnm,id:mp-23930} |
| RD_007041448181_000 | computation | Reference Data From Materials Project: {formula:TaH20C6N3Cl4,spaceGroup:P2_1/c,id:mp-571507} |
| RD_007520991798_000 | computation | Reference Data From Materials Project: {formula:KSrCO3F,spaceGroup:P-6m2,id:mp-865427} |
| RD_007928370729_000 | computation | Reference Data From Materials Project: {formula:TiH8C4NO10,spaceGroup:P6_422,id:mp-557562} |
| RD_008189414580_000 | computation | Reference Data From Materials Project: {formula:Os3C10(BrO5)2,spaceGroup:Cc,id:mp-680415} |
| RD_008801756228_000 | computation | Reference Data From Materials Project: {formula:BaCN2,spaceGroup:R-3c,id:mp-28898} |
| RD_009511465618_000 | computation | Reference Data From Materials Project: {formula:K3CO3F,spaceGroup:R-3c,id:mp-8773} |
| RD_009823710961_000 | computation | Reference Data From Materials Project: {formula:ThRu3C,spaceGroup:Pm-3m,id:mp-22394} |
| RD_009899871131_000 | computation | Reference Data From Materials Project: {formula:Dy5C2I9,spaceGroup:P2_1/c,id:mp-570607} |
| RD_010015961914_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_010086093825_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568735} |
| RD_011212966275_000 | computation | Reference Data From Materials Project: {formula:Li6CrNiP2(CO7)2,spaceGroup:Pm,id:mp-767290} |
| RD_011369613727_000 | computation | CMn in AFLOW crystal prototype A2B5_mC28_15_f_e2f (B2Pd5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_011647789488_000 | computation | Reference Data From Materials Project: {formula:Fe2C8SO10,spaceGroup:P2_1/c,id:mp-647840} |
| RD_011686662620_000 | computation | Reference Data From Materials Project: {formula:Mn7C3,spaceGroup:Pnma,id:mp-21256} |
| RD_011720632072_000 | computation | Reference Data From Materials Project: {formula:SiP3H29C10BrN,spaceGroup:P2_1/c,id:mp-24830} |
| RD_011856640509_000 | computation | Reference Data From Materials Project: {formula:Y2Si4CN6,spaceGroup:P2_1/c,id:mp-6353} |
| RD_011894428717_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P-1,id:mp-769944} |
| RD_011942366296_000 | computation | Reference Data From Materials Project: {formula:NiCO3,spaceGroup:R-3c,id:mp-19147} |
| RD_011956581748_000 | computation | C in AFLOW crystal prototype A_hR4_166_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': 0} |
| RD_012019809411_000 | computation | Reference Data From Materials Project: {formula:La3C2I3,spaceGroup:C222_1,id:mp-569686} |
| RD_012134677096_000 | computation | Reference Data From Materials Project: {formula:Nb4Ni2C,spaceGroup:Fd-3m,id:mp-864841} |
| RD_012213834672_000 | computation | Reference Data From Materials Project: {formula:Ho2CF2,spaceGroup:P-3m1,id:mp-9006} |
| RD_012233906265_000 | computation | Reference Data From Materials Project: {formula:H4CN2O,spaceGroup:P4_12_12,id:mp-720526} |
| RD_012373279500_000 | computation | Reference Data From Materials Project: {formula:Ho2C,spaceGroup:R-3m,id:mp-1640} |
| RD_012374316604_000 | computation | Reference Data From Materials Project: {formula:RuC,spaceGroup:P-6m2,id:mp-10030} |
| RD_012408541930_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769536} |
| RD_012471489659_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-771447} |
| RD_012589880672_000 | computation | CO in AFLOW crystal prototype AB2_tP6_136_a_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_012986897416_000 | computation | Reference Data From Materials Project: {formula:Mg(CN)2,spaceGroup:P4_2nm,id:mp-36940} |
| RD_013027683255_000 | computation | Reference Data From Materials Project: {formula:Ta2C,spaceGroup:P-3m1,id:mp-7088} |
| RD_013375946477_000 | computation | Reference Data From Materials Project: {formula:TmH16C4N11O13,spaceGroup:P-1,id:mp-722318} |
| RD_013568995456_000 | computation | Reference Data From Materials Project: {formula:Li2FeCO5,spaceGroup:Pbam,id:mp-762024} |
| RD_014366798190_000 | computation | Reference Data From Materials Project: {formula:DyCoC2,spaceGroup:C2mm,id:mp-3847} |
| RD_014392205401_000 | computation | Reference Data From Materials Project: {formula:TmRh3C,spaceGroup:Pm-3m,id:mp-10714} |
| RD_014582699106_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:Pm,id:mp-770147} |
| RD_014632781584_000 | computation | Reference Data From Materials Project: {formula:NaAlH2CO5,spaceGroup:Imcm,id:mp-644506} |
| RD_015220203034_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P1,id:mp-767912} |
| RD_015495112211_000 | computation | Reference Data From Materials Project: {formula:Sr16Cu8BC7O40,spaceGroup:P1,id:mp-686590} |
| RD_015506642635_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:Fd2d,id:mp-776697} |
| RD_016092073765_000 | computation | Reference Data From Materials Project: {formula:HC5N3(OF4)2,spaceGroup:P2_1/c,id:mp-707177} |
| RD_016173731634_000 | computation | Reference Data From Materials Project: {formula:KBC4NF9,spaceGroup:Pbnm,id:mp-559648} |
| RD_017148104530_000 | computation | Reference Data From Materials Project: {formula:H10C3IN,spaceGroup:P2_1/m,id:mp-567221} |
| RD_017557744742_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_018150855564_000 | computation | Reference Data From Materials Project: {formula:Er5C2Br9,spaceGroup:P2_1/c,id:mp-29401} |
| RD_018151792532_000 | computation | Reference Data From Materials Project: {formula:U6Co12Ge4C,spaceGroup:Im-3m,id:mp-865440} |
| RD_018901508434_000 | computation | Reference Data From Materials Project: {formula:PrNiC2,spaceGroup:C2mm,id:mp-9312} |
| RD_018988576926_000 | computation | Reference Data From Materials Project: {formula:Na2CoCSO7,spaceGroup:P2_1/m,id:mp-773380} |
| RD_019029708390_000 | computation | Reference Data From Materials Project: {formula:CaCO3,spaceGroup:P2_1/c,id:mp-556235} |
| RD_019224998286_000 | computation | BC in AFLOW crystal prototype AB7_hP8_156_b_4ab2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_019285699153_000 | computation | Reference Data From Materials Project: {formula:C(ClF)2,spaceGroup:F2dd,id:mp-22966} |
| RD_019506708754_000 | computation | Reference Data From Materials Project: {formula:YCoC2,spaceGroup:C2mm,id:mp-4248} |
| RD_019592293377_000 | computation | Reference Data From Materials Project: {formula:Na3PH12CO11,spaceGroup:P2_1/c,id:mp-774757} |
| RD_020066570845_000 | computation | Reference Data From Materials Project: {formula:H12C3NF3,spaceGroup:Pcmn,id:mp-554928} |
| RD_020067741014_000 | computation | Reference Data From Materials Project: {formula:Co3C10O9,spaceGroup:P3_121,id:mp-647768} |
| RD_020405762737_000 | computation | Reference Data From Materials Project: {formula:LiMnCSO7,spaceGroup:P2_1,id:mp-780035} |
| RD_020531358813_000 | computation | Reference Data From Materials Project: {formula:CaMg3(CO3)4,spaceGroup:R32,id:mp-6524} |
| RD_020898201171_000 | computation | Reference Data From Materials Project: {formula:NaLiCO3,spaceGroup:P-6,id:mp-557375} |
| RD_021070315625_000 | computation | Reference Data From Materials Project: {formula:RuC4(O2F3)2,spaceGroup:P-1,id:mp-542700} |
| RD_021089133465_000 | computation | Reference Data From Materials Project: {formula:FeH6(CO3)2,spaceGroup:P2_1/c,id:mp-542787} |
| RD_021432867203_000 | computation | Reference Data From Materials Project: {formula:Zn(C2N3)2,spaceGroup:Pmnb,id:mp-624249} |
| RD_021435206961_000 | computation | Reference Data From Materials Project: {formula:Na4V2C4SO16,spaceGroup:Fddd,id:mp-850995} |
| RD_021618341975_000 | computation | Reference Data From Materials Project: {formula:Ce3CCl5,spaceGroup:C2/c,id:mp-580802} |
| RD_021669020159_000 | computation | Reference Data From Materials Project: {formula:BaNa3PCO7,spaceGroup:P2_1/m,id:mp-767530} |
| RD_021760218971_000 | computation | Reference Data From Materials Project: {formula:UC2,spaceGroup:I4/mmm,id:mp-2486} |
| RD_021885723637_000 | computation | Reference Data From Materials Project: {formula:SbRu2C6Cl7O6,spaceGroup:P2_1/c,id:mp-662588} |
| RD_021960539126_000 | computation | Reference Data From Materials Project: {formula:Li2CoCO4,spaceGroup:P2_1/c,id:mp-763280} |
