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_095738016674_000 | computation | Reference Data From Materials Project: {formula:LaH6(ClO3)3,spaceGroup:P-62c,id:mp-554650} |
| RD_095743213158_000 | computation | Reference Data From Materials Project: {formula:Er(ClO4)3,spaceGroup:P6_3/m,id:mp-29888} |
| RD_096442382520_000 | computation | Reference Data From Materials Project: {formula:K6BiH3(Cl2F)4,spaceGroup:P6_3/mmc,id:mp-723540} |
| RD_096476619359_000 | computation | ClNa 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_096594991211_000 | computation | ClK 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_096879120443_000 | computation | Reference Data From Materials Project: {formula:CuSb2ClO3,spaceGroup:Cmc2_1,id:mp-554291} |
| RD_096904625386_000 | computation | Reference Data From Materials Project: {formula:H4NCl,spaceGroup:P-43m,id:mp-34337} |
| RD_097213832285_000 | computation | Reference Data From Materials Project: {formula:Li2UCl6,spaceGroup:P-31m,id:mp-676749} |
| RD_097416427647_000 | computation | Reference Data From Materials Project: {formula:LiTiCl3,spaceGroup:P4/mmm,id:mp-675460} |
| RD_097494888457_000 | computation | Reference Data From Materials Project: {formula:RhSCl5,spaceGroup:Cc,id:mp-657300} |
| RD_097712858518_000 | computation | Reference Data From Materials Project: {formula:Cs3W2Cl9,spaceGroup:P6_3/mmc,id:mp-568614} |
| RD_098274199555_000 | computation | Reference Data From Materials Project: {formula:CsCoH18N6(ClO2)4,spaceGroup:R-3,id:mp-735563} |
| RD_098921088782_000 | computation | Reference Data From Materials Project: {formula:Sr5La2Cl16,spaceGroup:Ccce,id:mp-771889} |
| RD_098989153068_000 | computation | Reference Data From Materials Project: {formula:TlCdCl3,spaceGroup:Pmnb,id:mp-28218} |
| RD_099020608779_000 | computation | Reference Data From Materials Project: {formula:CdBiS2Cl,spaceGroup:Pmnb,id:mp-558849} |
| RD_099601566796_000 | computation | Reference Data From Materials Project: {formula:Pb2CCl2O3,spaceGroup:P4/mbm,id:mp-504593} |
| RD_099698639338_000 | computation | Reference Data From Materials Project: {formula:Bi24Cl10O31,spaceGroup:P2/c,id:mp-560085} |
| RD_099708868091_000 | computation | Reference Data From Materials Project: {formula:SnS8(N2Cl)4,spaceGroup:Pc2_1b,id:mp-566296} |
| RD_099717609054_000 | computation | Reference Data From Materials Project: {formula:HfFeCl6,spaceGroup:P-31c,id:mp-28220} |
| RD_100114469121_000 | computation | Reference Data From Materials Project: {formula:CsCoCl3,spaceGroup:P6_3/mmc,id:mp-504708} |
| RD_100135346164_000 | computation | Reference Data From Materials Project: {formula:SnCl2,spaceGroup:P2_1/c,id:mp-29179} |
| RD_100895459794_000 | computation | Reference Data From Materials Project: {formula:Gd2SCl4,spaceGroup:C2/c,id:mp-865182} |
| RD_101004625425_000 | computation | Reference Data From Materials Project: {formula:TaP4S6Cl5,spaceGroup:P-1,id:mp-557016} |
| RD_101732698274_000 | computation | Reference Data From Materials Project: {formula:Sm4Cl6O,spaceGroup:P6_3mc,id:mp-28544} |
| RD_102122318439_000 | computation | Reference Data From Materials Project: {formula:BaBi4(ClO3)2,spaceGroup:I4/mmm,id:mp-560145} |
| RD_102385092901_000 | computation | Reference Data From Materials Project: {formula:Yb(ClO4)3,spaceGroup:P6_3/m,id:mp-561150} |
| RD_102682809068_000 | computation | Reference Data From Materials Project: {formula:Hg3Cl4O,spaceGroup:P2_13,id:mp-23333} |
| RD_102759640115_000 | computation | Reference Data From Materials Project: {formula:Cu3BiTe2ClO8,spaceGroup:Pcmn,id:mp-572778} |
| RD_102817351083_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2Cl9,spaceGroup:P6_3/mmc,id:mp-541742} |
| RD_102882125976_000 | computation | Reference Data From Materials Project: {formula:Re2Cl5O4,spaceGroup:P-1,id:mp-607464} |
| RD_103357459135_000 | computation | Reference Data From Materials Project: {formula:YbBa2B2ClO6,spaceGroup:P2_1/m,id:mp-556696} |
| RD_104422966111_000 | computation | Reference Data From Materials Project: {formula:ZnCl2,spaceGroup:P2_1/c,id:mp-571540} |
| RD_104565647099_000 | computation | Reference Data From Materials Project: {formula:S3N2Cl,spaceGroup:Pcab,id:mp-29311} |
| RD_104727685299_000 | computation | Reference Data From Materials Project: {formula:NaZn4H18SClO16,spaceGroup:P-3,id:mp-849796} |
| RD_104767135963_000 | computation | Reference Data From Materials Project: {formula:K2Cr3(ClF3)2,spaceGroup:P2_1/c,id:mp-566683} |
| RD_105241431031_000 | computation | Reference Data From Materials Project: {formula:K4Re2Cl10O,spaceGroup:I4/mmm,id:mp-557320} |
| RD_105867055887_000 | computation | Reference Data From Materials Project: {formula:Li4Be3As3ClO12,spaceGroup:P-43n,id:mp-560072} |
| RD_106507741675_000 | computation | Reference Data From Materials Project: {formula:PbCl2,spaceGroup:P4_2/mnm,id:mp-862871} |
| RD_106523184587_000 | computation | Reference Data From Materials Project: {formula:RbGaCl4,spaceGroup:Pmcn,id:mp-30231} |
| RD_106890153336_000 | computation | Reference Data From Materials Project: {formula:Ca5P3ClO12,spaceGroup:P6_3,id:mp-39460} |
| RD_107299231352_000 | computation | Reference Data From Materials Project: {formula:Na2TiCl4,spaceGroup:Pmcb,id:mp-29392} |
| RD_107576406215_000 | computation | Reference Data From Materials Project: {formula:Cd4P2Cl3,spaceGroup:Pa3,id:mp-29746} |
| RD_107838357829_000 | computation | Reference Data From Materials Project: {formula:CS3N5Cl,spaceGroup:P2_1/c,id:mp-558295} |
| RD_108097337129_000 | computation | Reference Data From Materials Project: {formula:Nd2NCl3,spaceGroup:Pnab,id:mp-28970} |
| RD_108135678606_000 | computation | Reference Data From Materials Project: {formula:Yb2LiCl5,spaceGroup:C2/c,id:mp-23421} |
| RD_108663829723_000 | computation | Reference Data From Materials Project: {formula:BaH4(ClO)2,spaceGroup:P2_1/c,id:mp-690703} |
| RD_108705684887_000 | computation | Reference Data From Materials Project: {formula:KFeCl3,spaceGroup:Pmnb,id:mp-23538} |
| RD_108964797320_000 | computation | Reference Data From Materials Project: {formula:CuCClO,spaceGroup:Pm2_1n,id:mp-562090} |
| RD_109027328604_000 | computation | Reference Data From Materials Project: {formula:CsCrClO3,spaceGroup:Pmcn,id:mp-605745} |
| RD_109387834777_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC10(ClO5)2,spaceGroup:P2_1/c,id:mp-637617} |
| RD_111018504195_000 | computation | Reference Data From Materials Project: {formula:CoH4C4(NCl2)2,spaceGroup:P2_1/c,id:mp-709540} |
| RD_111359223233_000 | computation | Reference Data From Materials Project: {formula:TaPNCl7,spaceGroup:P2_1/c,id:mp-570489} |
| RD_111968599993_000 | computation | Reference Data From Materials Project: {formula:AlBiTeCl4,spaceGroup:I-4,id:mp-628665} |
| RD_112070702906_000 | computation | Reference Data From Materials Project: {formula:Ba3Fe2Cl2O5,spaceGroup:I2_13,id:mp-565952} |
| RD_112134032145_000 | computation | Reference Data From Materials Project: {formula:FeCl2,spaceGroup:R-3m,id:mp-23229} |
| RD_112439048567_000 | computation | Reference Data From Materials Project: {formula:Rb2SeCl6,spaceGroup:Fm-3m,id:mp-27829} |
| RD_113050711045_000 | computation | Reference Data From Materials Project: {formula:AuCl3,spaceGroup:P2_1/c,id:mp-27647} |
| RD_113565737544_000 | computation | Reference Data From Materials Project: {formula:CdH12C2(NCl2)2,spaceGroup:Cmce,id:mp-698416} |
| RD_113585591749_000 | computation | Reference Data From Materials Project: {formula:ReH8(NCl3)2,spaceGroup:Fm-3m,id:mp-632724} |
| RD_113637716549_000 | computation | Reference Data From Materials Project: {formula:Cs2TiCl6,spaceGroup:Fm-3m,id:mp-27828} |
| RD_114498225527_000 | computation | Reference Data From Materials Project: {formula:PdCl2,spaceGroup:R-3,id:mp-29487} |
| RD_115143484595_000 | computation | Reference Data From Materials Project: {formula:CrCuH18N6Cl5,spaceGroup:Fd-3c,id:mp-24013} |
| RD_115814340329_000 | computation | Reference Data From Materials Project: {formula:TlMo2Cl7O2,spaceGroup:P-1,id:mp-566031} |
| RD_116522334284_000 | computation | Reference Data From Materials Project: {formula:Zr6NiCl15,spaceGroup:Im-3m,id:mp-653981} |
| RD_116763496390_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnCl4,spaceGroup:Pmnb,id:mp-608314} |
| RD_116859407492_000 | computation | Reference Data From Materials Project: {formula:Nd2Ti3(ClO4)2,spaceGroup:Pnab,id:mp-559560} |
| RD_117140329163_000 | computation | Reference Data From Materials Project: {formula:Sr25Cl52,spaceGroup:P-1,id:mp-531572} |
| RD_117380247283_000 | computation | Reference Data From Materials Project: {formula:Ga(BiCl)4,spaceGroup:P6_3,id:mp-569237} |
| RD_117780179215_000 | computation | Reference Data From Materials Project: {formula:Pr6S4N3Cl,spaceGroup:Pmnb,id:mp-556087} |
| RD_118253542427_000 | computation | Reference Data From Materials Project: {formula:Sr2C(NCl)2,spaceGroup:C2/m,id:mp-567655} |
| RD_118856531165_000 | computation | Reference Data From Materials Project: {formula:GaP3(NCl3)3,spaceGroup:P2_1/c,id:mp-683966} |
| RD_118926063231_000 | computation | Reference Data From Materials Project: {formula:KZr6CCl15,spaceGroup:Pcmm,id:mp-570066} |
| RD_119101712984_000 | computation | Reference Data From Materials Project: {formula:LiDy2Cl5,spaceGroup:C2/c,id:mp-28068} |
| RD_119360083765_000 | computation | Reference Data From Materials Project: {formula:Li4Ga3Si3ClO12,spaceGroup:P-43n,id:mp-554203} |
| RD_119972095141_000 | computation | Reference Data From Materials Project: {formula:Ba2LaCl7,spaceGroup:P2_1,id:mp-773111} |
| RD_120431967607_000 | computation | Reference Data From Materials Project: {formula:Ce3B2(ClO2)3,spaceGroup:P6_3/m,id:mp-680695} |
| RD_120555833437_000 | computation | Reference Data From Materials Project: {formula:H5ClO2,spaceGroup:P2_1/c,id:mp-24381} |
| RD_120572860863_000 | computation | Reference Data From Materials Project: {formula:Ru2S4Cl13,spaceGroup:P2_1/c,id:mp-653758} |
| RD_121036348555_000 | computation | Reference Data From Materials Project: {formula:FeH4(ClO)2,spaceGroup:C2/m,id:mp-504883} |
| RD_121518191432_000 | computation | Reference Data From Materials Project: {formula:HgH2C6(NCl2)2,spaceGroup:P2_1/c,id:mp-736545} |
| RD_122329356860_000 | computation | Reference Data From Materials Project: {formula:Sr5Cr3ClO12,spaceGroup:P6_3/m,id:mp-566234} |
| RD_122437123379_000 | computation | Reference Data From Materials Project: {formula:H13ClO6,spaceGroup:Pbcm,id:mp-720861} |
| RD_122577583290_000 | computation | Reference Data From Materials Project: {formula:Pr5Cl12,spaceGroup:P-3,id:mp-32644} |
| RD_123118465035_000 | computation | Reference Data From Materials Project: {formula:Ba9Cu7Cl2O15,spaceGroup:P6/mmm,id:mp-559813} |
| RD_123164308010_000 | computation | Reference Data From Materials Project: {formula:YbClF,spaceGroup:P4/nmm,id:mp-557483} |
| RD_123351203432_000 | computation | Reference Data From Materials Project: {formula:NaH2ClO5,spaceGroup:C2/c,id:mp-540550} |
| RD_123390482504_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P-31c,id:mp-567330} |
| RD_123663133469_000 | computation | Reference Data From Materials Project: {formula:K2CuH4(Cl2O)2,spaceGroup:P4_2/mnm,id:mp-696384} |
| RD_123911490809_000 | computation | Reference Data From Materials Project: {formula:SeS2(NCl)2,spaceGroup:P2_1/c,id:mp-561329} |
| RD_125122688877_000 | computation | ClRb 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_125530157488_000 | computation | Reference Data From Materials Project: {formula:FeS4N4Cl3,spaceGroup:P2_1/c,id:mp-557331} |
| RD_125928926603_000 | computation | Reference Data From Materials Project: {formula:RbCl,spaceGroup:Pm-3m,id:mp-23299} |
| RD_126133430641_000 | computation | Reference Data From Materials Project: {formula:H10C3NClO,spaceGroup:Pcmn,id:mp-554568} |
| RD_126760061823_000 | computation | Reference Data From Materials Project: {formula:Zr2Cl5,spaceGroup:Ia-3d,id:mp-648774} |
| RD_127459239911_000 | computation | Reference Data From Materials Project: {formula:Sr2CrClO4,spaceGroup:Pbcm,id:mp-693892} |
| RD_128148214540_000 | computation | Reference Data From Materials Project: {formula:SrHClO,spaceGroup:P6_3mc,id:mp-24066} |
| RD_128303412053_000 | computation | Reference Data From Materials Project: {formula:NiH14C3NCl3O2,spaceGroup:Pmcn,id:mp-600519} |