| RD_022115224981_000 | computation | Reference Data From Materials Project: {formula:Li2LuPCO7,spaceGroup:P2_1/m,id:mp-755876} |
| RD_022192059961_000 | computation | Reference Data From Materials Project: {formula:Ca7Si6H4CO23,spaceGroup:Cm,id:mp-733443} |
| RD_022264251047_000 | computation | Reference Data From Materials Project: {formula:TmH3(CO2)3,spaceGroup:R3m,id:mp-642999} |
| RD_022420330958_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-769492} |
| RD_022466039179_000 | computation | Reference Data From Materials Project: {formula:H7WC7NO5,spaceGroup:P2_1/c,id:mp-601614} |
| RD_022830954893_000 | computation | Reference Data From Materials Project: {formula:BaCaCO3,spaceGroup:P6_3mc,id:mp-696695} |
| RD_022839403129_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_023213453019_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P-1,id:mp-770157} |
| RD_023630124574_000 | computation | Reference Data From Materials Project: {formula:KH6C2S2NO4,spaceGroup:P2_1/c,id:mp-24179} |
| RD_023698572644_000 | computation | Reference Data From Materials Project: {formula:Na3CoPCO7,spaceGroup:P2_1,id:mp-771558} |
| RD_024179179930_000 | computation | Reference Data From Materials Project: {formula:Na3SnPCO7,spaceGroup:P2_1/m,id:mp-757172} |
| RD_024729556920_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:P2_1,id:mp-764978} |
| RD_024947993116_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_025488137741_000 | computation | Reference Data From Materials Project: {formula:K3HRhC5N5O,spaceGroup:P-1,id:mp-697108} |
| RD_025670127505_000 | computation | Reference Data From Materials Project: {formula:KSiPCO7,spaceGroup:P2_1,id:mp-772843} |
| RD_026350677357_000 | computation | Reference Data From Materials Project: {formula:Hg2H10C3NCl5,spaceGroup:P-1,id:mp-571435} |
| RD_026399513668_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:I-42m,id:mp-549869} |
| RD_026781358200_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:F-43m,id:mp-8062} |
| RD_027266294381_000 | computation | Reference Data From Materials Project: {formula:Yb3GaC,spaceGroup:Pm-3m,id:mp-21206} |
| RD_027269124283_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2C4SO16,spaceGroup:Fd3,id:mp-769261} |
| RD_027316922067_000 | computation | Reference Data From Materials Project: {formula:Li6MnFeP2(CO7)2,spaceGroup:Pm,id:mp-767285} |
| RD_027398460920_000 | computation | Reference Data From Materials Project: {formula:PbCClO2,spaceGroup:C2/m,id:mp-552056} |
| RD_027525009192_000 | computation | Reference Data From Materials Project: {formula:La4C5Cl2,spaceGroup:P-1,id:mp-647035} |
| RD_027779051064_000 | computation | Reference Data From Materials Project: {formula:LiCu3(CO3)3,spaceGroup:Pm,id:mp-758020} |
| RD_028012276477_000 | computation | Reference Data From Materials Project: {formula:NiP2H24(C2O7)2,spaceGroup:P2_1/c,id:mp-566493} |
| RD_028212909104_000 | computation | Reference Data From Materials Project: {formula:Ti3InC,spaceGroup:Pm-3m,id:mp-20325} |
| RD_028478821420_000 | computation | Reference Data From Materials Project: {formula:Cs3KRe6C6(S4N3)2,spaceGroup:Ia3,id:mp-555611} |
| RD_029139174293_000 | computation | Reference Data From Materials Project: {formula:K2MnPCO7,spaceGroup:P2_1/m,id:mp-769604} |
| RD_029242703767_000 | computation | Reference Data From Materials Project: {formula:Li3CoSiCO7,spaceGroup:P2_1/m,id:mp-771415} |
| RD_029563814098_000 | computation | Reference Data From Materials Project: {formula:Na6V2C4SO16,spaceGroup:Fd3,id:mp-853191} |
| RD_029764306034_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:P1,id:mp-770012} |
| RD_029802444337_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:R-3c,id:mp-674478} |
| RD_029843807100_000 | computation | Reference Data From Materials Project: {formula:La2C3,spaceGroup:I-43d,id:mp-1184} |
| RD_030369242061_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_030505023326_000 | computation | Reference Data From Materials Project: {formula:CdPd(CN)6,spaceGroup:Fm-3m,id:mp-606650} |
| RD_030858622122_000 | computation | Reference Data From Materials Project: {formula:CdH8C4(S2N3)2,spaceGroup:P-1,id:mp-24307} |
| RD_031072400986_000 | computation | Reference Data From Materials Project: {formula:AgH12C6N5O3,spaceGroup:P2_1cn,id:mp-560619} |
| RD_031084165843_000 | computation | Reference Data From Materials Project: {formula:Al3H36C12N3F4,spaceGroup:Cmm2,id:mp-686547} |
| RD_031110644030_000 | computation | Reference Data From Materials Project: {formula:Na2NiPCO7,spaceGroup:P1,id:mp-775744} |
| RD_031298306960_000 | computation | Reference Data From Materials Project: {formula:Li2CO3,spaceGroup:P6_3/mcm,id:mp-556777} |
| RD_031509018411_000 | computation | Reference Data From Materials Project: {formula:ThC2,spaceGroup:C2/c,id:mp-7224} |
| RD_031512397964_000 | computation | Reference Data From Materials Project: {formula:Os4C12SO12,spaceGroup:P1,id:mp-667495} |
| RD_031710324756_000 | computation | Reference Data From Materials Project: {formula:NaH4CSNO2,spaceGroup:C2/c,id:mp-721712} |
| RD_031735155349_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:Pcnb,id:mp-2034} |
| RD_032022400583_000 | computation | Reference Data From Materials Project: {formula:LaC2,spaceGroup:I4/mmm,id:mp-2367} |
| RD_032025521031_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:C2/m,id:mp-917} |
| RD_032040013732_000 | computation | Reference Data From Materials Project: {formula:Al4CN3O,spaceGroup:Ccm2_1,id:mp-10990} |
| RD_032354335946_000 | computation | Reference Data From Materials Project: {formula:K2AlPCO7,spaceGroup:P2_1/m,id:mp-767417} |
| RD_032412926243_000 | computation | Reference Data From Materials Project: {formula:AgH8C7S2O2F7,spaceGroup:P2_1ab,id:mp-605676} |
| RD_032426895674_000 | computation | Reference Data From Materials Project: {formula:Na3CuCSO7,spaceGroup:P2_1/m,id:mp-772726} |
| RD_032518943501_000 | computation | Reference Data From Materials Project: {formula:Mn(CO3)2,spaceGroup:R-3,id:mp-768036} |
| RD_032562237811_000 | computation | Reference Data From Materials Project: {formula:Na2SnCSO7,spaceGroup:P2_1/m,id:mp-768867} |
| RD_033275781561_000 | computation | Reference Data From Materials Project: {formula:Li3VSiCO7,spaceGroup:P2_1/m,id:mp-770088} |
| RD_033335779379_000 | computation | Reference Data From Materials Project: {formula:BaH2(CO2)2,spaceGroup:P2_12_12_1,id:mp-601226} |
| RD_033407315745_000 | computation | Reference Data From Materials Project: {formula:H8C3N2O,spaceGroup:P2_1/c,id:mp-559139} |
| RD_033423615646_000 | computation | Reference Data From Materials Project: {formula:Er2C3,spaceGroup:I-43d,id:mp-9544} |
| RD_033449776809_000 | computation | Reference Data From Materials Project: {formula:Ho3TlC,spaceGroup:Pm-3m,id:mp-20978} |
| RD_033501693237_000 | computation | Reference Data From Materials Project: {formula:K2Pt(CN)4,spaceGroup:Pnaa,id:mp-637196} |
| RD_033566011060_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P1,id:mp-770864} |
| RD_033626294016_000 | computation | Reference Data From Materials Project: {formula:Fe2Co4Ge2(CO)21,spaceGroup:C2/c,id:mp-652793} |
| RD_034230927134_000 | computation | Reference Data From Materials Project: {formula:Fe3C9S2O9,spaceGroup:P-1,id:mp-652326} |
| RD_034719535160_000 | computation | Reference Data From Materials Project: {formula:RuC4(IO2)2,spaceGroup:C2/c,id:mp-672184} |
| RD_034759728695_000 | computation | Reference Data From Materials Project: {formula:Na2SbPCO7,spaceGroup:P2_1/m,id:mp-768144} |
| RD_035264368445_000 | computation | Reference Data From Materials Project: {formula:Nb2CS2,spaceGroup:P-3m1,id:mp-5745} |
| RD_035567362510_000 | computation | Reference Data From Materials Project: {formula:Fe(CO3)2,spaceGroup:R-3,id:mp-769642} |
| RD_035590992793_000 | computation | Reference Data From Materials Project: {formula:NiH44C12(N5O8)2,spaceGroup:P-1,id:mp-746662} |
| RD_035615838120_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P2_1mn,id:mp-769735} |
| RD_035626611737_000 | computation | Reference Data From Materials Project: {formula:CS3NO2F3,spaceGroup:C2/c,id:mp-555016} |
| RD_035654181521_000 | computation | Reference Data From Materials Project: {formula:Cs2FeNi(CN)6,spaceGroup:Fm-3m,id:mp-571284} |
| RD_035836975613_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2C4SO16,spaceGroup:Fd3,id:mp-771387} |
| RD_035904466646_000 | computation | Reference Data From Materials Project: {formula:KAuC2(SN)2,spaceGroup:C2/c,id:mp-641962} |
| RD_036028854320_000 | computation | Reference Data From Materials Project: {formula:Os3C8SO8,spaceGroup:P2_1/c,id:mp-653602} |
| RD_036110299373_000 | computation | Reference Data From Materials Project: {formula:Nb4Ni2C,spaceGroup:Fd-3m,id:mp-864841} |
| RD_036257543719_000 | computation | Reference Data From Materials Project: {formula:NiH8(CO5)2,spaceGroup:P2_1/c,id:mp-772564} |
| RD_036563296409_000 | computation | Reference Data From Materials Project: {formula:Zr6CCl14,spaceGroup:Cmce,id:mp-29357} |
| RD_036906335503_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568619} |
| RD_037212288884_000 | computation | Reference Data From Materials Project: {formula:Na3MnAsCO7,spaceGroup:P2_1/m,id:mp-771476} |
| RD_037275216268_000 | computation | Reference Data From Materials Project: {formula:NiH10C4(SN4)2,spaceGroup:C2/c,id:mp-698358} |
| RD_037422555873_000 | computation | Reference Data From Materials Project: {formula:Na6Mg2C4SO16,spaceGroup:Fd-3m,id:mp-540866} |
| RD_037525253504_000 | computation | Reference Data From Materials Project: {formula:C2N,spaceGroup:Pa3,id:mp-2718} |
| RD_037674038929_000 | computation | Reference Data From Materials Project: {formula:NaH2C2N3O,spaceGroup:P-62c,id:mp-758632} |
| RD_037714830818_000 | computation | Reference Data From Materials Project: {formula:Fe6W6C,spaceGroup:Fd-3m,id:mp-624243} |
| RD_037897879389_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_037926688524_000 | computation | Reference Data From Materials Project: {formula:LiCuC2O5,spaceGroup:C2/c,id:mp-757669} |
| RD_038114392226_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Cmmm,id:mp-568410} |
| RD_038439780700_000 | computation | Reference Data From Materials Project: {formula:NaLiMnPCO7,spaceGroup:P2_1,id:mp-763833} |
| RD_038640219502_000 | computation | Reference Data From Materials Project: {formula:AgH2C2N3O,spaceGroup:Pbca,id:mp-707277} |
| RD_038650556231_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(CO3)4,spaceGroup:Pc,id:mp-763604} |
| RD_038678571760_000 | computation | Reference Data From Materials Project: {formula:Cs2H6CO6,spaceGroup:P2/c,id:mp-758948} |
| RD_038913374854_000 | computation | Reference Data From Materials Project: {formula:MnCSO7,spaceGroup:P2_1/m,id:mp-769958} |
| RD_038973473646_000 | computation | Reference Data From Materials Project: {formula:Mn2(CO3)3,spaceGroup:P-1,id:mp-762671} |
| RD_039255645316_000 | computation | Reference Data From Materials Project: {formula:K2FePCO7,spaceGroup:P2_1/m,id:mp-773453} |
| RD_039363705005_000 | computation | Reference Data From Materials Project: {formula:H21C6N2Cl3,spaceGroup:P2_1,id:mp-759161} |
| RD_039582829020_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_039632598077_000 | computation | Reference Data From Materials Project: {formula:SbCNCl5,spaceGroup:P2_1/c,id:mp-568590} |
| RD_039687479410_000 | computation | Reference Data From Materials Project: {formula:Al2Mo3C,spaceGroup:P4_132,id:mp-18093} |
| RD_039729679781_000 | computation | Reference Data From Materials Project: {formula:La2Si4CN6,spaceGroup:Pmnb,id:mp-866650} |
| RD_040063284863_000 | computation | Reference Data From Materials Project: {formula:Rb2NiH8(CO5)2,spaceGroup:P2_1/c,id:mp-25717} |
| RD_040098676463_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2C4SO16,spaceGroup:Fddd,id:mp-781611} |
| RD_040120519351_000 | computation | Reference Data From Materials Project: {formula:SmNi2B2C,spaceGroup:I4/mmm,id:mp-9220} |
| RD_040448302645_000 | computation | Reference Data From Materials Project: {formula:FeH14C4NOF4,spaceGroup:P-1,id:mp-566219} |
| RD_041597729128_000 | computation | Reference Data From Materials Project: {formula:Fe2W2C,spaceGroup:Fd-3m,id:mp-504619} |
| RD_041737976494_000 | computation | Reference Data From Materials Project: {formula:K2YPCO7,spaceGroup:P2_1/m,id:mp-756647} |
| RD_041812649179_000 | computation | Reference Data From Materials Project: {formula:CSO,spaceGroup:R3m,id:mp-28240} |
| RD_041952365590_000 | computation | Reference Data From Materials Project: {formula:CdRe2H16C4S4(NO)8,spaceGroup:P2_1/c,id:mp-733747} |
| RD_041961004295_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_042077359583_000 | computation | Reference Data From Materials Project: {formula:TeC6(ClF7)2,spaceGroup:C2/c,id:mp-560280} |
| RD_042275300398_000 | computation | Reference Data From Materials Project: {formula:CrFe4P2(CO)18,spaceGroup:P2_1/c,id:mp-704853} |
| RD_042324068777_000 | computation | Reference Data From Materials Project: {formula:Sc3TlC,spaceGroup:Pm-3m,id:mp-4230} |
| RD_042433442528_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_042570730280_000 | computation | Reference Data From Materials Project: {formula:Cs5Ag4C8IN8,spaceGroup:I-43d,id:mp-683972} |
| RD_042670125537_000 | computation | Reference Data From Materials Project: {formula:Er7C2I12N,spaceGroup:P-1,id:mp-679936} |
| RD_042835533530_000 | computation | Reference Data From Materials Project: {formula:Er2Fe14C,spaceGroup:P4_2/mnm,id:mp-567623} |
| RD_043157352723_000 | computation | Reference Data From Materials Project: {formula:Na4Cr2C4SO16,spaceGroup:Fddd,id:mp-770560} |
| RD_043420150379_000 | computation | Reference Data From Materials Project: {formula:Y3TlC,spaceGroup:Pm-3m,id:mp-9960} |
| RD_043630341515_000 | computation | Reference Data From Materials Project: {formula:NpH16C4N8ClO6,spaceGroup:C2/c,id:mp-698125} |
| RD_043726286230_000 | computation | Reference Data From Materials Project: {formula:Ta3Al2CoC,spaceGroup:Fd-3m,id:mp-510486} |
| RD_044243238251_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_044319983673_000 | computation | Reference Data From Materials Project: {formula:CuCN,spaceGroup:R3m,id:mp-35308} |
| RD_044801437676_000 | computation | Reference Data From Materials Project: {formula:CeCO3F,spaceGroup:P-62c,id:mp-20288} |
| RD_044901122463_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_045251408049_000 | computation | Reference Data From Materials Project: {formula:C3ICl(OF3)2,spaceGroup:P2_1/c,id:mp-554739} |
| RD_045623616407_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:R3m,id:mp-551690} |
| RD_045699027981_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-21313} |
| RD_045731718801_000 | computation | Reference Data From Materials Project: {formula:TmNi2B2C,spaceGroup:I4/mmm,id:mp-6754} |
| RD_045755887596_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2(CO7)2,spaceGroup:P2_1,id:mp-770243} |
| RD_045783390934_000 | computation | Reference Data From Materials Project: {formula:K2Hg3C8(NO)8,spaceGroup:P-1,id:mp-561386} |
| RD_045887412049_000 | computation | Reference Data From Materials Project: {formula:LiB13C2,spaceGroup:Imm2,id:mp-638070} |
| RD_046040208366_000 | computation | Reference Data From Materials Project: {formula:BiH3Ru3(CO)9,spaceGroup:P-1,id:mp-707319} |
| RD_046793485783_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:Pc,id:mp-773523} |
| RD_047203494340_000 | computation | Reference Data From Materials Project: {formula:Rb2PtC2,spaceGroup:P-3m1,id:mp-10919} |
| RD_047716012847_000 | computation | Reference Data From Materials Project: {formula:CuCO3,spaceGroup:P-6,id:mp-760536} |
| RD_048012051182_000 | computation | Reference Data From Materials Project: {formula:H3CSO4F3,spaceGroup:P2_1/c,id:mp-24357} |
| RD_048093185403_000 | computation | Reference Data From Materials Project: {formula:SiCN,spaceGroup:F-43m,id:mp-8003} |
| RD_048097140672_000 | computation | Reference Data From Materials Project: {formula:Ce3CI5,spaceGroup:P-1,id:mp-573743} |
| RD_048130989222_000 | computation | Reference Data From Materials Project: {formula:Sb2OsC6(OF2)6,spaceGroup:P4/mnc,id:mp-6880} |