| RD_128313970379_000 | computation | Reference Data From Materials Project: {formula:RbCuCl3,spaceGroup:P6_3/mmc,id:mp-569526} |
| RD_128477011282_000 | computation | Reference Data From Materials Project: {formula:LiAl2H6ClO6,spaceGroup:P6_3/mcm,id:mp-643655} |
| RD_128626099722_000 | computation | Reference Data From Materials Project: {formula:Sr10P6ClO24F,spaceGroup:P2_1,id:mp-705932} |
| RD_129112328613_000 | computation | Reference Data From Materials Project: {formula:Nd14Cl32O,spaceGroup:R-3,id:mp-669495} |
| RD_129130422142_000 | computation | Reference Data From Materials Project: {formula:Bi3ClO4,spaceGroup:C2/c,id:mp-29558} |
| RD_129218248778_000 | computation | Reference Data From Materials Project: {formula:ReCl3O2,spaceGroup:Pmnn,id:mp-607436} |
| RD_129575977667_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-555726} |
| RD_129754289221_000 | computation | Reference Data From Materials Project: {formula:PaCl5,spaceGroup:C2/c,id:mp-27436} |
| RD_130097352264_000 | computation | Reference Data From Materials Project: {formula:CsTmSeCl2O3,spaceGroup:P2_1/c,id:mp-556414} |
| RD_130163642439_000 | computation | Reference Data From Materials Project: {formula:La5Sn3Cl,spaceGroup:P6_3/mcm,id:mp-30210} |
| RD_130867935410_000 | computation | Reference Data From Materials Project: {formula:AuS5N5Cl4,spaceGroup:P2_1/m,id:mp-561470} |
| RD_131355397606_000 | computation | Reference Data From Materials Project: {formula:Na4Al2Si6ClO24,spaceGroup:P1,id:mp-720655} |
| RD_131730714843_000 | computation | Reference Data From Materials Project: {formula:YbCl2,spaceGroup:Pcab,id:mp-23220} |
| RD_131799315491_000 | computation | Reference Data From Materials Project: {formula:SbSeCl7O,spaceGroup:P2_1/c,id:mp-572726} |
| RD_131891912329_000 | computation | Reference Data From Materials Project: {formula:LiCl,spaceGroup:Fm-3m,id:mp-22905} |
| RD_132092095788_000 | computation | Reference Data From Materials Project: {formula:CoH6(NCl)2,spaceGroup:Ibmm,id:mp-643913} |
| RD_132157266690_000 | computation | Reference Data From Materials Project: {formula:CdHg3C6S6(N3Cl)2,spaceGroup:R3c,id:mp-680331} |
| RD_132645120981_000 | computation | Reference Data From Materials Project: {formula:SbS2NCl6,spaceGroup:Immm,id:mp-555056} |
| RD_132696823377_000 | computation | ClK 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_133168313661_000 | computation | Reference Data From Materials Project: {formula:La3W(ClO2)3,spaceGroup:P6_3/m,id:mp-25727} |
| RD_133308318876_000 | computation | Reference Data From Materials Project: {formula:TeAs(ClF2)3,spaceGroup:P2_1/c,id:mp-556325} |
| RD_133570210956_000 | computation | Reference Data From Materials Project: {formula:Na2Ca3B5H2S2ClO18,spaceGroup:C2/c,id:mp-707645} |
| RD_133668513532_000 | computation | Reference Data From Materials Project: {formula:K(WCl3)3,spaceGroup:P-31m,id:mp-569185} |
| RD_134060300185_000 | computation | Reference Data From Materials Project: {formula:K2MnH4(Cl2O)2,spaceGroup:I-42m,id:mp-42264} |
| RD_134899785380_000 | computation | Reference Data From Materials Project: {formula:CdNi2H24(ClO2)6,spaceGroup:P3,id:mp-745186} |
| RD_135664266261_000 | computation | Reference Data From Materials Project: {formula:Hg6Cl3O2,spaceGroup:Ia-3d,id:mp-558260} |
| RD_136776634441_000 | computation | Reference Data From Materials Project: {formula:DyCl3,spaceGroup:Cmcm,id:mp-28448} |
| RD_137543472878_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P6_3/mcm,id:mp-571143} |
| RD_137669463568_000 | computation | Reference Data From Materials Project: {formula:KGaCl4,spaceGroup:P2_1/c,id:mp-30219} |
| RD_137703168486_000 | computation | Reference Data From Materials Project: {formula:W6CCl16,spaceGroup:Pcmn,id:mp-680486} |
| RD_137994115322_000 | computation | Reference Data From Materials Project: {formula:Ca3Ge(ClO2)2,spaceGroup:Pcmn,id:mp-555273} |
| RD_138228476200_000 | computation | Reference Data From Materials Project: {formula:K2Hg2SCl4O3,spaceGroup:P2_1/m,id:mp-559061} |
| RD_138359222006_000 | computation | Reference Data From Materials Project: {formula:Re2(PCl8)3,spaceGroup:P4_2/mbc,id:mp-29593} |
| RD_138913144026_000 | computation | Reference Data From Materials Project: {formula:H9PtN2ClO2,spaceGroup:P2_1/c,id:mp-733598} |
| RD_139057728582_000 | computation | Reference Data From Materials Project: {formula:HoMoClO4,spaceGroup:C2/m,id:mp-565801} |
| RD_139092183055_000 | computation | Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:I4/mmm,id:mp-23521} |
| RD_139909030052_000 | computation | Reference Data From Materials Project: {formula:Rb2NbCl6,spaceGroup:Fm-3m,id:mp-571513} |
| RD_139953764136_000 | computation | Reference Data From Materials Project: {formula:Rb2Cu(BrCl)2,spaceGroup:Cmce,id:mp-571638} |
| RD_140255442525_000 | computation | ClRb 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_140257829957_000 | computation | Reference Data From Materials Project: {formula:Ag2PdCl4,spaceGroup:Cmce,id:mp-28557} |
| RD_140371355978_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si9ClO24,spaceGroup:P1,id:mp-676431} |
| RD_140422108287_000 | computation | Reference Data From Materials Project: {formula:Ca5P3ClO12,spaceGroup:P6_3,id:mp-39460} |
| RD_140621440199_000 | computation | Reference Data From Materials Project: {formula:SiPb4(ClO)4,spaceGroup:P2_1/c,id:mp-561110} |
| RD_140754752149_000 | computation | Reference Data From Materials Project: {formula:C2SClO4F3,spaceGroup:P2_1/c,id:mp-555625} |
| RD_140789325779_000 | computation | Reference Data From Materials Project: {formula:ZrFeCl6,spaceGroup:P-31c,id:mp-28208} |
| RD_141225491955_000 | computation | Reference Data From Materials Project: {formula:CoCuH18N6Cl5,spaceGroup:Fd-3c,id:mp-23857} |
| RD_141284615783_000 | computation | ClCs 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_142035900295_000 | computation | Reference Data From Materials Project: {formula:MgCl2,spaceGroup:C2cm,id:mp-569626} |
| RD_142291755831_000 | computation | Reference Data From Materials Project: {formula:Cs2MgCl4,spaceGroup:Pmnb,id:mp-568909} |
| RD_142367910741_000 | computation | Reference Data From Materials Project: {formula:NdSn2P10Cl37O12,spaceGroup:P-1,id:mp-560060} |
| RD_142393522104_000 | computation | Reference Data From Materials Project: {formula:H8AuC2S2N4ClO4,spaceGroup:Pcca,id:mp-721059} |
| RD_143025477531_000 | computation | Reference Data From Materials Project: {formula:CdCl2,spaceGroup:R-3m,id:mp-22881} |
| RD_143277489976_000 | computation | Reference Data From Materials Project: {formula:TaSCl7O,spaceGroup:Pcmn,id:mp-560884} |
| RD_143339868146_000 | computation | Reference Data From Materials Project: {formula:Na15S5Cl(O5F)4,spaceGroup:P31m,id:mp-554285} |
| RD_143690809886_000 | computation | Reference Data From Materials Project: {formula:CoH22N7(ClO2)4,spaceGroup:Cm,id:mp-694994} |
| RD_144082992507_000 | computation | Reference Data From Materials Project: {formula:Cs2TiCl6,spaceGroup:Fm-3m,id:mp-27828} |
| RD_144159031382_000 | computation | Reference Data From Materials Project: {formula:Sr3LaCl9,spaceGroup:Pc,id:mp-771883} |
| RD_144189244410_000 | computation | Reference Data From Materials Project: {formula:CdCl2,spaceGroup:C2/m,id:mp-695850} |
| RD_144395419258_000 | computation | Reference Data From Materials Project: {formula:CdH8C2NCl3,spaceGroup:P2_1/c,id:mp-570587} |
| RD_144550064234_000 | computation | Reference Data From Materials Project: {formula:KGa2Cl7,spaceGroup:Pc2_1n,id:mp-680577} |
| RD_144747310064_000 | computation | Reference Data From Materials Project: {formula:FeN3ClO3,spaceGroup:P6_3mc,id:mp-566054} |
| RD_144806382918_000 | computation | Reference Data From Materials Project: {formula:Sm(ClO4)3,spaceGroup:P6_3/m,id:mp-772098} |
| RD_144946406354_000 | computation | Reference Data From Materials Project: {formula:CaReH4ClO6,spaceGroup:Cmcm,id:mp-866312} |
| RD_144968499512_000 | computation | Reference Data From Materials Project: {formula:Te2AuCl,spaceGroup:Cmcm,id:mp-27490} |
| RD_144976549913_000 | computation | Reference Data From Materials Project: {formula:KMoCl4O,spaceGroup:P2_1/c,id:mp-699552} |
| RD_145045326702_000 | computation | Reference Data From Materials Project: {formula:SCl2,spaceGroup:P2_12_12_1,id:mp-28128} |
| RD_145977151929_000 | computation | Reference Data From Materials Project: {formula:MgH6(NCl)2,spaceGroup:Ibmm,id:mp-697168} |
| RD_146421666775_000 | computation | Reference Data From Materials Project: {formula:KH18OsN6(ClO2)4,spaceGroup:R-3,id:mp-541901} |
| RD_146496278375_000 | computation | Reference Data From Materials Project: {formula:DySeClO3,spaceGroup:Pmnb,id:mp-558257} |
| RD_147038185603_000 | computation | Reference Data From Materials Project: {formula:Ba(AlCl4)2,spaceGroup:P2/c,id:mp-30023} |
| RD_147498550392_000 | computation | Reference Data From Materials Project: {formula:Cs7U8V2ClO32,spaceGroup:Pnmm,id:mp-705054} |
| RD_147547949082_000 | computation | Reference Data From Materials Project: {formula:MoPCl8O,spaceGroup:Pmcn,id:mp-652001} |
| RD_147837790688_000 | computation | Reference Data From Materials Project: {formula:AgSbC2N2(ClF3)2,spaceGroup:P2/c,id:mp-556201} |
| RD_147869854740_000 | computation | Reference Data From Materials Project: {formula:K2SnCl6,spaceGroup:Fm-3m,id:mp-23499} |
| RD_148030136662_000 | computation | Reference Data From Materials Project: {formula:Yb4Cl6O,spaceGroup:P6_3mc,id:mp-554831} |
| RD_148180029408_000 | computation | Reference Data From Materials Project: {formula:Ce4Si4N7ClO3,spaceGroup:P2_12_12_1,id:mp-686294} |
| RD_148546628919_000 | computation | Reference Data From Materials Project: {formula:VCl3O,spaceGroup:Pnma,id:mp-504820} |
| RD_149398104520_000 | computation | Reference Data From Materials Project: {formula:Re2Cl7O3,spaceGroup:P2_1/c,id:mp-672376} |
| RD_149675218723_000 | computation | Reference Data From Materials Project: {formula:H5N2ClO4,spaceGroup:C2/c,id:mp-24370} |
| RD_149933401596_000 | computation | Reference Data From Materials Project: {formula:GdCuSe2ClO6,spaceGroup:P-1,id:mp-554419} |
| RD_150066154218_000 | computation | Reference Data From Materials Project: {formula:KClO4,spaceGroup:Pmcn,id:mp-23526} |
| RD_150181951369_000 | computation | Reference Data From Materials Project: {formula:AsSe(ClF2)3,spaceGroup:P2_1/c,id:mp-554706} |
| RD_150748072337_000 | computation | Reference Data From Materials Project: {formula:CsSnCl3,spaceGroup:P2_1/c,id:mp-27394} |
| RD_150932358974_000 | computation | Reference Data From Materials Project: {formula:Sr5P3ClO12,spaceGroup:P6_3/m,id:mp-23121} |
| RD_151007350117_000 | computation | Reference Data From Materials Project: {formula:RhC2ClO2,spaceGroup:I-42d,id:mp-654105} |
| RD_151107725132_000 | computation | Reference Data From Materials Project: {formula:MnC5ClO5,spaceGroup:Pcmn,id:mp-623924} |
| RD_151196963793_000 | computation | ClK 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_151474182387_000 | computation | Reference Data From Materials Project: {formula:NbTlCl4O,spaceGroup:Pcab,id:mp-561523} |
| RD_151722302877_000 | computation | Reference Data From Materials Project: {formula:Cs4Ru2Cl10O,spaceGroup:Pcab,id:mp-679984} |
| RD_151863256469_000 | computation | Reference Data From Materials Project: {formula:Li2CoCl4,spaceGroup:P4_122,id:mp-677135} |
| RD_151938947469_000 | computation | Reference Data From Materials Project: {formula:Rb6Pb5Cl16,spaceGroup:C2/m,id:mp-674972} |
| RD_152634661257_000 | computation | Reference Data From Materials Project: {formula:Gd5(C2Cl)3,spaceGroup:C2/m,id:mp-866789} |
| RD_153453661799_000 | computation | Reference Data From Materials Project: {formula:CaBiClO2,spaceGroup:P2_1/m,id:mp-553025} |
| RD_153478189079_000 | computation | Reference Data From Materials Project: {formula:LiW6CCl18,spaceGroup:P6_3/m,id:mp-571612} |
| RD_154456367281_000 | computation | Reference Data From Materials Project: {formula:Sb8Cl2O11,spaceGroup:P2_1/c,id:mp-758203} |
| RD_155300419943_000 | computation | Reference Data From Materials Project: {formula:PAuCl4,spaceGroup:P2_1/c,id:mp-23355} |
| RD_155855922913_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-555726} |
| RD_156024765586_000 | computation | Reference Data From Materials Project: {formula:InGa2Cl7,spaceGroup:Pc2_1n,id:mp-571379} |