| RD_048273146331_000 | computation | Reference Data From Materials Project: {formula:Ta2CS2,spaceGroup:P-3m1,id:mp-559976} |
| RD_048326816060_000 | computation | Reference Data From Materials Project: {formula:ZnP2H11C2NO8,spaceGroup:Cc,id:mp-707953} |
| RD_048728687943_000 | computation | Reference Data From Materials Project: {formula:SbH18C3(NCl2)3,spaceGroup:P2_1/c,id:mp-569604} |
| RD_048867200108_000 | computation | Reference Data From Materials Project: {formula:AlFe3C,spaceGroup:Pm-3m,id:mp-22793} |
| RD_049162901361_000 | computation | Reference Data From Materials Project: {formula:K2NaZn2H5(C2O7)2,spaceGroup:P2_1/c,id:mp-766427} |
| RD_049305467381_000 | computation | Reference Data From Materials Project: {formula:RbAuC2,spaceGroup:P4/mmm,id:mp-10421} |
| RD_050132974949_000 | computation | Reference Data From Materials Project: {formula:Zn(CN)2,spaceGroup:P4_2nm,id:mp-35751} |
| RD_050233682477_000 | computation | Reference Data From Materials Project: {formula:B3H60C16(NO)12,spaceGroup:P-43m,id:mp-677715} |
| RD_050246101245_000 | computation | Reference Data From Materials Project: {formula:Nb2InC,spaceGroup:P6_3/mmc,id:mp-19835} |
| RD_050266825209_000 | computation | Reference Data From Materials Project: {formula:GdH8C10N(O2F3)4,spaceGroup:P-1,id:mp-567268} |
| RD_050277830032_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P2_1/c,id:mp-753152} |
| RD_050281270864_000 | computation | Reference Data From Materials Project: {formula:Os5C15SO15,spaceGroup:Pc2_1n,id:mp-648912} |
| RD_050365775508_000 | computation | Reference Data From Materials Project: {formula:Gd4B3C4,spaceGroup:P-1,id:mp-29821} |
| RD_050384209016_000 | computation | Reference Data From Materials Project: {formula:ScCrC2,spaceGroup:P6_3/mmc,id:mp-4992} |
| RD_050554654415_000 | computation | Reference Data From Materials Project: {formula:Nd3GaC,spaceGroup:Pm-3m,id:mp-10280} |
| RD_050629893143_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Im-3m,id:mp-570002} |
| RD_050754493981_000 | computation | Reference Data From Materials Project: {formula:KC2S2N(O2F3)2,spaceGroup:Pnab,id:mp-6902} |
| RD_050759768577_000 | computation | Reference Data From Materials Project: {formula:Na2MnAsCO7,spaceGroup:P2_1/m,id:mp-773119} |
| RD_051277531255_000 | computation | Reference Data From Materials Project: {formula:Li3ZnPCO7,spaceGroup:P2_1/m,id:mp-767295} |
| RD_051379964318_000 | computation | Reference Data From Materials Project: {formula:NiH36C12S6(I2O3)2,spaceGroup:R-3,id:mp-767845} |
| RD_051828016889_000 | computation | Reference Data From Materials Project: {formula:Ag2CSNClO4,spaceGroup:C2/c,id:mp-680067} |
| RD_052120862201_000 | computation | Reference Data From Materials Project: {formula:Tm3InC,spaceGroup:Pm-3m,id:mp-21292} |
| RD_052164081864_000 | computation | Reference Data From Materials Project: {formula:Na2CO3,spaceGroup:P6_3/mmc,id:mp-20495} |
| RD_052227638628_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:Fm-3m,id:mp-13136} |
| RD_052809379028_000 | computation | Reference Data From Materials Project: {formula:Dy3TlC,spaceGroup:Pm-3m,id:mp-22513} |
| RD_052822416159_000 | computation | Reference Data From Materials Project: {formula:RbH5C7SO5,spaceGroup:Pcab,id:mp-604583} |
| RD_053053433109_000 | computation | Reference Data From Materials Project: {formula:Ca4Si2H2CO11,spaceGroup:P2_1/c,id:mp-604909} |
| RD_053097102551_000 | computation | Reference Data From Materials Project: {formula:Gd3CCl3,spaceGroup:I4_132,id:mp-28133} |
| RD_053139300541_000 | computation | Reference Data From Materials Project: {formula:Na5Co2P(CO4)4,spaceGroup:C2/c,id:mp-771779} |
| RD_053145192949_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611426} |
| RD_053170271303_000 | computation | Reference Data From Materials Project: {formula:Ru(CO)4,spaceGroup:I2cb,id:mp-616541} |
| RD_053182734537_000 | computation | Reference Data From Materials Project: {formula:ErNiC2,spaceGroup:C2mm,id:mp-11723} |
| RD_053376696823_000 | computation | Reference Data From Materials Project: {formula:Li2TlPCO7,spaceGroup:P2_1/m,id:mp-754034} |
| RD_053413228297_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_053418257789_000 | computation | Reference Data From Materials Project: {formula:La4C5Cl2,spaceGroup:C2/m,id:mp-667192} |
| RD_053510358418_000 | computation | Reference Data From Materials Project: {formula:LaH4C4NO8,spaceGroup:P2_1/c,id:mp-557512} |
| RD_053589446219_000 | computation | Reference Data From Materials Project: {formula:Nd2ReC2,spaceGroup:Pnma,id:mp-864686} |
| RD_053888616637_000 | computation | Reference Data From Materials Project: {formula:KFeC6(NO)3,spaceGroup:R-3,id:mp-743941} |
| RD_054184559927_000 | computation | Reference Data From Materials Project: {formula:Co(CO)4,spaceGroup:P-43m,id:mp-543072} |
| RD_054565426413_000 | computation | Reference Data From Materials Project: {formula:H2RuC3(ClO2)2,spaceGroup:P2_1/c,id:mp-758659} |
| RD_054566177618_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:R-3,id:mp-765404} |
| RD_054884133127_000 | computation | Reference Data From Materials Project: {formula:Cs2LiMn(CN)6,spaceGroup:Fm-3m,id:mp-6854} |
| RD_055009030458_000 | computation | Reference Data From Materials Project: {formula:MnP3H10C3NO9,spaceGroup:P2_1/c,id:mp-743546} |
| RD_055116440959_000 | computation | Reference Data From Materials Project: {formula:Te2Ru4(CO)11,spaceGroup:Pccn,id:mp-651231} |
| RD_055236480617_000 | computation | Reference Data From Materials Project: {formula:HgH4C4(NCl2)2,spaceGroup:P2_1/c,id:mp-736259} |
| RD_055331864362_000 | computation | Reference Data From Materials Project: {formula:P2Os4C15O13F6,spaceGroup:C2/c,id:mp-667424} |
| RD_056233007906_000 | computation | Reference Data From Materials Project: {formula:LiMnCO3F2,spaceGroup:Pmcn,id:mp-767660} |
| RD_056397021377_000 | computation | Reference Data From Materials Project: {formula:InH8C8N4Cl7,spaceGroup:P2_12_12,id:mp-736446} |
| RD_056652524662_000 | computation | Reference Data From Materials Project: {formula:Zn3Co2(CN)12,spaceGroup:R-3c,id:mp-542858} |
| RD_056699080135_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:I222,id:mp-550679} |
| RD_057077166553_000 | computation | Reference Data From Materials Project: {formula:RbCO2,spaceGroup:P2_1/c,id:mp-555512} |
| RD_057572120272_000 | computation | Reference Data From Materials Project: {formula:MnHg2C6(SN)6,spaceGroup:P2_1/c,id:mp-645044} |
| RD_057718065581_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769518} |
| RD_057761162757_000 | computation | Reference Data From Materials Project: {formula:Mn2Ru(CN)6,spaceGroup:P-31m,id:mp-569321} |
| RD_058014759851_000 | computation | Reference Data From Materials Project: {formula:VH14C4NO2F3,spaceGroup:P-1,id:mp-565487} |
| RD_058927016195_000 | computation | Reference Data From Materials Project: {formula:Li4Co2C4SO16,spaceGroup:Fddd,id:mp-770515} |
| RD_059067847960_000 | computation | Reference Data From Materials Project: {formula:NiH18C4S6(N2O)4,spaceGroup:P2_12_12_1,id:mp-604395} |
| RD_060076029622_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_060128762592_000 | computation | Reference Data From Materials Project: {formula:NdBC,spaceGroup:P2_12_12_1,id:mp-568966} |
| RD_060333916709_000 | computation | Reference Data From Materials Project: {formula:KCoPCO7,spaceGroup:P2_1,id:mp-773502} |
| RD_060471563011_000 | computation | Reference Data From Materials Project: {formula:Sm2Mo2C3,spaceGroup:C2/m,id:mp-13264} |
| RD_060614634225_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnC,spaceGroup:Pm-3m,id:mp-2930} |
| RD_060654832596_000 | computation | Reference Data From Materials Project: {formula:Eu2LiCBr3N2,spaceGroup:Fd-3m,id:mp-568863} |
| RD_060660749317_000 | computation | Reference Data From Materials Project: {formula:CaTeCO5,spaceGroup:Pcab,id:mp-559128} |
| RD_061437962040_000 | computation | Reference Data From Materials Project: {formula:AgC2N3,spaceGroup:P3_121,id:mp-616521} |
| RD_061596867229_000 | computation | Reference Data From Materials Project: {formula:AlPt3C,spaceGroup:Pm-3m,id:mp-10040} |
| RD_061666643594_000 | computation | Reference Data From Materials Project: {formula:AuCS2Cl3,spaceGroup:C2/c,id:mp-556112} |
| RD_061722360893_000 | computation | Reference Data From Materials Project: {formula:NaSbAsCO7,spaceGroup:P2_1,id:mp-768815} |
| RD_062361012278_000 | computation | Reference Data From Materials Project: {formula:Sm2C3,spaceGroup:I-43d,id:mp-569335} |
| RD_062829643761_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_062956104339_000 | computation | Reference Data From Materials Project: {formula:GdH7C2SO8,spaceGroup:P-1,id:mp-559733} |
| RD_063084656688_000 | computation | Reference Data From Materials Project: {formula:ZnP2H15C4NO8,spaceGroup:Pc,id:mp-849786} |
| RD_063227701413_000 | computation | Reference Data From Materials Project: {formula:Ta2InC,spaceGroup:P6_3/mmc,id:mp-22144} |
| RD_063390860757_000 | computation | Reference Data From Materials Project: {formula:LiH8C2S2NO5,spaceGroup:Pbnn,id:mp-605006} |
| RD_063549994997_000 | computation | Reference Data From Materials Project: {formula:CeNiC2,spaceGroup:C2mm,id:mp-19741} |
| RD_063656084994_000 | computation | Reference Data From Materials Project: {formula:ErRh3C,spaceGroup:Pm-3m,id:mp-568727} |
| RD_063918306185_000 | computation | C in AFLOW crystal prototype A_oC24_63_2c2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_064253618753_000 | computation | Reference Data From Materials Project: {formula:Cs2RbFe(CN)6,spaceGroup:P2_1/c,id:mp-505661} |
| RD_064300438034_000 | computation | Reference Data From Materials Project: {formula:Ni5SbH17C15NO9,spaceGroup:P-1,id:mp-744858} |
| RD_064408541158_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2C4SO16,spaceGroup:F222,id:mp-768257} |
| RD_064933892059_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:Pm,id:mp-769718} |
| RD_065246795359_000 | computation | Reference Data From Materials Project: {formula:Li3SiSbCO7,spaceGroup:P2_1/m,id:mp-771304} |
| RD_065592264313_000 | computation | Reference Data From Materials Project: {formula:U(AlC)3,spaceGroup:P6_3mc,id:mp-568155} |
| RD_065717169909_000 | computation | Reference Data From Materials Project: {formula:Li6Ni2C4SO16,spaceGroup:Fd3,id:mp-777109} |
| RD_066045310144_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Ccm2_1,id:mp-555320} |
| RD_066463314661_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568696} |
| RD_066724895074_000 | computation | Reference Data From Materials Project: {formula:Zr2InC,spaceGroup:P6_3/mmc,id:mp-20004} |
| RD_067110567700_000 | computation | C in AFLOW crystal prototype A_hP12_194_bc2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_067626174261_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:Cm,id:mp-605843} |
| RD_068554237807_000 | computation | Reference Data From Materials Project: {formula:Mn2InC10ClO10,spaceGroup:P-1,id:mp-683791} |
| RD_068555423345_000 | computation | Reference Data From Materials Project: {formula:Rb2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-20140} |
| RD_068594860501_000 | computation | Reference Data From Materials Project: {formula:CoMo8H36C8(NO16)2,spaceGroup:C2/c,id:mp-745098} |
| RD_068822886389_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-567551} |
| RD_068826717757_000 | computation | Reference Data From Materials Project: {formula:Na4Cr2P(CO4)4,spaceGroup:Fddd,id:mp-782637} |
| RD_068951432964_000 | computation | Reference Data From Materials Project: {formula:ZnC2S2(OF)6,spaceGroup:R-3,id:mp-40886} |
| RD_069249155879_000 | computation | Reference Data From Materials Project: {formula:CoH14C3NCl3O2,spaceGroup:Pmcn,id:mp-600527} |
| RD_069763976366_000 | computation | Reference Data From Materials Project: {formula:LiVCSO7,spaceGroup:P2_1,id:mp-772070} |
| RD_069927707851_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCr(CN)6,spaceGroup:P2_1/c,id:mp-540847} |
| RD_070150790703_000 | computation | Reference Data From Materials Project: {formula:Re6H12Pb3C2S2(N2O13)2,spaceGroup:P-42_1m,id:mp-707491} |
| RD_070291713533_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/c,id:mp-767893} |
| RD_070421700722_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2C4SO16,spaceGroup:Fd3,id:mp-777027} |
| RD_070932920413_000 | computation | Reference Data From Materials Project: {formula:TlB(CN)4,spaceGroup:I4_1/a,id:mp-13592} |
| RD_070981668447_000 | computation | Reference Data From Materials Project: {formula:LiBC,spaceGroup:P6_3/mmc,id:mp-9244} |
| RD_071185241499_000 | computation | Reference Data From Materials Project: {formula:NaNpCO5,spaceGroup:Pnm2_1,id:mp-608031} |
| RD_071205270994_000 | computation | Reference Data From Materials Project: {formula:Na3CrPCO7,spaceGroup:P2_1/m,id:mp-769634} |
| RD_071225520242_000 | computation | Reference Data From Materials Project: {formula:CdH20C4S4(NO6)2,spaceGroup:P-1,id:mp-24273} |
| RD_071323816093_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2C4SO16,spaceGroup:Fddd,id:mp-777073} |
| RD_071885183185_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-775470} |
| RD_072096216627_000 | computation | Reference Data From Materials Project: {formula:Fe7C3,spaceGroup:P6_3mc,id:mp-18257} |
| RD_072099604632_000 | computation | Reference Data From Materials Project: {formula:FeCN2,spaceGroup:P6_3/mmc,id:mp-567933} |
| RD_072205492374_000 | computation | Reference Data From Materials Project: {formula:BaC2,spaceGroup:C2/c,id:mp-10293} |
| RD_072311491959_000 | computation | Reference Data From Materials Project: {formula:Pr3TlC,spaceGroup:Pm-3m,id:mp-7166} |
| RD_072426829225_000 | computation | Reference Data From Materials Project: {formula:Sn(CO2)2,spaceGroup:C2/c,id:mp-542769} |
| RD_072596336961_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:R3,id:mp-552941} |
| RD_072761315497_000 | computation | Reference Data From Materials Project: {formula:Sc4C3,spaceGroup:I-43d,id:mp-15661} |
| RD_073341321686_000 | computation | Reference Data From Materials Project: {formula:BaH3C3O7,spaceGroup:P2_1/c,id:mp-23755} |
| RD_073602763479_000 | computation | Reference Data From Materials Project: {formula:Lu2(CN2)3,spaceGroup:R32,id:mp-568116} |
| RD_073851525408_000 | computation | Reference Data From Materials Project: {formula:NaW6CCl18,spaceGroup:P6_3/m,id:mp-567182} |
| RD_074502448652_000 | computation | Reference Data From Materials Project: {formula:Re3C14NO16,spaceGroup:P2_1/c,id:mp-683995} |
| RD_074532326450_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-773703} |
| RD_074665905980_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2P(CO4)4,spaceGroup:Fd3,id:mp-769373} |
| RD_074819931493_000 | computation | Reference Data From Materials Project: {formula:DyNi2B2C,spaceGroup:I4/mmm,id:mp-6223} |
| RD_074829734483_000 | computation | Reference Data From Materials Project: {formula:TlCO2,spaceGroup:P2_1/c,id:mp-556745} |
| RD_074962316123_000 | computation | Reference Data From Materials Project: {formula:Na6Co2C4SO16,spaceGroup:Fd3,id:mp-780164} |
| RD_074971698950_000 | computation | Reference Data From Materials Project: {formula:Na3CrSiCO7,spaceGroup:P2_1/m,id:mp-771435} |
| RD_075004926332_000 | computation | Reference Data From Materials Project: {formula:SbC(N3Cl2)3,spaceGroup:P2_1/c,id:mp-650049} |
| RD_075130394013_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_075444609738_000 | computation | Reference Data From Materials Project: {formula:CsC2I3N2,spaceGroup:Pnmm,id:mp-608206} |
| RD_076057277481_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2P(CO4)4,spaceGroup:Fd3,id:mp-771904} |
| RD_076283797113_000 | computation | Reference Data From Materials Project: {formula:ZnC2(SN)2,spaceGroup:P-1,id:mp-680579} |
| RD_076333412675_000 | computation | Reference Data From Materials Project: {formula:Ca3SiH30CSO25,spaceGroup:P6_3,id:mp-721098} |
| RD_076427527600_000 | computation | CN in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_076741339886_000 | computation | Reference Data From Materials Project: {formula:Nb2AsC,spaceGroup:P6_3/mmc,id:mp-9989} |