| RD_156341535122_000 | computation | Reference Data From Materials Project: {formula:SmH2ClO2,spaceGroup:Pnma,id:mp-757145} |
| RD_157052496359_000 | computation | Reference Data From Materials Project: {formula:Na3Nd5Cl18,spaceGroup:P-6,id:mp-675555} |
| RD_157234653704_000 | computation | Reference Data From Materials Project: {formula:Mg2MnH24(ClO2)6,spaceGroup:P31c,id:mp-744644} |
| RD_157279435537_000 | computation | Reference Data From Materials Project: {formula:La14C14Cl9,spaceGroup:Pc,id:mp-570240} |
| RD_157810100053_000 | computation | Reference Data From Materials Project: {formula:CsSmCl3,spaceGroup:Pm-3m,id:mp-567939} |
| RD_158084791134_000 | computation | Reference Data From Materials Project: {formula:Hf(TeCl6)2,spaceGroup:R-3c,id:mp-651409} |
| RD_158207590973_000 | computation | Reference Data From Materials Project: {formula:PtCl2,spaceGroup:R-3m,id:mp-23290} |
| RD_158218022720_000 | computation | Reference Data From Materials Project: {formula:Cs2NaErCl6,spaceGroup:Fm-3m,id:mp-580589} |
| RD_158254854729_000 | computation | Reference Data From Materials Project: {formula:Ba2ScCl7,spaceGroup:P2_1,id:mp-573888} |
| RD_158340582978_000 | computation | Reference Data From Materials Project: {formula:CuH8C2(N6Cl)2,spaceGroup:P2_1/c,id:mp-568659} |
| RD_158576694029_000 | computation | Reference Data From Materials Project: {formula:Cs2PbCl6,spaceGroup:Fm-3m,id:mp-23425} |
| RD_158829727157_000 | computation | ClK 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_158962619742_000 | computation | Reference Data From Materials Project: {formula:Yb3Si2ClO8,spaceGroup:Pbnm,id:mp-613785} |
| RD_159043125544_000 | computation | Reference Data From Materials Project: {formula:Ba4Cl6O,spaceGroup:P6_3mc,id:mp-23063} |
| RD_159382969935_000 | computation | Reference Data From Materials Project: {formula:MoH2Cl2O3,spaceGroup:Pmn2_1,id:mp-743614} |
| RD_160158663246_000 | computation | Reference Data From Materials Project: {formula:ZnH12N4(ClO4)2,spaceGroup:F-43m,id:mp-23998} |
| RD_160331272800_000 | computation | Reference Data From Materials Project: {formula:RuH24C7S3NCl3O4,spaceGroup:P2_1/c,id:mp-738597} |
| RD_160756780738_000 | computation | Reference Data From Materials Project: {formula:La3C3Cl2,spaceGroup:P2_1/c,id:mp-570942} |
| RD_161455721812_000 | computation | Reference Data From Materials Project: {formula:Cs2CuCl4,spaceGroup:Pmnb,id:mp-616439} |
| RD_161987855564_000 | computation | Reference Data From Materials Project: {formula:AuCl,spaceGroup:I4_1/amd,id:mp-32780} |
| RD_162740546263_000 | computation | ClRb 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_163036755194_000 | computation | Reference Data From Materials Project: {formula:RbCrClO3,spaceGroup:P2_1/c,id:mp-566299} |
| RD_163150046838_000 | computation | Reference Data From Materials Project: {formula:FeTe2ClO5,spaceGroup:P2_1/c,id:mp-569390} |
| RD_163199174085_000 | computation | Reference Data From Materials Project: {formula:SbCNCl6,spaceGroup:Pcmn,id:mp-570727} |
| RD_163245324937_000 | computation | Reference Data From Materials Project: {formula:LaCl3,spaceGroup:P6_3/m,id:mp-22896} |
| RD_163245791401_000 | computation | Reference Data From Materials Project: {formula:TlCoCl3,spaceGroup:Pcab,id:mp-567620} |
| RD_163492497113_000 | computation | Reference Data From Materials Project: {formula:P6H26N7ClO19,spaceGroup:P-1,id:mp-706305} |
| RD_163510523836_000 | computation | Reference Data From Materials Project: {formula:Cs7Np3(Cl2O)6,spaceGroup:I-43d,id:mp-585476} |
| RD_163787677971_000 | computation | Reference Data From Materials Project: {formula:TeH20C6(NCl3)2,spaceGroup:Pa3,id:mp-570177} |
| RD_164391446673_000 | computation | Reference Data From Materials Project: {formula:CaCl2,spaceGroup:Pmnn,id:mp-23214} |
| RD_164592535138_000 | computation | Reference Data From Materials Project: {formula:Na3Nd5Cl15,spaceGroup:P-1,id:mp-674645} |
| RD_164795309288_000 | computation | Reference Data From Materials Project: {formula:CsLiCl2,spaceGroup:P4/nmm,id:mp-23364} |
| RD_165193777310_000 | computation | Reference Data From Materials Project: {formula:NpCl3,spaceGroup:P6_3/m,id:mp-23278} |
| RD_165466102522_000 | computation | Reference Data From Materials Project: {formula:Cs2Lu7CCl18,spaceGroup:R-3,id:mp-569387} |
| RD_165899076144_000 | computation | Reference Data From Materials Project: {formula:WS9Cl4,spaceGroup:P-42_1c,id:mp-29051} |
| RD_166174845741_000 | computation | Reference Data From Materials Project: {formula:SmMnSe2ClO6,spaceGroup:P-1,id:mp-565886} |
| RD_166812713759_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:Pnma,id:mp-771967} |
| RD_167010454871_000 | computation | Reference Data From Materials Project: {formula:CsCrCl3,spaceGroup:C2/m,id:mp-29616} |
| RD_167160086364_000 | computation | Reference Data From Materials Project: {formula:VCl3,spaceGroup:R-3,id:mp-28117} |
| RD_167283302172_000 | computation | Reference Data From Materials Project: {formula:K2TiCl6,spaceGroup:Fm-3m,id:mp-27839} |
| RD_167387591759_000 | computation | Reference Data From Materials Project: {formula:Cu3Se2(ClO3)2,spaceGroup:P-1,id:mp-557946} |
| RD_167765105039_000 | computation | Reference Data From Materials Project: {formula:Hf3(Bi5Cl9)2,spaceGroup:P6_3,id:mp-530409} |
| RD_168539036268_000 | computation | Reference Data From Materials Project: {formula:Re(AgCl3)2,spaceGroup:R-3,id:mp-23472} |
| RD_169098570365_000 | computation | Reference Data From Materials Project: {formula:K4V5CuClO15,spaceGroup:P4,id:mp-566625} |
| RD_169561906250_000 | computation | Reference Data From Materials Project: {formula:Al(ICl2)3,spaceGroup:C2/c,id:mp-672352} |
| RD_169759205332_000 | computation | Reference Data From Materials Project: {formula:Ba2MnNiClF7,spaceGroup:P2_1/m,id:mp-565327} |
| RD_170067989585_000 | computation | Reference Data From Materials Project: {formula:La(ClO4)3,spaceGroup:P6_3/m,id:mp-768419} |
| RD_170395378803_000 | computation | Reference Data From Materials Project: {formula:RbCl,spaceGroup:Fm-3m,id:mp-23295} |
| RD_170833586568_000 | computation | Reference Data From Materials Project: {formula:InC6(NCl3)2,spaceGroup:I4_1/acd,id:mp-865009} |
| RD_170854019077_000 | computation | ClNa 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_170995545723_000 | computation | Reference Data From Materials Project: {formula:Sr7(H6Cl)2,spaceGroup:P-6,id:mp-23827} |
| RD_171174444447_000 | computation | Reference Data From Materials Project: {formula:Na2UCl6,spaceGroup:P-3m1,id:mp-570955} |
| RD_171275782312_000 | computation | Reference Data From Materials Project: {formula:W2Se17Cl12,spaceGroup:P-1,id:mp-541510} |
| RD_171449453492_000 | computation | Reference Data From Materials Project: {formula:ZrHg3(SeCl3)2,spaceGroup:P2_1/c,id:mp-570520} |
| RD_171520841027_000 | computation | Reference Data From Materials Project: {formula:Li5NCl2,spaceGroup:R-3m,id:mp-29151} |
| RD_171663551915_000 | computation | ClK 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_172505768068_000 | computation | Reference Data From Materials Project: {formula:SbS4N4Cl5,spaceGroup:P2_1/c,id:mp-554153} |
| RD_172560453074_000 | computation | Reference Data From Materials Project: {formula:Ca2PClO4,spaceGroup:Pbcm,id:mp-554081} |
| RD_173200879663_000 | computation | Reference Data From Materials Project: {formula:SClO2F,spaceGroup:Pc2_1b,id:mp-554012} |
| RD_173389946397_000 | computation | Reference Data From Materials Project: {formula:RbCrCl3,spaceGroup:C2/c,id:mp-30027} |
| RD_173697376511_000 | computation | Reference Data From Materials Project: {formula:PdC2ClO2,spaceGroup:I-42d,id:mp-615537} |
| RD_173788447680_000 | computation | ClK 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_174097146284_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Cl12,spaceGroup:C2/c,id:mp-768972} |
| RD_174142055195_000 | computation | Reference Data From Materials Project: {formula:Tl2WCl6,spaceGroup:Fm-3m,id:mp-29556} |
| RD_174894351876_000 | computation | Reference Data From Materials Project: {formula:Al2CdCl8,spaceGroup:Pc,id:mp-28361} |
| RD_175052818377_000 | computation | Reference Data From Materials Project: {formula:KClO3,spaceGroup:P2_1/m,id:mp-23022} |
| RD_175445571869_000 | computation | Reference Data From Materials Project: {formula:PH6C2S2N(ClO2)2,spaceGroup:P2_1/c,id:mp-555563} |
| RD_175913169377_000 | computation | Reference Data From Materials Project: {formula:TlCl,spaceGroup:Fm-3m,id:mp-569639} |
| RD_176033973768_000 | computation | Reference Data From Materials Project: {formula:CuHClO,spaceGroup:P2_1/c,id:mp-696956} |
| RD_176304264425_000 | computation | Reference Data From Materials Project: {formula:SbP(Cl3O)2,spaceGroup:P2_1/c,id:mp-554847} |
| RD_177193269543_000 | computation | Reference Data From Materials Project: {formula:CoCl2,spaceGroup:R-3m,id:mp-23240} |
| RD_177340715692_000 | computation | ClLi 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_178096811112_000 | computation | Reference Data From Materials Project: {formula:InClO,spaceGroup:Pmmn,id:mp-27702} |
| RD_178726102405_000 | computation | Reference Data From Materials Project: {formula:Os(SCl6)2,spaceGroup:R-3m,id:mp-28865} |
| RD_178823465582_000 | computation | Reference Data From Materials Project: {formula:SbClF8,spaceGroup:P-1,id:mp-27314} |
| RD_179283204990_000 | computation | Reference Data From Materials Project: {formula:Dy(AlCl4)3,spaceGroup:P3_112,id:mp-28714} |
| RD_179620258304_000 | computation | Reference Data From Materials Project: {formula:K4MnCl6,spaceGroup:Im-3m,id:mp-27901} |
| RD_179630434237_000 | computation | Reference Data From Materials Project: {formula:FeS3N2Cl5,spaceGroup:P2_1/c,id:mp-554079} |
| RD_179745373166_000 | computation | Reference Data From Materials Project: {formula:YSeCl,spaceGroup:F-43m,id:mp-962058} |
| RD_180385449776_000 | computation | Reference Data From Materials Project: {formula:H2C3(N2Cl)2,spaceGroup:P2_1/c,id:mp-698476} |
| RD_180824171657_000 | computation | Reference Data From Materials Project: {formula:Bi(Mo2Cl5)3,spaceGroup:C2/c,id:mp-679989} |
| RD_180920456658_000 | computation | Reference Data From Materials Project: {formula:TlClO3,spaceGroup:R3m,id:mp-29738} |
| RD_181191989643_000 | computation | Reference Data From Materials Project: {formula:Li2ZnCl4,spaceGroup:Fd-3m,id:mp-22961} |
| RD_181536621241_000 | computation | Reference Data From Materials Project: {formula:B2AsCl2,spaceGroup:P-1,id:mp-29028} |
| RD_181763859752_000 | computation | Reference Data From Materials Project: {formula:CsCuCl3,spaceGroup:P6_3mc,id:mp-567366} |
| RD_181825501617_000 | computation | Reference Data From Materials Project: {formula:TlBCl2,spaceGroup:F-43m,id:mp-631519} |
| RD_182552436498_000 | computation | Reference Data From Materials Project: {formula:Sc7Cl12,spaceGroup:R-3,id:mp-23186} |
| RD_182961772062_000 | computation | Reference Data From Materials Project: {formula:SbP3C(NCl5)3,spaceGroup:P-1,id:mp-648363} |
| RD_182986062656_000 | computation | Reference Data From Materials Project: {formula:SnH6Cl4O3,spaceGroup:P2_1/c,id:mp-705479} |
| RD_183052561308_000 | computation | Reference Data From Materials Project: {formula:Re2SnC10(ClO5)2,spaceGroup:P2_1/c,id:mp-652791} |
| RD_183075456082_000 | computation | Reference Data From Materials Project: {formula:GaH12C4NCl3,spaceGroup:Pa3,id:mp-600257} |
| RD_183396725974_000 | computation | Reference Data From Materials Project: {formula:C2SNCl2F5,spaceGroup:P2_1/c,id:mp-559455} |
| RD_183435751274_000 | computation | Reference Data From Materials Project: {formula:Re2PCl,spaceGroup:F-43m,id:mp-631413} |
| RD_183570942828_000 | computation | Reference Data From Materials Project: {formula:Cs5Te3H4NCl18,spaceGroup:P3m1,id:mp-682548} |
| RD_183621295181_000 | computation | Reference Data From Materials Project: {formula:AgCl,spaceGroup:Fm-3m,id:mp-22922} |
| RD_183890426805_000 | computation | Reference Data From Materials Project: {formula:CrCl3,spaceGroup:R-3,id:mp-567504} |
| RD_183893006379_000 | computation | Reference Data From Materials Project: {formula:Ce3Ga4Cl,spaceGroup:I4/mcm,id:mp-30278} |
| RD_183997153814_000 | computation | Reference Data From Materials Project: {formula:KNa22C2S9ClO42,spaceGroup:P6_3/m,id:mp-23660} |