| RD_076891073115_000 | computation | Reference Data From Materials Project: {formula:Na3H5(CO2)4,spaceGroup:P-1,id:mp-555083} |
| RD_077255452379_000 | computation | Reference Data From Materials Project: {formula:CoH18C4N7O8,spaceGroup:P2_1/m,id:mp-600278} |
| RD_077263604352_000 | computation | Reference Data From Materials Project: {formula:Y3AlC,spaceGroup:Pm-3m,id:mp-4448} |
| RD_077398931366_000 | computation | Reference Data From Materials Project: {formula:Yb3InC,spaceGroup:Pm-3m,id:mp-19777} |
| RD_077595317133_000 | computation | Reference Data From Materials Project: {formula:Tb3PbC,spaceGroup:Pm-3m,id:mp-20963} |
| RD_077647842995_000 | computation | Reference Data From Materials Project: {formula:CaP2H20C4(N2O3)4,spaceGroup:P2_1/c,id:mp-540920} |
| RD_077814133898_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fd-3m,id:mp-66} |
| RD_078215960525_000 | computation | Reference Data From Materials Project: {formula:LaRhC2,spaceGroup:P4_1,id:mp-3380} |
| RD_078846352275_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_079133324849_000 | computation | Reference Data From Materials Project: {formula:K2CO3,spaceGroup:P6_3/mmc,id:mp-10662} |
| RD_079310816069_000 | computation | Reference Data From Materials Project: {formula:SnH8(CO)4,spaceGroup:Pcmn,id:mp-561405} |
| RD_079362944979_000 | computation | Reference Data From Materials Project: {formula:MnGe4H24C8(S5N)2,spaceGroup:I-4,id:mp-698410} |
| RD_079626687287_000 | computation | Reference Data From Materials Project: {formula:Nd3InC,spaceGroup:Pm-3m,id:mp-20385} |
| RD_079833491624_000 | computation | Reference Data From Materials Project: {formula:La5C2I9,spaceGroup:Pbca,id:mp-571432} |
| RD_079844525839_000 | computation | Reference Data From Materials Project: {formula:Y3Ni4B4C3,spaceGroup:I4/mmm,id:mp-567692} |
| RD_080072592947_000 | computation | Reference Data From Materials Project: {formula:YbRh3C,spaceGroup:Pm-3m,id:mp-10716} |
| RD_080675746398_000 | computation | Reference Data From Materials Project: {formula:CuH4C3ClO2,spaceGroup:Pbca,id:mp-707169} |
| RD_080709965278_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:I-43d,id:mp-2852} |
| RD_080815501194_000 | computation | Reference Data From Materials Project: {formula:HoH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-541101} |
| RD_081044613773_000 | computation | Reference Data From Materials Project: {formula:CI4,spaceGroup:I-42m,id:mp-27962} |
| RD_081126940011_000 | computation | Reference Data From Materials Project: {formula:K2VPCO7,spaceGroup:P2_1/m,id:mp-773260} |
| RD_081147261548_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:Cm,id:mp-551267} |
| RD_081214815612_000 | computation | Reference Data From Materials Project: {formula:Yb3SnC,spaceGroup:Pm-3m,id:mp-22263} |
| RD_081230672041_000 | computation | Reference Data From Materials Project: {formula:CsC,spaceGroup:Pmnb,id:mp-505806} |
| RD_081280211198_000 | computation | Reference Data From Materials Project: {formula:CdAs2C4SN4(OF6)2,spaceGroup:Pmcn,id:mp-651073} |
| RD_081333282557_000 | computation | CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh (Cr23C6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_081368346471_000 | computation | Reference Data From Materials Project: {formula:Li6Ni2P(CO4)4,spaceGroup:Fd3,id:mp-770626} |
| RD_081496639120_000 | computation | Reference Data From Materials Project: {formula:Sc3SnC,spaceGroup:Pm-3m,id:mp-16297} |
| RD_081753841775_000 | computation | Reference Data From Materials Project: {formula:K5NaFe2(CO2)12,spaceGroup:P4_132,id:mp-704100} |
| RD_082204285855_000 | computation | Reference Data From Materials Project: {formula:Na3MgPCO7,spaceGroup:P2_1/m,id:mp-768154} |
| RD_082517503114_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:P31c,id:mp-9410} |
| RD_082638980048_000 | computation | Reference Data From Materials Project: {formula:B5H12C2NO10,spaceGroup:C2/c,id:mp-723094} |
| RD_082761053247_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P1,id:mp-769982} |
| RD_082916000008_000 | computation | Reference Data From Materials Project: {formula:Ca4MgB4H6(CO9)2,spaceGroup:C2/m,id:mp-697563} |
| RD_083437005955_000 | computation | Reference Data From Materials Project: {formula:Al4P4H11C3NO18,spaceGroup:P-1,id:mp-709031} |
| RD_083466437924_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P-1,id:mp-769506} |
| RD_083555813248_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:P-1,id:mp-765108} |
| RD_083819513610_000 | computation | Reference Data From Materials Project: {formula:Zr2InC,spaceGroup:P6_3/mmc,id:mp-20004} |
| RD_084069516891_000 | computation | Reference Data From Materials Project: {formula:CsEr6CI12,spaceGroup:R-3,id:mp-23118} |
| RD_084975699480_000 | computation | Reference Data From Materials Project: {formula:Cu(CO)4,spaceGroup:C2/c,id:mp-556202} |
| RD_085037050746_000 | computation | Reference Data From Materials Project: {formula:La2CN3Cl,spaceGroup:Cmmm,id:mp-567756} |
| RD_085274557011_000 | computation | Reference Data From Materials Project: {formula:K2Ni(CN)4,spaceGroup:P2_1/c,id:mp-7827} |
| RD_085609390952_000 | computation | Reference Data From Materials Project: {formula:Fe3SnC,spaceGroup:Pm-3m,id:mp-21850} |
| RD_085653228224_000 | computation | Reference Data From Materials Project: {formula:KLaCO4,spaceGroup:Pbaa,id:mp-669435} |
| RD_085864795964_000 | computation | Reference Data From Materials Project: {formula:LaH24C3N3(Cl2O)3,spaceGroup:Pmcn,id:mp-600190} |
| RD_085867392369_000 | computation | Reference Data From Materials Project: {formula:Na2InPCO7,spaceGroup:P2_1/m,id:mp-767521} |
| RD_085875580310_000 | computation | Reference Data From Materials Project: {formula:MgNi3C,spaceGroup:Pm-3m,id:mp-10700} |
| RD_086564757495_000 | computation | Reference Data From Materials Project: {formula:La3BCCl3,spaceGroup:P2_1/m,id:mp-571135} |
| RD_086579715220_000 | computation | Reference Data From Materials Project: {formula:Mn2H30C9N3Cl7,spaceGroup:P6_3mc,id:mp-568698} |
| RD_086790925889_000 | computation | Reference Data From Materials Project: {formula:Li6Ca3MnC6(O9F)2,spaceGroup:P1,id:mp-767847} |
| RD_086816535027_000 | computation | Reference Data From Materials Project: {formula:H4C7O,spaceGroup:P2_1/c,id:mp-30184} |
| RD_086978719260_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_087093253515_000 | computation | Reference Data From Materials Project: {formula:Zr2SnC,spaceGroup:P6_3/mmc,id:mp-4613} |
| RD_087176597434_000 | computation | Reference Data From Materials Project: {formula:NdH12C2N7O13,spaceGroup:P2_1/c,id:mp-707366} |
| RD_087177605566_000 | computation | Reference Data From Materials Project: {formula:La2PC,spaceGroup:P1,id:mp-866691} |
| RD_087393879133_000 | computation | Reference Data From Materials Project: {formula:Te2AsCNF6,spaceGroup:P2_1/c,id:mp-558138} |
| RD_087580382050_000 | computation | Reference Data From Materials Project: {formula:Y16B4C8I19,spaceGroup:P-1,id:mp-579614} |
| RD_087703406977_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_087906888376_000 | computation | CN in AFLOW crystal prototype AB2_tP6_113_a_e (carbo-nitride; C1N2, ICSD #247676). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_088030607181_000 | computation | Reference Data From Materials Project: {formula:K3ZnPCO7,spaceGroup:P2_1/m,id:mp-772848} |
| RD_088046136712_000 | computation | Reference Data From Materials Project: {formula:MnCO3,spaceGroup:Cc,id:mp-690525} |
| RD_088323229596_000 | computation | Reference Data From Materials Project: {formula:Er2MnC4,spaceGroup:Imcb,id:mp-9267} |
| RD_088401318944_000 | computation | Reference Data From Materials Project: {formula:Li3MgPCO7,spaceGroup:P2_1/m,id:mp-768190} |
| RD_088772936479_000 | computation | Reference Data From Materials Project: {formula:Ce3InC,spaceGroup:Pm-3m,id:mp-20992} |
| RD_088855464962_000 | computation | Reference Data From Materials Project: {formula:Ge2RuC4(Cl3O2)2,spaceGroup:P2_1,id:mp-652274} |
| RD_088945562488_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_089221755725_000 | computation | Reference Data From Materials Project: {formula:Na4Sb2C4SO16,spaceGroup:P1,id:mp-768395} |
| RD_089407908432_000 | computation | Reference Data From Materials Project: {formula:LaB2Pt2C,spaceGroup:I4/mmm,id:mp-9219} |
| RD_089428739850_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Ia3,id:mp-24} |
| RD_090035791097_000 | computation | Reference Data From Materials Project: {formula:AgB(CN)4,spaceGroup:P-43m,id:mp-10413} |
| RD_090105390582_000 | computation | Reference Data From Materials Project: {formula:BaC20,spaceGroup:Pm-3n,id:mp-28979} |
| RD_090108789862_000 | computation | Reference Data From Materials Project: {formula:Na3Ce2C4O12F,spaceGroup:P6_3/mmc,id:mp-556236} |
| RD_090400108958_000 | computation | Reference Data From Materials Project: {formula:MgH6(CO3)2,spaceGroup:Pcab,id:mp-556127} |
| RD_090612160457_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Immm,id:mp-630227} |
| RD_090826695489_000 | computation | Reference Data From Materials Project: {formula:Nd3SnC,spaceGroup:Pm-3m,id:mp-20423} |
| RD_090971887536_000 | computation | Reference Data From Materials Project: {formula:PC2N3Cl4,spaceGroup:Cmcm,id:mp-567741} |
| RD_091132153838_000 | computation | Reference Data From Materials Project: {formula:NiH48C16S8(NO7)2,spaceGroup:P-1,id:mp-744812} |
| RD_091396154769_000 | computation | Reference Data From Materials Project: {formula:AlCr2C,spaceGroup:P6_3/mmc,id:mp-9956} |
| RD_091551308831_000 | computation | Reference Data From Materials Project: {formula:La(C2N3)3,spaceGroup:Ccmm,id:mp-31321} |
| RD_091702049784_000 | computation | Reference Data From Materials Project: {formula:ReC,spaceGroup:Fm-3m,id:mp-10709} |
| RD_091766287451_000 | computation | Reference Data From Materials Project: {formula:Tl2OsCBr2OF3,spaceGroup:P2_1/c,id:mp-556622} |
| RD_091901798837_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_092053575904_000 | computation | Reference Data From Materials Project: {formula:BC2N,spaceGroup:Pmm2,id:mp-629458} |
| RD_092158825811_000 | computation | Reference Data From Materials Project: {formula:Li6Cu2C4SO16,spaceGroup:Fd3,id:mp-780401} |
| RD_092460635261_000 | computation | Reference Data From Materials Project: {formula:LiSnAsCO7,spaceGroup:P2_1,id:mp-771890} |
| RD_092563644617_000 | computation | Reference Data From Materials Project: {formula:Mn3SnC,spaceGroup:Pm-3m,id:mp-20860} |
| RD_092630750612_000 | computation | Reference Data From Materials Project: {formula:Fe2W2C,spaceGroup:Fd-3m,id:mp-504619} |
| RD_092831093195_000 | computation | Reference Data From Materials Project: {formula:K3BiPCO7,spaceGroup:P2_1/m,id:mp-767416} |
| RD_093016696816_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(CO3)2,spaceGroup:P2_1/c,id:mp-767104} |
| RD_093708084599_000 | computation | Reference Data From Materials Project: {formula:Ni6Mo6C,spaceGroup:Fd-3m,id:mp-30052} |
| RD_093882210342_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-770318} |
| RD_094080611771_000 | computation | Reference Data From Materials Project: {formula:Na6Co2P(CO4)4,spaceGroup:Fd3,id:mp-770874} |
| RD_094095307549_000 | computation | Reference Data From Materials Project: {formula:Li3CoPCO7,spaceGroup:P2_1/m,id:mp-25490} |
| RD_094228150397_000 | computation | Reference Data From Materials Project: {formula:CdCO3,spaceGroup:R-3m,id:mp-547864} |
| RD_094449056482_000 | computation | Reference Data From Materials Project: {formula:Ti2PbC,spaceGroup:P6_3/mmc,id:mp-20661} |
| RD_094583306389_000 | computation | Reference Data From Materials Project: {formula:AlH14C4NOF4,spaceGroup:P-1,id:mp-572874} |
| RD_094637122944_000 | computation | Reference Data From Materials Project: {formula:TbCO3,spaceGroup:P2_1/m,id:mp-755605} |
| RD_094647504603_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_094760354363_000 | computation | Reference Data From Materials Project: {formula:Pr2Mo2C3,spaceGroup:P2_1/c,id:mp-31225} |
| RD_094988437003_000 | computation | Reference Data From Materials Project: {formula:LiMn2(CO4)2,spaceGroup:P2_1/c,id:mp-762184} |
| RD_095362301586_000 | computation | Reference Data From Materials Project: {formula:ZnPH5C2N4O3,spaceGroup:P2_1/c,id:mp-766204} |
| RD_095467223338_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_095593654373_000 | computation | Reference Data From Materials Project: {formula:Sr2Re4H16C3(N2O7)3,spaceGroup:F2dd,id:mp-736225} |
| RD_095721285861_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:C2/m,id:mp-767705} |
| RD_095971398117_000 | computation | Reference Data From Materials Project: {formula:HoH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-541101} |
| RD_096034335168_000 | computation | Reference Data From Materials Project: {formula:Lu4C7,spaceGroup:P2_1/c,id:mp-15178} |
| RD_096245443889_000 | computation | Reference Data From Materials Project: {formula:Mn2Ru(CN)6,spaceGroup:P-31m,id:mp-569321} |
| RD_096495246577_000 | computation | Reference Data From Materials Project: {formula:Li6Fe2P(CO4)4,spaceGroup:C2/c,id:mp-771083} |
| RD_096544826377_000 | computation | Reference Data From Materials Project: {formula:Hf2CS,spaceGroup:P6_3/mmc,id:mp-13137} |
| RD_096595863207_000 | computation | Reference Data From Materials Project: {formula:Li3MnAsCO7,spaceGroup:P2_1/m,id:mp-771444} |
| RD_096665213582_000 | computation | Reference Data From Materials Project: {formula:Cs2Ba2(CO3)3,spaceGroup:I2_13,id:mp-558539} |
| RD_096833038463_000 | computation | Reference Data From Materials Project: {formula:CeRh3C,spaceGroup:Pm-3m,id:mp-22519} |
| RD_096908084344_000 | computation | Reference Data From Materials Project: {formula:FeAg3H6(C3N4)2,spaceGroup:Cc,id:mp-690706} |
| RD_096931681298_000 | computation | Reference Data From Materials Project: {formula:KBiH10C4O13,spaceGroup:Fdd2,id:mp-698353} |
| RD_097226356655_000 | computation | Reference Data From Materials Project: {formula:K4C2O3,spaceGroup:P1,id:mp-35889} |
| RD_097239900730_000 | computation | Reference Data From Materials Project: {formula:NdH3(CO2)3,spaceGroup:R3m,id:mp-23837} |
| RD_097247318045_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiC,spaceGroup:Fd-3m,id:mp-505538} |
| RD_097305391728_000 | computation | Reference Data From Materials Project: {formula:Na3SrPCO7,spaceGroup:P2_1,id:mp-554145} |
| RD_097873477262_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2P(CO4)4,spaceGroup:P1,id:mp-776102} |
| RD_098200246184_000 | computation | Reference Data From Materials Project: {formula:CaRe2H6C(NO5)2,spaceGroup:P-1,id:mp-696020} |
| RD_098377381045_000 | computation | Reference Data From Materials Project: {formula:Co3SnC,spaceGroup:Pm-3m,id:mp-20679} |
| RD_098547455066_000 | computation | Reference Data From Materials Project: {formula:KCr2H(CO)10,spaceGroup:P-1,id:mp-743548} |
| RD_098861646992_000 | computation | Reference Data From Materials Project: {formula:Li6Cu2C4SO16,spaceGroup:Fd3,id:mp-780401} |
| RD_098964740609_000 | computation | Reference Data From Materials Project: {formula:CaH6C2O7,spaceGroup:P-1,id:mp-559469} |
| RD_099188562936_000 | computation | Reference Data From Materials Project: {formula:LiCr2(CO3)4,spaceGroup:P1,id:mp-764964} |
| RD_099405910111_000 | computation | Reference Data From Materials Project: {formula:Na3ZnPCO7,spaceGroup:P2_1,id:mp-771264} |
| RD_099448071770_000 | computation | Reference Data From Materials Project: {formula:H4CS(NO)3,spaceGroup:C2/c,id:mp-721301} |
| RD_099601566796_000 | computation | Reference Data From Materials Project: {formula:Pb2CCl2O3,spaceGroup:P4/mbm,id:mp-504593} |
| RD_099765575445_000 | computation | Reference Data From Materials Project: {formula:Hf3Zn3C,spaceGroup:Fd-3m,id:mp-722912} |
| RD_100069749195_000 | computation | Reference Data From Materials Project: {formula:CuTe4H12C4N,spaceGroup:P2_1/c,id:mp-570909} |
| RD_100129357258_000 | computation | Reference Data From Materials Project: {formula:Ho2C3,spaceGroup:I-43d,id:mp-2332} |
| RD_100353272545_000 | computation | Reference Data From Materials Project: {formula:Re5H4(CO)20,spaceGroup:P2_1/c,id:mp-723248} |