| RD_184255270429_000 | computation | Reference Data From Materials Project: {formula:K2Nb3Cl7O5,spaceGroup:C2/c,id:mp-559790} |
| RD_184581375785_000 | computation | Reference Data From Materials Project: {formula:ZrCl3,spaceGroup:P-31m,id:mp-569391} |
| RD_185094055600_000 | computation | Reference Data From Materials Project: {formula:Na2Zr12B2I5Cl23,spaceGroup:Pc,id:mp-532604} |
| RD_185421640675_000 | computation | Reference Data From Materials Project: {formula:CaH4NClO5,spaceGroup:Pbca,id:mp-720586} |
| RD_185489401309_000 | computation | Reference Data From Materials Project: {formula:Rb3ClO,spaceGroup:Pm-3m,id:mp-754892} |
| RD_185757568783_000 | computation | Reference Data From Materials Project: {formula:Tm(ClO4)3,spaceGroup:P6_3/m,id:mp-778001} |
| RD_185860838359_000 | computation | Reference Data From Materials Project: {formula:CCl2O,spaceGroup:I4_1/a,id:mp-27727} |
| RD_186374651636_000 | computation | Reference Data From Materials Project: {formula:CsLi3Cl4,spaceGroup:Ccmm,id:mp-571666} |
| RD_186649558883_000 | computation | Reference Data From Materials Project: {formula:Mg3B7ClO13,spaceGroup:F-43c,id:mp-23617} |
| RD_186716697052_000 | computation | Reference Data From Materials Project: {formula:Si3Cl8,spaceGroup:F-43c,id:mp-27189} |
| RD_186867173832_000 | computation | Reference Data From Materials Project: {formula:PuClO,spaceGroup:P4/nmm,id:mp-27981} |
| RD_186948018604_000 | computation | Reference Data From Materials Project: {formula:Ag2H21N7(ClO4)2,spaceGroup:P1,id:mp-686742} |
| RD_187613523274_000 | computation | Reference Data From Materials Project: {formula:ZrP2NCl11,spaceGroup:Cmce,id:mp-570966} |
| RD_187962583468_000 | computation | Reference Data From Materials Project: {formula:Ba3Zr6BeCl18,spaceGroup:R-3c,id:mp-569563} |
| RD_188011200580_000 | computation | Reference Data From Materials Project: {formula:BCl(OF2)2,spaceGroup:Cc,id:mp-754459} |
| RD_188026585112_000 | computation | Reference Data From Materials Project: {formula:RuClF8,spaceGroup:Pbcb,id:mp-28437} |
| RD_188198106039_000 | computation | Reference Data From Materials Project: {formula:CsAuCl3,spaceGroup:Pm-3m,id:mp-23026} |
| RD_188297293110_000 | computation | Reference Data From Materials Project: {formula:Ag5Te2Cl,spaceGroup:P2_1/c,id:mp-569467} |
| RD_188750190553_000 | computation | Reference Data From Materials Project: {formula:Pr2Ti3(ClO4)2,spaceGroup:Pnab,id:mp-554363} |
| RD_188813901857_000 | computation | Reference Data From Materials Project: {formula:EuCs2KCl6,spaceGroup:Fm-3m,id:mp-579605} |
| RD_189175765636_000 | computation | Reference Data From Materials Project: {formula:HPbClO,spaceGroup:Pcmn,id:mp-696701} |
| RD_189230067841_000 | computation | Reference Data From Materials Project: {formula:Al2NiCl8,spaceGroup:C2/c,id:mp-605912} |
| RD_189354802390_000 | computation | Reference Data From Materials Project: {formula:Tl3PbCl5,spaceGroup:P4_1,id:mp-30519} |
| RD_189696714261_000 | computation | Reference Data From Materials Project: {formula:Nd3U(ClO2)3,spaceGroup:P6_3/m,id:mp-558533} |
| RD_189849825786_000 | computation | Reference Data From Materials Project: {formula:Rb2MnCl6,spaceGroup:Fm-3m,id:mp-571648} |
| RD_189892262315_000 | computation | Reference Data From Materials Project: {formula:RbCuCl3,spaceGroup:C2/c,id:mp-568857} |
| RD_190041324876_000 | computation | Reference Data From Materials Project: {formula:SmHIClO13,spaceGroup:P2_1/c,id:mp-779015} |
| RD_190292051029_000 | computation | Reference Data From Materials Project: {formula:SeCl4,spaceGroup:P-43n,id:mp-667320} |
| RD_190401835020_000 | computation | Reference Data From Materials Project: {formula:MoCl3,spaceGroup:C2/m,id:mp-22853} |
| RD_191007096142_000 | computation | Reference Data From Materials Project: {formula:Na13Ca7S12Cl2O48F,spaceGroup:P1,id:mp-695559} |
| RD_191281008755_000 | computation | ClCs 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_191367183715_000 | computation | Reference Data From Materials Project: {formula:Mo2NCl7,spaceGroup:P-1,id:mp-542135} |
| RD_192439013903_000 | computation | Reference Data From Materials Project: {formula:Pd(SeCl3)2,spaceGroup:C2/c,id:mp-28175} |
| RD_192589575989_000 | computation | Reference Data From Materials Project: {formula:NClO,spaceGroup:Pcmn,id:mp-505727} |
| RD_193040563329_000 | computation | Reference Data From Materials Project: {formula:TbBi2ClO4,spaceGroup:P4/mmm,id:mp-547125} |
| RD_193755749500_000 | computation | Reference Data From Materials Project: {formula:CuCl,spaceGroup:Fm-3m,id:mp-571386} |
| RD_193873872548_000 | computation | Reference Data From Materials Project: {formula:K3Mo2Cl9,spaceGroup:P6_3/m,id:mp-620069} |
| RD_194223695313_000 | computation | Reference Data From Materials Project: {formula:CsCdCl3,spaceGroup:Pm-3m,id:mp-568544} |
| RD_194393497931_000 | computation | Reference Data From Materials Project: {formula:TiHg6P4Cl7,spaceGroup:Pa3,id:mp-570405} |
| RD_194519380323_000 | computation | Reference Data From Materials Project: {formula:Ho(ClO4)3,spaceGroup:R3c,id:mp-770754} |
| RD_194541483902_000 | computation | Reference Data From Materials Project: {formula:CsPdCl3,spaceGroup:Imcb,id:mp-29882} |
| RD_194641882066_000 | computation | Reference Data From Materials Project: {formula:Hg(Mo3Cl7)2,spaceGroup:Pn3,id:mp-27779} |
| RD_194687430065_000 | computation | Reference Data From Materials Project: {formula:TlRe3(S2Cl)2,spaceGroup:P-1,id:mp-560005} |
| RD_195307601518_000 | computation | Reference Data From Materials Project: {formula:EuH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-867952} |
| RD_195465179057_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-23330} |
| RD_195641977426_000 | computation | Reference Data From Materials Project: {formula:LaWClO4,spaceGroup:Pcmn,id:mp-565839} |
| RD_195708604976_000 | computation | Reference Data From Materials Project: {formula:S3N3ClO2,spaceGroup:C2/c,id:mp-558667} |
| RD_196411503185_000 | computation | Reference Data From Materials Project: {formula:RbMnCl3,spaceGroup:P6_3/mmc,id:mp-569309} |
| RD_196465544595_000 | computation | Reference Data From Materials Project: {formula:CuSe2Cl,spaceGroup:P2_1/c,id:mp-31038} |
| RD_196536527173_000 | computation | Reference Data From Materials Project: {formula:Nb3H12C4NCl9,spaceGroup:P-3m1,id:mp-569921} |
| RD_196630375449_000 | computation | Reference Data From Materials Project: {formula:Ca10P6ClO24F,spaceGroup:P3,id:mp-686571} |
| RD_196856405452_000 | computation | Reference Data From Materials Project: {formula:PCl3,spaceGroup:Pbnm,id:mp-23230} |
| RD_197255800076_000 | computation | Reference Data From Materials Project: {formula:Zr6NCl15,spaceGroup:Ia-3d,id:mp-531184} |
| RD_197418502242_000 | computation | Reference Data From Materials Project: {formula:RbClO4,spaceGroup:F-43m,id:mp-550759} |
| RD_198046843833_000 | computation | Reference Data From Materials Project: {formula:SbCl4F,spaceGroup:I-4,id:mp-23412} |
| RD_198985993314_000 | computation | Reference Data From Materials Project: {formula:Gd2CCl,spaceGroup:R-3m,id:mp-28638} |
| RD_199674646446_000 | computation | Reference Data From Materials Project: {formula:Ba5Cu4ClF17,spaceGroup:P-62m,id:mp-559141} |
| RD_199892505328_000 | computation | Reference Data From Materials Project: {formula:Na3InCl6,spaceGroup:P-31c,id:mp-23503} |
| RD_200084561357_000 | computation | Reference Data From Materials Project: {formula:TiSi4(NCl7)2,spaceGroup:P2_12_12_1,id:mp-679971} |
| RD_200759146118_000 | computation | Reference Data From Materials Project: {formula:WCl6,spaceGroup:R-3,id:mp-571518} |
| RD_200763955151_000 | computation | Reference Data From Materials Project: {formula:ZrTcCl,spaceGroup:F-43m,id:mp-631405} |
| RD_200953866429_000 | computation | Reference Data From Materials Project: {formula:Ba3(ClO)2,spaceGroup:Pnma,id:mp-756978} |
| RD_201099566804_000 | computation | Reference Data From Materials Project: {formula:Ba5Os3ClO15,spaceGroup:P6_3cm,id:mp-554501} |
| RD_201191973758_000 | computation | Reference Data From Materials Project: {formula:Ag2NClO3,spaceGroup:Pmnb,id:mp-557303} |
| RD_201639680586_000 | computation | Reference Data From Materials Project: {formula:Al13Si5H18ClO38,spaceGroup:F-43m,id:mp-706657} |
| RD_202187890690_000 | computation | Reference Data From Materials Project: {formula:CuH12N2(Cl2O)2,spaceGroup:P4_2/mnm,id:mp-604996} |
| RD_202234820329_000 | computation | Reference Data From Materials Project: {formula:Cs2TaCl6,spaceGroup:Fm-3m,id:mp-569885} |
| RD_202287561027_000 | computation | Reference Data From Materials Project: {formula:Cu5Se2(ClO4)2,spaceGroup:P2_1/c,id:mp-554163} |
| RD_202452454470_000 | computation | Reference Data From Materials Project: {formula:Cd2AsCl2,spaceGroup:P2_1/c,id:mp-27776} |
| RD_202764422453_000 | computation | Reference Data From Materials Project: {formula:VH12(ClO2)3,spaceGroup:P2_1/c,id:mp-25624} |
| RD_203053140973_000 | computation | Reference Data From Materials Project: {formula:Co5Te4(ClO6)2,spaceGroup:C2/c,id:mp-687152} |
| RD_203847634015_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH8S2Cl(O6F)2,spaceGroup:I4/m,id:mp-643446} |
| RD_204139405459_000 | computation | Reference Data From Materials Project: {formula:RbFeH4Cl3O2,spaceGroup:Pcca,id:mp-745034} |
| RD_204552468062_000 | computation | Reference Data From Materials Project: {formula:Ho(AlCl4)3,spaceGroup:P3_112,id:mp-29796} |
| RD_204870656358_000 | computation | Reference Data From Materials Project: {formula:Na2Al2S3(Cl4O3)2,spaceGroup:P2_1/c,id:mp-648140} |
| RD_205566163572_000 | computation | Reference Data From Materials Project: {formula:K2Mn(NbCl3)6,spaceGroup:R-3,id:mp-570972} |
| RD_205743051209_000 | computation | Reference Data From Materials Project: {formula:Na2PdCl4,spaceGroup:P4/ncc,id:mp-29359} |
| RD_205826163480_000 | computation | Reference Data From Materials Project: {formula:Ca2BClO3,spaceGroup:P2_1/c,id:mp-554263} |
| RD_205880727670_000 | computation | Reference Data From Materials Project: {formula:ZrCuH8C2NCl6,spaceGroup:P2_1/c,id:mp-569292} |
| RD_207535860421_000 | computation | Reference Data From Materials Project: {formula:K3W2Cl9,spaceGroup:P6_3/m,id:mp-27506} |
| RD_207646108367_000 | computation | Reference Data From Materials Project: {formula:ZrNCl,spaceGroup:R-3m,id:mp-568592} |
| RD_208325071443_000 | computation | Reference Data From Materials Project: {formula:CuH4C2S2N2Cl,spaceGroup:Pbca,id:mp-721604} |
| RD_208747932292_000 | computation | Reference Data From Materials Project: {formula:YClO,spaceGroup:P4/nmm,id:mp-27985} |
| RD_208991057072_000 | computation | Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:Cmce,id:mp-674159} |
| RD_209058811411_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2Cl9,spaceGroup:P6_3/mmc,id:mp-541742} |
| RD_209155749149_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnCl3,spaceGroup:Pc,id:mp-676317} |
| RD_209829324861_000 | computation | Reference Data From Materials Project: {formula:Cs2TeCl6,spaceGroup:Fm-3m,id:mp-23465} |
| RD_209947478270_000 | computation | Reference Data From Materials Project: {formula:Cs2PtCl6,spaceGroup:Fm-3m,id:mp-23406} |
| RD_210211244219_000 | computation | Reference Data From Materials Project: {formula:P2CN3Cl5,spaceGroup:Pcab,id:mp-662643} |
| RD_210328206604_000 | computation | Reference Data From Materials Project: {formula:AlP3(NCl3)3,spaceGroup:P2_1nm,id:mp-683949} |
| RD_210617649618_000 | computation | Reference Data From Materials Project: {formula:MgCl2,spaceGroup:R-3m,id:mp-23210} |
| RD_210626612229_000 | computation | Reference Data From Materials Project: {formula:Li6CoCl8,spaceGroup:Fm-3m,id:mp-505391} |
| RD_211283367536_000 | computation | Reference Data From Materials Project: {formula:Cs2UCl6,spaceGroup:P-3m1,id:mp-23077} |
| RD_211488717943_000 | computation | Reference Data From Materials Project: {formula:Sr5V3ClO12,spaceGroup:P6_3/m,id:mp-705168} |
| RD_212074753619_000 | computation | Reference Data From Materials Project: {formula:AlCuH28S2ClO22,spaceGroup:P-1,id:mp-706670} |
| RD_212866601108_000 | computation | Reference Data From Materials Project: {formula:PuCl3,spaceGroup:P6_3/m,id:mp-22918} |
| RD_212976442596_000 | computation | Reference Data From Materials Project: {formula:Rb2PtCl6,spaceGroup:Fm-3m,id:mp-23350} |