| RD_100474802784_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_100483905353_000 | computation | Reference Data From Materials Project: {formula:MgCo3C,spaceGroup:Pm-3m,id:mp-20424} |
| RD_100549134501_000 | computation | Reference Data From Materials Project: {formula:LiCuHCO4,spaceGroup:P6_3/m,id:mp-769201} |
| RD_101319294798_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Sb7C12,spaceGroup:Fm-3m,id:mp-582023} |
| RD_101385863685_000 | computation | Reference Data From Materials Project: {formula:InH8C4NO10,spaceGroup:P6_222,id:mp-557319} |
| RD_101440543336_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_102035957980_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:Pc,id:mp-769534} |
| RD_102059281743_000 | computation | Reference Data From Materials Project: {formula:H6CN4O,spaceGroup:P2_1/c,id:mp-24207} |
| RD_102734892223_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_102846158506_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:Pm-3m,id:mp-20180} |
| RD_102935091293_000 | computation | Reference Data From Materials Project: {formula:Gd2ReC2,spaceGroup:Pnma,id:mp-864979} |
| RD_102951967087_000 | computation | Reference Data From Materials Project: {formula:Li12VCr3P4(CO7)4,spaceGroup:Pm,id:mp-767735} |
| RD_103083402574_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC10(BrO5)2,spaceGroup:P2_1/c,id:mp-637929} |
| RD_103114551277_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773704} |
| RD_103727218225_000 | computation | Reference Data From Materials Project: {formula:AlH20C2S2NO14,spaceGroup:Pc,id:mp-708992} |
| RD_104142820193_000 | computation | Reference Data From Materials Project: {formula:Na4Zr2Ti(CO4)4,spaceGroup:C2/c,id:mp-560843} |
| RD_104346067663_000 | computation | Reference Data From Materials Project: {formula:Co2C,spaceGroup:Pmnn,id:mp-22488} |
| RD_104986122305_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2C2O7,spaceGroup:P2_1/c,id:mp-762003} |
| RD_105078585401_000 | computation | Reference Data From Materials Project: {formula:Cs2FeNi(CN)6,spaceGroup:Fm-3m,id:mp-571284} |
| RD_105123377259_000 | computation | Reference Data From Materials Project: {formula:H8C2BrN,spaceGroup:P2_1/m,id:mp-568157} |
| RD_105434186942_000 | computation | Reference Data From Materials Project: {formula:CoHgC4(SN)4,spaceGroup:I-4,id:mp-540934} |
| RD_105444841495_000 | computation | Reference Data From Materials Project: {formula:Sr3Co(CN)3,spaceGroup:P6_3/m,id:mp-862670} |
| RD_105491578787_000 | computation | Reference Data From Materials Project: {formula:AsH5COF6,spaceGroup:P2_1/m,id:mp-557908} |
| RD_106712345015_000 | computation | Reference Data From Materials Project: {formula:FePH5CO4,spaceGroup:P2_1mn,id:mp-601661} |
| RD_107309425917_000 | computation | Reference Data From Materials Project: {formula:Sr4LiCu(CO5)2,spaceGroup:I-42m,id:mp-753353} |
| RD_107503249017_000 | computation | Reference Data From Materials Project: {formula:Si3PH27C9BrN2,spaceGroup:P-1,id:mp-567146} |
| RD_107610779529_000 | computation | Reference Data From Materials Project: {formula:KMnH24(C7N4)2,spaceGroup:I4/m,id:mp-698214} |
| RD_107710929569_000 | computation | Reference Data From Materials Project: {formula:Ho3SnC,spaceGroup:Pm-3m,id:mp-7114} |
| RD_107838357829_000 | computation | Reference Data From Materials Project: {formula:CS3N5Cl,spaceGroup:P2_1/c,id:mp-558295} |
| RD_107978512998_000 | computation | C in AFLOW crystal prototype A_oC16_65_pq. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_108049162971_000 | computation | Reference Data From Materials Project: {formula:SnC2(SN)2,spaceGroup:P-1,id:mp-620404} |
| RD_108354268064_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P-1,id:mp-769694} |
| RD_108529926193_000 | computation | Reference Data From Materials Project: {formula:Fe6Ge2(CO)23,spaceGroup:P-1,id:mp-653817} |
| RD_108575077839_000 | computation | Reference Data From Materials Project: {formula:CSO,spaceGroup:Cm,id:mp-634755} |
| RD_108875790032_000 | computation | Reference Data From Materials Project: {formula:CeB2Ir2C,spaceGroup:I4/mmm,id:mp-10964} |
| RD_108893623616_000 | computation | Reference Data From Materials Project: {formula:CrCoH18(CN2)6,spaceGroup:R-3,id:mp-24376} |
| RD_108958093237_000 | computation | Reference Data From Materials Project: {formula:K3Fe(CN)6,spaceGroup:P2_1/c,id:mp-541627} |
| RD_108964797320_000 | computation | Reference Data From Materials Project: {formula:CuCClO,spaceGroup:Pm2_1n,id:mp-562090} |
| RD_109022606249_000 | computation | Reference Data From Materials Project: {formula:LiCo2(CO3)4,spaceGroup:P1,id:mp-763593} |
| RD_109208016558_000 | computation | CMn in AFLOW crystal prototype A2B5_mC28_15_f_e2f (B2Pd5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_109387834777_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC10(ClO5)2,spaceGroup:P2_1/c,id:mp-637617} |
| RD_109713969670_000 | computation | Reference Data From Materials Project: {formula:LiSiPCO7,spaceGroup:P2_1,id:mp-768161} |
| RD_109717728628_000 | computation | Reference Data From Materials Project: {formula:Na6SiNi2(CO4)4,spaceGroup:Fd3,id:mp-770501} |
| RD_109868511651_000 | computation | Reference Data From Materials Project: {formula:Ba3Ce2C5O15F2,spaceGroup:Cm,id:mp-617840} |
| RD_109910339208_000 | computation | Reference Data From Materials Project: {formula:SmC10,spaceGroup:Im3,id:mp-17420} |
| RD_110049527253_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611426} |
| RD_110868701749_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_111014153845_000 | computation | Reference Data From Materials Project: {formula:HgCS(OF)3,spaceGroup:P-1,id:mp-560125} |
| RD_111018504195_000 | computation | Reference Data From Materials Project: {formula:CoH4C4(NCl2)2,spaceGroup:P2_1/c,id:mp-709540} |
| RD_111028518450_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:F222,id:mp-776274} |
| RD_111417964970_000 | computation | Reference Data From Materials Project: {formula:K2SnPCO7,spaceGroup:P2_1/m,id:mp-772799} |
| RD_111524714307_000 | computation | Reference Data From Materials Project: {formula:Na5Co2As(CO4)4,spaceGroup:F222,id:mp-779756} |
| RD_111612845682_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(CO3)4,spaceGroup:P2_1,id:mp-763612} |
| RD_111677222635_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe(CN)6,spaceGroup:P-31m,id:mp-567650} |
| RD_112040693215_000 | computation | Reference Data From Materials Project: {formula:Na2H6C4O7,spaceGroup:C2/c,id:mp-699317} |
| RD_112137414335_000 | computation | Reference Data From Materials Project: {formula:LaCO,spaceGroup:C2/m,id:mp-27311} |
| RD_112202791845_000 | computation | Reference Data From Materials Project: {formula:LiCoPCO7,spaceGroup:P2_1,id:mp-633471} |
| RD_112592281939_000 | computation | Reference Data From Materials Project: {formula:InSi2P(H3C)8,spaceGroup:P-1,id:mp-569070} |
| RD_112719043070_000 | computation | Reference Data From Materials Project: {formula:Sc3CoC4,spaceGroup:Immm,id:mp-5075} |
| RD_113202586291_000 | computation | Reference Data From Materials Project: {formula:H8PtCN8,spaceGroup:P2_1/c,id:mp-567511} |
| RD_113565737544_000 | computation | Reference Data From Materials Project: {formula:CdH12C2(NCl2)2,spaceGroup:Cmce,id:mp-698416} |
| RD_113716002023_000 | computation | Reference Data From Materials Project: {formula:KH3C2S2O,spaceGroup:P-1,id:mp-555919} |
| RD_113795485419_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_114343425039_000 | computation | Reference Data From Materials Project: {formula:HOs6C18S2O19,spaceGroup:P-1,id:mp-707923} |
| RD_114804105329_000 | computation | CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_114818025932_000 | computation | Reference Data From Materials Project: {formula:UB2C,spaceGroup:Pmcm,id:mp-569471} |
| RD_114853957047_000 | computation | Reference Data From Materials Project: {formula:CaCN2,spaceGroup:R-3m,id:mp-4124} |
| RD_114949218599_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} |