| RD_213596601190_000 | computation | Reference Data From Materials Project: {formula:ThNCl,spaceGroup:P4/nmm,id:mp-28065} |
| RD_214067740116_000 | computation | Reference Data From Materials Project: {formula:Re2PCl13,spaceGroup:P2_1/m,id:mp-29878} |
| RD_214667697358_000 | computation | Reference Data From Materials Project: {formula:Sb2Cl5F4,spaceGroup:C2/c,id:mp-680240} |
| RD_214787513503_000 | computation | Reference Data From Materials Project: {formula:Hg12SbBr(ClO3)2,spaceGroup:P3,id:mp-642625} |
| RD_214991313424_000 | computation | Reference Data From Materials Project: {formula:Sm(ClO4)3,spaceGroup:P6_3/m,id:mp-772098} |
| RD_215253570277_000 | computation | Reference Data From Materials Project: {formula:K2CoCl4,spaceGroup:Cc,id:mp-654372} |
| RD_215598256182_000 | computation | Reference Data From Materials Project: {formula:Rb4CdCl6,spaceGroup:R-3c,id:mp-22930} |
| RD_215632305142_000 | computation | Reference Data From Materials Project: {formula:Cd10As6HClO25,spaceGroup:P2_1,id:mp-690912} |
| RD_215843608451_000 | computation | Reference Data From Materials Project: {formula:Tb8CrTe13Cl,spaceGroup:Cmc2_1,id:mp-570277} |
| RD_216098744508_000 | computation | Reference Data From Materials Project: {formula:CsRuH18N6(ClO2)4,spaceGroup:R-3,id:mp-24110} |
| RD_216246355679_000 | computation | Reference Data From Materials Project: {formula:Na3MgC2ClO6,spaceGroup:Fd3,id:mp-23653} |
| RD_216640028718_000 | computation | Reference Data From Materials Project: {formula:Mo2Cl8O,spaceGroup:P2/c,id:mp-653062} |
| RD_217073865723_000 | computation | Reference Data From Materials Project: {formula:NaH6ClO5,spaceGroup:P-1,id:mp-23986} |
| RD_217116198303_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P2_1/m,id:mp-754999} |
| RD_217217095341_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo2Cl9,spaceGroup:P6_3/mmc,id:mp-29458} |
| RD_217872739771_000 | computation | Reference Data From Materials Project: {formula:Se2SN2Cl,spaceGroup:Pcab,id:mp-628633} |
| RD_218254711414_000 | computation | Reference Data From Materials Project: {formula:BaZnTeCl2O3,spaceGroup:Pmnb,id:mp-558504} |
| RD_218418210897_000 | computation | Reference Data From Materials Project: {formula:BCl,spaceGroup:P2_12_12_1,id:mp-23256} |
| RD_218569984414_000 | computation | Reference Data From Materials Project: {formula:SbCNCl4O,spaceGroup:P6_3/m,id:mp-557961} |
| RD_218868621142_000 | computation | Reference Data From Materials Project: {formula:FeH2Cl5O3,spaceGroup:Pcmn,id:mp-735518} |
| RD_219133961189_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_219265297656_000 | computation | Reference Data From Materials Project: {formula:CuH6(NCl)2,spaceGroup:Ccmm,id:mp-862687} |
| RD_220018875985_000 | computation | ClK 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_220191875957_000 | computation | Reference Data From Materials Project: {formula:La10Ga5Cl4,spaceGroup:I4/mcm,id:mp-680469} |
| RD_220305501550_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2Cl2O5,spaceGroup:I4/mmm,id:mp-24935} |
| RD_220595660613_000 | computation | Reference Data From Materials Project: {formula:LiNb3InCl9,spaceGroup:P-1,id:mp-570869} |
| RD_220703886300_000 | computation | ClNa 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_220772716981_000 | computation | Reference Data From Materials Project: {formula:Ga2RhC4Cl7O4,spaceGroup:P-1,id:mp-572409} |
| RD_221008128647_000 | computation | ClK 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_221031934224_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-23330} |
| RD_221047246138_000 | computation | Reference Data From Materials Project: {formula:NbTeCl9,spaceGroup:C2/c,id:mp-669348} |
| RD_221160804813_000 | computation | Reference Data From Materials Project: {formula:PrBi2ClO4,spaceGroup:P4/mmm,id:mp-553082} |
| RD_221402535645_000 | computation | Reference Data From Materials Project: {formula:Pr(ClO4)3,spaceGroup:P6_3/m,id:mp-29887} |
| RD_221564051390_000 | computation | Reference Data From Materials Project: {formula:H5ClO6,spaceGroup:P2_12_12_1,id:mp-626228} |
| RD_221697601615_000 | computation | Reference Data From Materials Project: {formula:CsCrCl3,spaceGroup:P6_3mc,id:mp-610955} |
| RD_221752302906_000 | computation | Reference Data From Materials Project: {formula:La6S4N3Cl,spaceGroup:Pmnb,id:mp-555012} |
| RD_221843864615_000 | computation | Reference Data From Materials Project: {formula:CoH4(ClO)2,spaceGroup:C2/m,id:mp-25491} |
| RD_222085318546_000 | computation | Reference Data From Materials Project: {formula:Be2Te7Cl6,spaceGroup:Pnnm,id:mp-30096} |
| RD_222179852317_000 | computation | Reference Data From Materials Project: {formula:ZnH6C2(NCl2)2,spaceGroup:P2_1/c,id:mp-698419} |
| RD_222221432717_000 | computation | Reference Data From Materials Project: {formula:K3InCl6,spaceGroup:P2_1/c,id:mp-569132} |
| RD_222334170152_000 | computation | Reference Data From Materials Project: {formula:CaCl2,spaceGroup:Pcnb,id:mp-571642} |
| RD_222694040030_000 | computation | Reference Data From Materials Project: {formula:SbCl3,spaceGroup:Pbnm,id:mp-22872} |
| RD_222984943341_000 | computation | Reference Data From Materials Project: {formula:Pb7(ClF6)2,spaceGroup:P-6,id:mp-27581} |
| RD_223058481847_000 | computation | Reference Data From Materials Project: {formula:K2TcCl6,spaceGroup:Fm-3m,id:mp-27632} |
| RD_223118955326_000 | computation | Reference Data From Materials Project: {formula:CsCrH18Br2N6(ClO4)2,spaceGroup:R-3,id:mp-25512} |
| RD_223345774184_000 | computation | Reference Data From Materials Project: {formula:CsClO4,spaceGroup:Pmcn,id:mp-30206} |
| RD_223520779560_000 | computation | Reference Data From Materials Project: {formula:AsH2C2NCl2O,spaceGroup:Cmce,id:mp-690847} |
| RD_223972047860_000 | computation | Reference Data From Materials Project: {formula:Cs5Te3H4NCl18,spaceGroup:P3m1,id:mp-682548} |
| RD_224098937183_000 | computation | Reference Data From Materials Project: {formula:S2N2Cl,spaceGroup:P2_1/c,id:mp-29067} |
| RD_224202308157_000 | computation | ClK 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_224235678423_000 | computation | Reference Data From Materials Project: {formula:Cs3V2Cl9,spaceGroup:P6_3/mmc,id:mp-541084} |
| RD_224298891760_000 | computation | Reference Data From Materials Project: {formula:SiCl2O,spaceGroup:P-1,id:mp-23563} |
| RD_224403993778_000 | computation | Reference Data From Materials Project: {formula:CsTi(NbCl3)6,spaceGroup:P-31c,id:mp-778180} |
| RD_224786600696_000 | computation | Reference Data From Materials Project: {formula:KCl,spaceGroup:Fm-3m,id:mp-23193} |
| RD_225192583050_000 | computation | Reference Data From Materials Project: {formula:SrLa2Cl8,spaceGroup:I-4,id:mp-755892} |
| RD_225290632149_000 | computation | Reference Data From Materials Project: {formula:SrLa2Cl8,spaceGroup:C2/m,id:mp-753651} |
| RD_225423099478_000 | computation | Reference Data From Materials Project: {formula:EuClF,spaceGroup:P4/nmm,id:mp-556382} |
| RD_225504198105_000 | computation | Reference Data From Materials Project: {formula:BNCl2,spaceGroup:R3,id:mp-23045} |
| RD_225739629462_000 | computation | Reference Data From Materials Project: {formula:SnClF,spaceGroup:Pmnb,id:mp-27373} |
| RD_225864035266_000 | computation | Reference Data From Materials Project: {formula:AgClO3,spaceGroup:I4/m,id:mp-27941} |
| RD_226276696228_000 | computation | Reference Data From Materials Project: {formula:LiTiCl3,spaceGroup:Cm,id:mp-676210} |
| RD_226482721675_000 | computation | Reference Data From Materials Project: {formula:Cd4Te6Cl6O13,spaceGroup:P-1,id:mp-558759} |
| RD_226652191816_000 | computation | Reference Data From Materials Project: {formula:Ho(ClO4)3,spaceGroup:P6_3/m,id:mp-770426} |
| RD_227074993663_000 | computation | Reference Data From Materials Project: {formula:TiCl4,spaceGroup:P2_1/c,id:mp-30092} |
| RD_227647993242_000 | computation | Reference Data From Materials Project: {formula:Y2Cl3,spaceGroup:C2/m,id:mp-27678} |
| RD_228094425710_000 | computation | Reference Data From Materials Project: {formula:Sn2As2H22C7(ClO2)2,spaceGroup:P1,id:mp-684698} |
| RD_228156937099_000 | computation | Reference Data From Materials Project: {formula:Cs3Li2Cl5,spaceGroup:Cm,id:mp-570756} |
| RD_228413633853_000 | computation | Reference Data From Materials Project: {formula:K2RuN3Cl3O5,spaceGroup:P-1,id:mp-560322} |
| RD_228881411218_000 | computation | Reference Data From Materials Project: {formula:Rb(WCl3)3,spaceGroup:P-3,id:mp-571180} |
| RD_229957796829_000 | computation | Reference Data From Materials Project: {formula:HOs3C10ClO10,spaceGroup:P-1,id:mp-706652} |
| RD_230014507849_000 | computation | Reference Data From Materials Project: {formula:OsClF8,spaceGroup:P2/c,id:mp-676815} |
| RD_230057709826_000 | computation | Reference Data From Materials Project: {formula:ErCl2,spaceGroup:P4_2/mnm,id:mp-861968} |
| RD_230206852909_000 | computation | Reference Data From Materials Project: {formula:BeCl2,spaceGroup:P3_221,id:mp-569030} |
| RD_230305160013_000 | computation | Reference Data From Materials Project: {formula:Tl3CoCl5,spaceGroup:I4/mcm,id:mp-27333} |
| RD_230364174377_000 | computation | Reference Data From Materials Project: {formula:GaHg2SbCl4,spaceGroup:Pcan,id:mp-571190} |
| RD_230402337597_000 | computation | Reference Data From Materials Project: {formula:CuH3NCl,spaceGroup:I2_13,id:mp-866635} |
| RD_230477057290_000 | computation | Reference Data From Materials Project: {formula:OsPtCl2,spaceGroup:F-43m,id:mp-631399} |
| RD_230904885379_000 | computation | Reference Data From Materials Project: {formula:UHg4(AsCl3)2,spaceGroup:Pbca,id:mp-570252} |
| RD_231446939946_000 | computation | Reference Data From Materials Project: {formula:Ca3Si(ClO2)2,spaceGroup:P2_1/c,id:mp-540868} |
| RD_231535198212_000 | computation | Reference Data From Materials Project: {formula:Cs2UTa6(Cl5O)3,spaceGroup:P-31c,id:mp-669339} |
| RD_231788922388_000 | computation | Reference Data From Materials Project: {formula:H32WC8N4Cl7,spaceGroup:P22_12_1,id:mp-568081} |
| RD_231804383229_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P2_1/c,id:mp-768597} |
| RD_232455694809_000 | computation | ClK 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_232524689303_000 | computation | ClK 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_232674027028_000 | computation | Reference Data From Materials Project: {formula:GeH3Cl,spaceGroup:Cmc2_1,id:mp-28369} |
| RD_232725814173_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_232809839969_000 | computation | Reference Data From Materials Project: {formula:RbClO4,spaceGroup:Pmcn,id:mp-28433} |
| RD_233249505989_000 | computation | Reference Data From Materials Project: {formula:LiWCl6,spaceGroup:R3,id:mp-570512} |
| RD_233467702075_000 | computation | Reference Data From Materials Project: {formula:BeCl2,spaceGroup:I-43m,id:mp-570227} |
| RD_233609259372_000 | computation | Reference Data From Materials Project: {formula:VOsCl,spaceGroup:F-43m,id:mp-631436} |
| RD_233615986451_000 | computation | Reference Data From Materials Project: {formula:Rb3Cu2Cl7,spaceGroup:Ccce,id:mp-27804} |
| RD_233744508144_000 | computation | Reference Data From Materials Project: {formula:Te2OsCl12,spaceGroup:P-1,id:mp-28866} |
| RD_234008769695_000 | computation | Reference Data From Materials Project: {formula:CdHClO,spaceGroup:P6_3mc,id:mp-644222} |
| RD_234033938427_000 | computation | Reference Data From Materials Project: {formula:Ca3PCl3,spaceGroup:Pm-3m,id:mp-29342} |
| RD_234544679548_000 | computation | Reference Data From Materials Project: {formula:ZnCrH28C6N12Cl5O8,spaceGroup:P-1,id:mp-744711} |
| RD_234609472205_000 | computation | Reference Data From Materials Project: {formula:CsNb4Cl11,spaceGroup:Pcmm,id:mp-582146} |
| RD_234640504075_000 | computation | Reference Data From Materials Project: {formula:Nb(SCl)2,spaceGroup:C2/m,id:mp-27362} |
| RD_235524182759_000 | computation | Reference Data From Materials Project: {formula:H4NClO2,spaceGroup:P-42_1m,id:mp-696666} |
| RD_235700412083_000 | computation | Reference Data From Materials Project: {formula:CsGeCl3,spaceGroup:R3m,id:mp-22988} |
| RD_235724649763_000 | computation | Reference Data From Materials Project: {formula:ClF3,spaceGroup:P2_1/c,id:mp-619575} |
| RD_235743025864_000 | computation | Reference Data From Materials Project: {formula:AsPbClO2,spaceGroup:P2_12_12_1,id:mp-560394} |
| RD_235782056210_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Cl12,spaceGroup:P2_1/c,id:mp-768979} |
| RD_235864465543_000 | computation | Reference Data From Materials Project: {formula:AgBi2S3Cl,spaceGroup:P2_1/m,id:mp-558368} |
| RD_236062204264_000 | computation | Reference Data From Materials Project: {formula:K3WS3ClO,spaceGroup:Pc2_1b,id:mp-565818} |
| RD_236069911880_000 | computation | Reference Data From Materials Project: {formula:Cs2PuCl6,spaceGroup:P-3m1,id:mp-571448} |
| RD_236254495971_000 | computation | Reference Data From Materials Project: {formula:C13Cl3,spaceGroup:P6_3/m,id:mp-646059} |
| RD_236304652926_000 | computation | Reference Data From Materials Project: {formula:K2PdCl6,spaceGroup:Fm-3m,id:mp-23067} |
| RD_236427733841_000 | computation | Reference Data From Materials Project: {formula:LuBi2ClO4,spaceGroup:P4/mmm,id:mp-550805} |
| RD_236579535228_000 | computation | Reference Data From Materials Project: {formula:CaCl2,spaceGroup:P4_2/mnm,id:mp-22904} |
| RD_236650411506_000 | computation | Reference Data From Materials Project: {formula:MnCl2,spaceGroup:R-3m,id:mp-28233} |
| RD_236750644541_000 | computation | Reference Data From Materials Project: {formula:PtC2(ClO)2,spaceGroup:P2_1/c,id:mp-618423} |
| RD_237567343825_000 | computation | Reference Data From Materials Project: {formula:Ba2CoCl6,spaceGroup:P2_1/c,id:mp-29812} |
| RD_237691879375_000 | computation | Reference Data From Materials Project: {formula:Nb3TeCl7,spaceGroup:P-3m1,id:mp-28938} |
| RD_237922272241_000 | computation | Reference Data From Materials Project: {formula:KCdCl3,spaceGroup:Pmnb,id:mp-23442} |
| RD_238414488668_000 | computation | ClK 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_238786886082_000 | computation | Reference Data From Materials Project: {formula:Ce3Ta(ClO2)3,spaceGroup:P6_3/m,id:mp-558609} |
| RD_239553141075_000 | computation | Reference Data From Materials Project: {formula:Cs2CeAsS3Cl2,spaceGroup:Pmcn,id:mp-572902} |
| RD_240193811476_000 | computation | Reference Data From Materials Project: {formula:ICl3,spaceGroup:P-1,id:mp-27729} |
| RD_240202809334_000 | computation | Reference Data From Materials Project: {formula:Co2AsClO4,spaceGroup:P2_1/m,id:mp-559418} |
| RD_240484591370_000 | computation | Reference Data From Materials Project: {formula:Zr6NCl15,spaceGroup:Ia-3d,id:mp-531184} |
| RD_241042577750_000 | computation | Reference Data From Materials Project: {formula:KMnH4Cl3O2,spaceGroup:P-1,id:mp-743617} |
| RD_241114693799_000 | computation | Reference Data From Materials Project: {formula:InH10N2Cl5O,spaceGroup:Pnma,id:mp-759242} |
| RD_241567756506_000 | computation | Reference Data From Materials Project: {formula:Cs2ZrCl6,spaceGroup:Fm-3m,id:mp-638729} |
| RD_241729426040_000 | computation | ClK 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_241898764000_000 | computation | Reference Data From Materials Project: {formula:BPBr2NCl3,spaceGroup:Cmce,id:mp-568514} |
| RD_242745099385_000 | computation | Reference Data From Materials Project: {formula:Nd5As4(ClO4)3,spaceGroup:P2/c,id:mp-556908} |
| RD_242927750407_000 | computation | Reference Data From Materials Project: {formula:SiCl4,spaceGroup:P2_1/c,id:mp-28391} |
| RD_243568244245_000 | computation | Reference Data From Materials Project: {formula:SbSNCl5,spaceGroup:I-42d,id:mp-559738} |
| RD_243703909495_000 | computation | Reference Data From Materials Project: {formula:Na9ZrP4ClO16,spaceGroup:P1,id:mp-559150} |
| RD_244135373220_000 | computation | Reference Data From Materials Project: {formula:P5HC(NCl6)3,spaceGroup:Cmce,id:mp-703293} |
| RD_244462097242_000 | computation | Reference Data From Materials Project: {formula:TeS2(NCl)2,spaceGroup:C2/c,id:mp-556430} |
| RD_244749028283_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCl3,spaceGroup:Ccmm,id:mp-571390} |
| RD_244880086477_000 | computation | Reference Data From Materials Project: {formula:CoH5SeClO5,spaceGroup:Pnma,id:mp-776636} |
| RD_244918577848_000 | computation | Reference Data From Materials Project: {formula:SbSeCl9,spaceGroup:P2_1/m,id:mp-28985} |
| RD_245007577826_000 | computation | Reference Data From Materials Project: {formula:YClO,spaceGroup:P4/nmm,id:mp-614918} |
| RD_245458824210_000 | computation | Reference Data From Materials Project: {formula:Se2S(NCl)2,spaceGroup:Pcab,id:mp-653096} |
| RD_246585876447_000 | computation | Reference Data From Materials Project: {formula:As3Pb2ClO6,spaceGroup:Pmcn,id:mp-561268} |
| RD_246763432242_000 | computation | Reference Data From Materials Project: {formula:CsCrCl3,spaceGroup:P6_3/mmc,id:mp-570326} |
| RD_246834546071_000 | computation | Reference Data From Materials Project: {formula:TaTeCl9,spaceGroup:P-1,id:mp-541877} |
| RD_247536421698_000 | computation | Reference Data From Materials Project: {formula:K2HI2ClO6,spaceGroup:Pca2_1,id:mp-733853} |
| RD_248507373205_000 | computation | Reference Data From Materials Project: {formula:C2S(NCl)3,spaceGroup:P2_1/c,id:mp-558545} |
| RD_248829727271_000 | computation | Reference Data From Materials Project: {formula:SnH8(NCl3)2,spaceGroup:Fm-3m,id:mp-696275} |
| RD_248974631241_000 | computation | Reference Data From Materials Project: {formula:H16PtC4(NCl3)2,spaceGroup:C2/m,id:mp-684919} |
| RD_248987564088_000 | computation | ClK 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_249548888446_000 | computation | ClK 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_249590494041_000 | computation | Reference Data From Materials Project: {formula:Rb3ClO,spaceGroup:P6_3/mmc,id:mp-772199} |
| RD_251377436613_000 | computation | Reference Data From Materials Project: {formula:NdCu3Se2ClO8,spaceGroup:Pmnm,id:mp-572807} |
| RD_252192355457_000 | computation | Reference Data From Materials Project: {formula:KCrH18N6(ClO2)4,spaceGroup:R-3,id:mp-25514} |
| RD_252481660382_000 | computation | Reference Data From Materials Project: {formula:K6BiH3(Cl2F)4,spaceGroup:P6_3mc,id:mp-696998} |
| RD_252596391924_000 | computation | Reference Data From Materials Project: {formula:Ti2H2CSe4Cl16O5,spaceGroup:P2/c,id:mp-693432} |
| RD_253184380448_000 | computation | Reference Data From Materials Project: {formula:TeRhCl,spaceGroup:C2/m,id:mp-22945} |
| RD_253611213430_000 | computation | Reference Data From Materials Project: {formula:AlHg2SbCl4,spaceGroup:Pcan,id:mp-568001} |
| RD_254016447442_000 | computation | Reference Data From Materials Project: {formula:Tl3PbCl5,spaceGroup:P2_12_12_1,id:mp-674359} |
| RD_254508068894_000 | computation | Reference Data From Materials Project: {formula:CIClF4,spaceGroup:Ccme,id:mp-556844} |
| RD_254909973369_000 | computation | Reference Data From Materials Project: {formula:Hg6S4IBr2Cl,spaceGroup:Pmcn,id:mp-23652} |
| RD_254996682660_000 | computation | Reference Data From Materials Project: {formula:ReCl5,spaceGroup:P2_1/c,id:mp-27645} |
| RD_255575255799_000 | computation | Reference Data From Materials Project: {formula:Bi6Cl3O7F,spaceGroup:Pmcn,id:mp-554249} |
| RD_255575316375_000 | computation | Reference Data From Materials Project: {formula:Sr(ClO2)2,spaceGroup:Ccce,id:mp-555474} |
| RD_255577361023_000 | computation | Reference Data From Materials Project: {formula:As4Pb8Cl6O11,spaceGroup:P2_1/c,id:mp-653995} |
| RD_256337508484_000 | computation | Reference Data From Materials Project: {formula:Rb3Mn2Cl7,spaceGroup:I4/mmm,id:mp-568008} |
| RD_257744615380_000 | computation | Reference Data From Materials Project: {formula:CsFeCl3,spaceGroup:P6_3/mmc,id:mp-29400} |
| RD_257819199003_000 | computation | ClCs 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_257844132591_000 | computation | Reference Data From Materials Project: {formula:GaSe2NCl6,spaceGroup:P2_1/c,id:mp-567956} |
| RD_257888994402_000 | computation | Reference Data From Materials Project: {formula:Na3TiCl6,spaceGroup:P2_1/c,id:mp-29850} |
| RD_258557412439_000 | computation | Reference Data From Materials Project: {formula:H16RhN5(ClO4)2,spaceGroup:P2_12_12_1,id:mp-721049} |
| RD_258765148007_000 | computation | Reference Data From Materials Project: {formula:Sr9La5Cl33,spaceGroup:P-1,id:mp-782053} |
| RD_258947475538_000 | computation | ClK 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_259241724435_000 | computation | ClRb 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_259448901033_000 | computation | Reference Data From Materials Project: {formula:RbMgCl3,spaceGroup:P6_3/mmc,id:mp-662499} |
| RD_259494009953_000 | computation | Reference Data From Materials Project: {formula:TlCoCl3,spaceGroup:P6_3cm,id:mp-567430} |
| RD_259562551242_000 | computation | Reference Data From Materials Project: {formula:SbP2SN3Cl10,spaceGroup:Pbnm,id:mp-648469} |
| RD_261057729947_000 | computation | Reference Data From Materials Project: {formula:PbCl2,spaceGroup:Pmnb,id:mp-23291} |
| RD_261842694864_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3ClO12,spaceGroup:P-43n,id:mp-556886} |
| RD_261940100738_000 | computation | Reference Data From Materials Project: {formula:NdH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-738618} |
| RD_262390856681_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnCl4,spaceGroup:Pmnb,id:mp-540578} |
| RD_262537937286_000 | computation | Reference Data From Materials Project: {formula:Sr2CuClO2,spaceGroup:P3_121,id:mp-561243} |
| RD_262765720299_000 | computation | Reference Data From Materials Project: {formula:CsCuCl3,spaceGroup:P6_3mc,id:mp-567366} |
| RD_262800170565_000 | computation | Reference Data From Materials Project: {formula:MoCl4,spaceGroup:P-31m,id:mp-569005} |
| RD_263322664457_000 | computation | Reference Data From Materials Project: {formula:ZrCl3,spaceGroup:P6_3/mcm,id:mp-22871} |
| RD_263548366296_000 | computation | Reference Data From Materials Project: {formula:KRe3Os3(Se4Cl3)2,spaceGroup:P1,id:mp-720110} |
| RD_263811748876_000 | computation | Reference Data From Materials Project: {formula:ReTeSeCl4,spaceGroup:I-4,id:mp-866695} |
| RD_264152671006_000 | computation | Reference Data From Materials Project: {formula:Rb2CrH2Cl5O,spaceGroup:Pnma,id:mp-744208} |
| RD_264227155827_000 | computation | Reference Data From Materials Project: {formula:H12W3C4NCl9,spaceGroup:P-3m1,id:mp-570642} |
| RD_264571528631_000 | computation | Reference Data From Materials Project: {formula:TbCl,spaceGroup:R-3m,id:mp-568342} |
| RD_264609123851_000 | computation | Reference Data From Materials Project: {formula:AsCSCl2F9,spaceGroup:P2_1/c,id:mp-561244} |
| RD_264925192335_000 | computation | Reference Data From Materials Project: {formula:TlPb2Cl5,spaceGroup:P2_1/c,id:mp-27283} |
| RD_265387596236_000 | computation | Reference Data From Materials Project: {formula:Rb2FeH2Cl5O,spaceGroup:Pnma,id:mp-735545} |
| RD_265458660030_000 | computation | Reference Data From Materials Project: {formula:BaN3Cl,spaceGroup:P2_1/m,id:mp-569812} |
| RD_265783952743_000 | computation | Reference Data From Materials Project: {formula:EuTiClO3,spaceGroup:C2/m,id:mp-555860} |
| RD_265796866191_000 | computation | Reference Data From Materials Project: {formula:H3Os4C12ClO12,spaceGroup:P2_1/c,id:mp-707931} |
| RD_266246066139_000 | computation | Reference Data From Materials Project: {formula:HgH12(ClO7)2,spaceGroup:P-3m1,id:mp-634466} |
| RD_266424084810_000 | computation | Reference Data From Materials Project: {formula:Ca10Si3S3(ClO12)2,spaceGroup:Pm,id:mp-42163} |
| RD_266601510543_000 | computation | Reference Data From Materials Project: {formula:K3SnIrCl8,spaceGroup:P2_1nm,id:mp-568970} |
| RD_266666291325_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC9ClO9,spaceGroup:P2_1/c,id:mp-699647} |
| RD_267102101121_000 | computation | Reference Data From Materials Project: {formula:SnP2Cl8O3,spaceGroup:P-1,id:mp-560891} |
| RD_267653418990_000 | computation | Reference Data From Materials Project: {formula:AsCl2F3,spaceGroup:P4/n,id:mp-23444} |
| RD_267954657040_000 | computation | Reference Data From Materials Project: {formula:TeS2N3Cl5,spaceGroup:P2_1/c,id:mp-669462} |
| RD_267979555217_000 | computation | Reference Data From Materials Project: {formula:EuBa6(ClF6)2,spaceGroup:P-6,id:mp-556702} |
| RD_268671151431_000 | computation | Reference Data From Materials Project: {formula:Nd4S3NCl3,spaceGroup:P6_3mc,id:mp-559514} |
| RD_269101272903_000 | computation | Reference Data From Materials Project: {formula:CuH8(ClO5)2,spaceGroup:Pbca,id:mp-707987} |
| RD_269692564240_000 | computation | Reference Data From Materials Project: {formula:BCl3,spaceGroup:P6_3/m,id:mp-23184} |
| RD_269971244632_000 | computation | Reference Data From Materials Project: {formula:KBi6ClO9,spaceGroup:Ia-3d,id:mp-557071} |
| RD_270602003647_000 | computation | Reference Data From Materials Project: {formula:CaH16C4N8(ClO2)2,spaceGroup:P2_1/c,id:mp-735603} |
| RD_270636197213_000 | computation | Reference Data From Materials Project: {formula:Cd7(P2Cl3)2,spaceGroup:Pa3,id:mp-23476} |
| RD_271341485291_000 | computation | Reference Data From Materials Project: {formula:Ba4Os6ClO18,spaceGroup:I23,id:mp-561099} |
| RD_271680442044_000 | computation | Reference Data From Materials Project: {formula:Ba3Li2V2Cl4O7,spaceGroup:C2/m,id:mp-647476} |
| RD_271816589848_000 | computation | Reference Data From Materials Project: {formula:CuH5C5NCl,spaceGroup:P2_1/c,id:mp-570040} |
| RD_271943371238_000 | computation | Reference Data From Materials Project: {formula:HoCl3,spaceGroup:P6_3/mmc,id:mp-864662} |
| RD_271982499466_000 | computation | Reference Data From Materials Project: {formula:W2NCl9,spaceGroup:P2_1/c,id:mp-583581} |
| RD_272965874795_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2Cl9,spaceGroup:P-3m1,id:mp-27629} |
| RD_273474138559_000 | computation | Reference Data From Materials Project: {formula:CoCl2,spaceGroup:P-3m1,id:mp-696114} |
| RD_273478305976_000 | computation | Reference Data From Materials Project: {formula:Fe2PClO4,spaceGroup:C2/c,id:mp-565945} |
| RD_273510646498_000 | computation | Reference Data From Materials Project: {formula:MoPCl9,spaceGroup:P-1,id:mp-23397} |
| RD_273624139595_000 | computation | Reference Data From Materials Project: {formula:SrH9ClO5,spaceGroup:P-1,id:mp-541339} |
| RD_274128653336_000 | computation | Reference Data From Materials Project: {formula:Tl2TeCl6,spaceGroup:Fm-3m,id:mp-27833} |
| RD_274130749704_000 | computation | Reference Data From Materials Project: {formula:AgClO3,spaceGroup:P2_1/c,id:mp-776199} |
| RD_274255330557_000 | computation | Reference Data From Materials Project: {formula:CsAuCl3,spaceGroup:Pm-3m,id:mp-23026} |
| RD_274436213849_000 | computation | ClK 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_274546506034_000 | computation | Reference Data From Materials Project: {formula:Li2FeCl4,spaceGroup:P1,id:mp-676752} |
| RD_274959470770_000 | computation | Reference Data From Materials Project: {formula:Tl2PtCl6,spaceGroup:Fm-3m,id:mp-27834} |
| RD_275011558948_000 | computation | ClK 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_275322913240_000 | computation | ClNa 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_276121203063_000 | computation | Reference Data From Materials Project: {formula:Ba3(ClO)2,spaceGroup:Pnma,id:mp-752693} |
| RD_276187605786_000 | computation | Reference Data From Materials Project: {formula:Ca(ClO3)2,spaceGroup:C2/c,id:mp-755481} |
| RD_276316540514_000 | computation | Reference Data From Materials Project: {formula:Ba3LaCl9,spaceGroup:Pnma,id:mp-771958} |
| RD_277940793478_000 | computation | Reference Data From Materials Project: {formula:CClF3,spaceGroup:Ccm2_1,id:mp-28473} |
| RD_278184343514_000 | computation | Reference Data From Materials Project: {formula:Co2SnC8(ClO4)2,spaceGroup:P2_1/c,id:mp-653922} |
| RD_278435095258_000 | computation | Reference Data From Materials Project: {formula:CsClO3,spaceGroup:P2_1/m,id:mp-779389} |
| RD_278443103290_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10ClO8,spaceGroup:C2/c,id:mp-42175} |
| RD_279016272155_000 | computation | Reference Data From Materials Project: {formula:FeH12C4NCl4,spaceGroup:P2cm,id:mp-603940} |
| RD_279063691181_000 | computation | Reference Data From Materials Project: {formula:SrCu2Te2(ClO3)2,spaceGroup:P2_1,id:mp-556868} |
| RD_279310308233_000 | computation | Reference Data From Materials Project: {formula:CsCrCl3,spaceGroup:P6_3/mmc,id:mp-570326} |
| RD_279609315145_000 | computation | Reference Data From Materials Project: {formula:MoPN(Cl3O)2,spaceGroup:P2_1/c,id:mp-617599} |
| RD_280408169103_000 | computation | Reference Data From Materials Project: {formula:K2MgCl4,spaceGroup:I4/mmm,id:mp-27207} |
| RD_280682127713_000 | computation | Reference Data From Materials Project: {formula:RbNiCl3,spaceGroup:P6_3/mmc,id:mp-23486} |
| RD_281627183949_000 | computation | ClNa 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_281639689490_000 | computation | Reference Data From Materials Project: {formula:NaClO4,spaceGroup:Cmcm,id:mp-22968} |
| RD_282672825974_000 | computation | Reference Data From Materials Project: {formula:Cs2ThCl6,spaceGroup:P-3m1,id:mp-27501} |
| RD_282791610375_000 | computation | Reference Data From Materials Project: {formula:IrCl2,spaceGroup:P4_2/mnm,id:mp-862845} |
| RD_282857572756_000 | computation | Reference Data From Materials Project: {formula:Ba2YCl7,spaceGroup:P2_1,id:mp-768983} |
| RD_282997985828_000 | computation | Reference Data From Materials Project: {formula:La5Sn3Cl,spaceGroup:P6_3/mcm,id:mp-30210} |
| RD_283564885614_000 | computation | Reference Data From Materials Project: {formula:PbCl4,spaceGroup:C2/c,id:mp-570355} |
| RD_283582006990_000 | computation | Reference Data From Materials Project: {formula:OsCl4O,spaceGroup:P2_1/c,id:mp-556006} |
| RD_284381615887_000 | computation | Reference Data From Materials Project: {formula:ZnCuTeCl2O3,spaceGroup:Pnaa,id:mp-680388} |
| RD_284422907537_000 | computation | Reference Data From Materials Project: {formula:MoSe2Cl4O,spaceGroup:P2_1/c,id:mp-671913} |
| RD_284596530593_000 | computation | Reference Data From Materials Project: {formula:Sr3Se3(ClO4)2,spaceGroup:Pmnb,id:mp-554805} |
| RD_285668559299_000 | computation | Reference Data From Materials Project: {formula:KCrClO3,spaceGroup:P2_1/c,id:mp-25497} |
| RD_285970657910_000 | computation | Reference Data From Materials Project: {formula:SmH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-867951} |
| RD_286064561220_000 | computation | Reference Data From Materials Project: {formula:SbI(ClF3)2,spaceGroup:Ccme,id:mp-560789} |
| RD_287805542983_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_288487812700_000 | computation | Reference Data From Materials Project: {formula:K2OsN3Cl3O5,spaceGroup:P-1,id:mp-556774} |
| RD_288587515221_000 | computation | Reference Data From Materials Project: {formula:SbHC2NCl11,spaceGroup:P2_1/c,id:mp-733489} |
| RD_288681890888_000 | computation | ClK 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_289093995612_000 | computation | Reference Data From Materials Project: {formula:Ti2SCl12,spaceGroup:R-3,id:mp-649080} |
| RD_289250616987_000 | computation | Reference Data From Materials Project: {formula:HCl,spaceGroup:Fm-3m,id:mp-23722} |
| RD_289342185351_000 | computation | Reference Data From Materials Project: {formula:Ba2Y7Cl25,spaceGroup:P2_1/c,id:mp-769023} |
| RD_289562802355_000 | computation | Reference Data From Materials Project: {formula:YbCl2,spaceGroup:P4_2/mnm,id:mp-865716} |
| RD_289667676566_000 | computation | Reference Data From Materials Project: {formula:KCuCl3,spaceGroup:P2_1/c,id:mp-636978} |
| RD_290324134440_000 | computation | Reference Data From Materials Project: {formula:Ce4Si4N7ClO3,spaceGroup:P2_12_12_1,id:mp-677082} |
| RD_290670633993_000 | computation | Reference Data From Materials Project: {formula:Cs2WCl6,spaceGroup:Fm-3m,id:mp-30234} |
| RD_290674189291_000 | computation | Reference Data From Materials Project: {formula:IClOF,spaceGroup:P2_1/c,id:mp-558330} |
| RD_290897832922_000 | computation | Reference Data From Materials Project: {formula:NaClO4,spaceGroup:F-43m,id:mp-546118} |
| RD_291010722230_000 | computation | ClK 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_291412437936_000 | computation | Reference Data From Materials Project: {formula:AlBiCl6,spaceGroup:P2_1/c,id:mp-672273} |
| RD_291516340426_000 | computation | Reference Data From Materials Project: {formula:K2ZnCl4,spaceGroup:P2_1cn,id:mp-647575} |
| RD_291818756327_000 | computation | Reference Data From Materials Project: {formula:PdSCl,spaceGroup:P2_1/c,id:mp-560901} |
| RD_292052267762_000 | computation | Reference Data From Materials Project: {formula:AgClO3,spaceGroup:P2_13,id:mp-775761} |
| RD_292623155576_000 | computation | Reference Data From Materials Project: {formula:Sr(AlCl4)2,spaceGroup:Pcab,id:mp-568995} |
| RD_292785367824_000 | computation | Reference Data From Materials Project: {formula:CuH4(ClO)2,spaceGroup:Pncm,id:mp-23875} |
| RD_292815734482_000 | computation | Reference Data From Materials Project: {formula:Ca3PCl3,spaceGroup:Pm-3m,id:mp-29342} |
| RD_293402077717_000 | computation | Reference Data From Materials Project: {formula:Pr20AlSi19N33Cl2O19,spaceGroup:Pm,id:mp-721011} |
| RD_293501008151_000 | computation | Reference Data From Materials Project: {formula:Ba2ScCl7,spaceGroup:P2_1/c,id:mp-669476} |
| RD_293609249564_000 | computation | Reference Data From Materials Project: {formula:Ag5Te2Cl,spaceGroup:Pnma,id:mp-573465} |
| RD_294250030148_000 | computation | Reference Data From Materials Project: {formula:PrClO,spaceGroup:P4/nmm,id:mp-27984} |
| RD_294490208742_000 | computation | Reference Data From Materials Project: {formula:Nd(ClO4)3,spaceGroup:P6_3/m,id:mp-31067} |
| RD_294634562125_000 | computation | Reference Data From Materials Project: {formula:Ba3(ClO)2,spaceGroup:P2_1/c,id:mp-779498} |
| RD_294720115526_000 | computation | Reference Data From Materials Project: {formula:BaSbClO2,spaceGroup:Cmcm,id:mp-545500} |
| RD_294908835602_000 | computation | Reference Data From Materials Project: {formula:Rb2CuCl3,spaceGroup:Pmnb,id:mp-640053} |
| RD_294940248399_000 | computation | Reference Data From Materials Project: {formula:CsClO4,spaceGroup:P4_2/nmc,id:mp-675623} |
| RD_295044703965_000 | computation | ClK 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_295239565095_000 | computation | Reference Data From Materials Project: {formula:ZrNCl,spaceGroup:P-3m1,id:mp-672350} |
| RD_295787974769_000 | computation | Reference Data From Materials Project: {formula:Ca9La5Cl33,spaceGroup:P-1,id:mp-782047} |
| RD_295847306837_000 | computation | Reference Data From Materials Project: {formula:RbNbAsClO5,spaceGroup:P4/nmm,id:mp-556645} |
| RD_296309716487_000 | computation | Reference Data From Materials Project: {formula:AlSb2(TeCl2)2,spaceGroup:P-1,id:mp-567743} |
| RD_296525745665_000 | computation | Reference Data From Materials Project: {formula:AlCl3,spaceGroup:C2/m,id:mp-25469} |
| RD_296578730025_000 | computation | Reference Data From Materials Project: {formula:CuH3NCl,spaceGroup:I2_13,id:mp-866635} |
| RD_297028646675_000 | computation | Reference Data From Materials Project: {formula:InBi2S4Cl,spaceGroup:C2/m,id:mp-559521} |
| RD_297221518279_000 | computation | Reference Data From Materials Project: {formula:Hg3(SeCl)2,spaceGroup:I2_13,id:mp-27851} |
| RD_297800325317_000 | computation | Reference Data From Materials Project: {formula:FeH16C4(NCl2)2,spaceGroup:P2_1/c,id:mp-709074} |
| RD_298577085919_000 | computation | Reference Data From Materials Project: {formula:Cs3NdCl6,spaceGroup:Pbcm,id:mp-582081} |
| RD_298712326172_000 | computation | Reference Data From Materials Project: {formula:Al(TeCl2)2,spaceGroup:Pcab,id:mp-540628} |
| RD_298750573319_000 | computation | Reference Data From Materials Project: {formula:Pr5Cl12,spaceGroup:P-3,id:mp-32644} |
| RD_298955121615_000 | computation | Reference Data From Materials Project: {formula:PNCl2,spaceGroup:P4_2/n,id:mp-648211} |
| RD_299007471726_000 | computation | Reference Data From Materials Project: {formula:Rb2NbCl6,spaceGroup:Fm-3m,id:mp-571513} |
| RD_299138507699_000 | computation | Reference Data From Materials Project: {formula:Hg3(SCl)2,spaceGroup:I2_13,id:mp-23418} |
| RD_300298602164_000 | computation | Reference Data From Materials Project: {formula:MnH12C2NCl3O2,spaceGroup:C2/c,id:mp-743974} |
| RD_300926557776_000 | computation | Reference Data From Materials Project: {formula:Sb16Cl4O21,spaceGroup:P1,id:mp-867961} |
| RD_301744533424_000 | computation | Reference Data From Materials Project: {formula:Cd7Te7Cl8O17,spaceGroup:Pbc2_1,id:mp-683967} |
| RD_301815078503_000 | computation | Reference Data From Materials Project: {formula:NaCrH22N6(Cl2O)2,spaceGroup:P2_12_12_1,id:mp-850503} |
| RD_302043492634_000 | computation | Reference Data From Materials Project: {formula:S4IN3Cl2,spaceGroup:P2_1/c,id:mp-555435} |
| RD_302215103226_000 | computation | Reference Data From Materials Project: {formula:Ba3(ClO)2,spaceGroup:Pbnm,id:mp-752715} |
| RD_302351359118_000 | computation | Reference Data From Materials Project: {formula:TeSeS(NCl)2,spaceGroup:Pcab,id:mp-23650} |
| RD_302439906601_000 | computation | Reference Data From Materials Project: {formula:PuCl3,spaceGroup:P6_3/m,id:mp-22918} |
| RD_302838761105_000 | computation | Reference Data From Materials Project: {formula:Ca2AsClO4,spaceGroup:Pbcm,id:mp-560595} |
| RD_302853077959_000 | computation | Reference Data From Materials Project: {formula:CsTmCl3,spaceGroup:Pm-3m,id:mp-579768} |
| RD_303460985571_000 | computation | Reference Data From Materials Project: {formula:TiSCl6O,spaceGroup:P2_1/c,id:mp-560517} |
| RD_303558368880_000 | computation | Reference Data From Materials Project: {formula:CoSiC4Cl3O4,spaceGroup:P2_1/c,id:mp-704362} |
| RD_303706922593_000 | computation | Reference Data From Materials Project: {formula:BiSeClO3,spaceGroup:Pmcn,id:mp-556362} |
| RD_303884673284_000 | computation | Reference Data From Materials Project: {formula:SnH8(NCl3)2,spaceGroup:Fm-3m,id:mp-23763} |
| RD_304007917259_000 | computation | Reference Data From Materials Project: {formula:Sb2H10C3NCl9,spaceGroup:P1,id:mp-677704} |
| RD_304167079354_000 | computation | Reference Data From Materials Project: {formula:CoH22N7(ClO2)4,spaceGroup:P-1,id:mp-42392} |
| RD_304752420949_000 | computation | Reference Data From Materials Project: {formula:Hf(TeCl)6,spaceGroup:Pcam,id:mp-31305} |
| RD_305185889285_000 | computation | Reference Data From Materials Project: {formula:Li2CoCl4,spaceGroup:P1,id:mp-675247} |
| RD_305328424720_000 | computation | Reference Data From Materials Project: {formula:Li3ScCl6,spaceGroup:C2,id:mp-686004} |
| RD_305820646226_000 | computation | Reference Data From Materials Project: {formula:Li10Mg7Cl24,spaceGroup:Cm,id:mp-530738} |
| RD_306316811305_000 | computation | Reference Data From Materials Project: {formula:Ba2Y5Cl19,spaceGroup:P2_1/c,id:mp-768995} |
| RD_306344576565_000 | computation | Reference Data From Materials Project: {formula:CsCoCl3,spaceGroup:P6_3/mmc,id:mp-504708} |
| RD_306701178407_000 | computation | Reference Data From Materials Project: {formula:Si3CCl8,spaceGroup:P-1,id:mp-28813} |
| RD_307399900944_000 | computation | Reference Data From Materials Project: {formula:Sn2ClF3,spaceGroup:P2_13,id:mp-29252} |
| RD_307465343628_000 | computation | Reference Data From Materials Project: {formula:SrZr12B2I5Cl23,spaceGroup:Pc,id:mp-677002} |
| RD_308140248703_000 | computation | Reference Data From Materials Project: {formula:H7ClO3,spaceGroup:Cc,id:mp-625151} |
| RD_309083870448_000 | computation | Reference Data From Materials Project: {formula:TaP2S2Cl5,spaceGroup:P2_1/c,id:mp-556728} |
| RD_309157265273_000 | computation | Reference Data From Materials Project: {formula:KBi6ClO9,spaceGroup:Ia-3d,id:mp-557071} |
| RD_309210339580_000 | computation | Reference Data From Materials Project: {formula:LuHCl,spaceGroup:R-3m,id:mp-23896} |
| RD_309427036635_000 | computation | Reference Data From Materials Project: {formula:BaH6Cl2O11,spaceGroup:P6_3/m,id:mp-23944} |
| RD_310116284007_000 | computation | Reference Data From Materials Project: {formula:Si2Cl2O3,spaceGroup:R-3,id:mp-28959} |
| RD_310367903183_000 | computation | Reference Data From Materials Project: {formula:HClO4,spaceGroup:Pca2_1,id:mp-706301} |
| RD_311442406751_000 | computation | Reference Data From Materials Project: {formula:ReH22C4S4N8Cl8O3,spaceGroup:Ccmm,id:mp-707926} |
| RD_311475990398_000 | computation | Reference Data From Materials Project: {formula:PCl3O,spaceGroup:Pna2_1,id:mp-753611} |
| RD_312085280381_000 | computation | Reference Data From Materials Project: {formula:Rb2PtCl6,spaceGroup:Fm-3m,id:mp-23350} |
| RD_312221801067_000 | computation | Reference Data From Materials Project: {formula:Mo2NCl8,spaceGroup:P2/c,id:mp-680309} |
| RD_312357351404_000 | computation | Reference Data From Materials Project: {formula:VP2Cl7O4,spaceGroup:P-1,id:mp-647553} |
| RD_312537409267_000 | computation | Reference Data From Materials Project: {formula:KClO4,spaceGroup:F-43m,id:mp-546633} |
| RD_313626778836_000 | computation | Reference Data From Materials Project: {formula:CaMg2H24(ClO2)6,spaceGroup:P-1,id:mp-735491} |
| RD_313895948123_000 | computation | Reference Data From Materials Project: {formula:SmCl3,spaceGroup:P6_3/mmc,id:mp-867875} |
| RD_314167110362_000 | computation | Reference Data From Materials Project: {formula:Te2AsS4N4(ClF2)3,spaceGroup:P1,id:mp-695699} |
| RD_314741030068_000 | computation | Reference Data From Materials Project: {formula:CdNi2H24(ClO2)6,spaceGroup:P3,id:mp-745186} |
| RD_314827609926_000 | computation | Reference Data From Materials Project: {formula:GaRe(Cl3O)2,spaceGroup:P2_1/c,id:mp-561379} |
| RD_315026178110_000 | computation | Reference Data From Materials Project: {formula:CsClO4,spaceGroup:F-43m,id:mp-546711} |
| RD_315262508547_000 | computation | Reference Data From Materials Project: {formula:LaClO,spaceGroup:P4/nmm,id:mp-23025} |
| RD_315282405229_000 | computation | Reference Data From Materials Project: {formula:SrHClO,spaceGroup:P6_3mc,id:mp-24066} |
| RD_315415490694_000 | computation | ClK 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_315504606421_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P2_1/m,id:mp-768963} |
| RD_315669507980_000 | computation | Reference Data From Materials Project: {formula:RbMgH12(ClO2)3,spaceGroup:P1,id:mp-759878} |
| RD_316741882486_000 | computation | Reference Data From Materials Project: {formula:Yb7Cl15,spaceGroup:Pbnm,id:mp-680254} |
| RD_318018937264_000 | computation | Reference Data From Materials Project: {formula:Te2MoCl12,spaceGroup:R-3,id:mp-541756} |
| RD_318173651727_000 | computation | ClK 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_318709622540_000 | computation | Reference Data From Materials Project: {formula:H5ClO6,spaceGroup:P2_12_12_1,id:mp-626219} |
| RD_319273182522_000 | computation | Reference Data From Materials Project: {formula:Pb3(ClO)2,spaceGroup:Pmcn,id:mp-510030} |
| RD_319555950246_000 | computation | Reference Data From Materials Project: {formula:InCl,spaceGroup:P2_13,id:mp-23276} |
| RD_320253968852_000 | computation | Reference Data From Materials Project: {formula:AsS3(ClF2)3,spaceGroup:P-1,id:mp-23112} |
| RD_320277765151_000 | computation | Reference Data From Materials Project: {formula:Ca3AsCl3,spaceGroup:Pm-3m,id:mp-28069} |
| RD_320734157312_000 | computation | ClRb 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_320838628330_000 | computation | Reference Data From Materials Project: {formula:CsSn2Cl5,spaceGroup:I4/mcm,id:mp-30164} |
| RD_320865219304_000 | computation | Reference Data From Materials Project: {formula:Rb4Cu5Cl9,spaceGroup:Pc,id:mp-29449} |
| RD_321156274394_000 | computation | Reference Data From Materials Project: {formula:Ce10Ga5Cl4,spaceGroup:I4/mcm,id:mp-30276} |
| RD_321541445653_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl4Si8ClO24,spaceGroup:P1,id:mp-684921} |
| RD_322691143817_000 | computation | Reference Data From Materials Project: {formula:K3HPdS2(ClO3)2,spaceGroup:Cmc2_1,id:mp-697127} |
| RD_323115055509_000 | computation | Reference Data From Materials Project: {formula:GdMoClO4,spaceGroup:C2/m,id:mp-565335} |
| RD_323659387252_000 | computation | Reference Data From Materials Project: {formula:HgPb2(ClO)2,spaceGroup:C2/m,id:mp-546862} |
| RD_323789924922_000 | computation | Reference Data From Materials Project: {formula:Mn2H30C9N3Cl7,spaceGroup:P6_3mc,id:mp-568698} |
| RD_323814395249_000 | computation | Reference Data From Materials Project: {formula:P2H12N7Cl,spaceGroup:P-1,id:mp-758356} |
| RD_324092754113_000 | computation | Reference Data From Materials Project: {formula:Bi12Cl5O16,spaceGroup:C2/m,id:mp-766035} |
| RD_324367857908_000 | computation | Reference Data From Materials Project: {formula:Ta(TeCl3)2,spaceGroup:P-1,id:mp-29428} |
| RD_324387058182_000 | computation | Reference Data From Materials Project: {formula:AsHPb4(ClO)4,spaceGroup:P2_1/c,id:mp-707734} |
| RD_324597996533_000 | computation | Reference Data From Materials Project: {formula:SbClO,spaceGroup:P2_1/c,id:mp-504662} |
| RD_324823631862_000 | computation | Reference Data From Materials Project: {formula:TaCl4F,spaceGroup:I-4,id:mp-27854} |
| RD_324866386552_000 | computation | Reference Data From Materials Project: {formula:NdCl3,spaceGroup:P6_3/m,id:mp-23183} |
| RD_325472370248_000 | computation | Reference Data From Materials Project: {formula:Hg3S2ICl,spaceGroup:C2/m,id:mp-542474} |
| RD_325487741727_000 | computation | Reference Data From Materials Project: {formula:AsC4S4N4Cl2O2F5,spaceGroup:P2_1/c,id:mp-555067} |
| RD_325740832655_000 | computation | Reference Data From Materials Project: {formula:P3H4N5Cl4,spaceGroup:P2_1/c,id:mp-705530} |
| RD_326042728386_000 | computation | Reference Data From Materials Project: {formula:RbMnCl3,spaceGroup:P6_3/mmc,id:mp-569309} |
| RD_326238483926_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2Cl9,spaceGroup:P321,id:mp-567196} |
| RD_326363561108_000 | computation | Reference Data From Materials Project: {formula:K2FeH2Cl5O,spaceGroup:Pcmn,id:mp-25745} |
| RD_326530208591_000 | computation | Reference Data From Materials Project: {formula:KTcCl3,spaceGroup:Cc,id:mp-28408} |
| RD_326691373458_000 | computation | Reference Data From Materials Project: {formula:H3ClO5,spaceGroup:Pnma,id:mp-625148} |
| RD_326925430451_000 | computation | Reference Data From Materials Project: {formula:TlHg3As2Cl3,spaceGroup:Pcmb,id:mp-628647} |
| RD_326940853891_000 | computation | Reference Data From Materials Project: {formula:LaNb2CuClO7,spaceGroup:P4/mmm,id:mp-669354} |
| RD_327036998919_000 | computation | Reference Data From Materials Project: {formula:Dy5Cl11,spaceGroup:P2_1/m,id:mp-669497} |
| RD_327042753155_000 | computation | Reference Data From Materials Project: {formula:AuSeClO3,spaceGroup:P-1,id:mp-560549} |
| RD_327258333901_000 | computation | Reference Data From Materials Project: {formula:VCl2,spaceGroup:P-3m1,id:mp-22877} |
| RD_327631524273_000 | computation | Reference Data From Materials Project: {formula:SbCNCl4O,spaceGroup:P6_3/m,id:mp-557961} |
| RD_328217922636_000 | computation | ClRb 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_328386930479_000 | computation | Reference Data From Materials Project: {formula:MnH12C2(NCl2)2,spaceGroup:P4_2/ncm,id:mp-569124} |
| RD_328392835666_000 | computation | Reference Data From Materials Project: {formula:Sm2Ta2Cl2O7,spaceGroup:C2/m,id:mp-554623} |
| RD_328461245283_000 | computation | Reference Data From Materials Project: {formula:CsHg5Cl11,spaceGroup:C2/m,id:mp-568628} |
| RD_329502057761_000 | computation | Reference Data From Materials Project: {formula:K2OsCl6,spaceGroup:Fm-3m,id:mp-23533} |
| RD_329531393719_000 | computation | Reference Data From Materials Project: {formula:Ce3NCl6,spaceGroup:Pbca,id:mp-667362} |
| RD_329745948630_000 | computation | Reference Data From Materials Project: {formula:BaH6Cl2O11,spaceGroup:P6_3/m,id:mp-23944} |
| RD_329955209076_000 | computation | Reference Data From Materials Project: {formula:HgClO3,spaceGroup:P2_1/c,id:mp-30937} |
| RD_330340859837_000 | computation | Reference Data From Materials Project: {formula:EuCl2,spaceGroup:Pmnb,id:mp-22887} |
| RD_331072983810_000 | computation | Reference Data From Materials Project: {formula:ReCl4O,spaceGroup:P2_1/c,id:mp-27297} |
| RD_331358268550_000 | computation | Reference Data From Materials Project: {formula:Re2N2ClF9,spaceGroup:Pcmn,id:mp-647727} |
| RD_331606110340_000 | computation | Reference Data From Materials Project: {formula:Sr4Cl6O,spaceGroup:P6_3mc,id:mp-23321} |
| RD_331735874525_000 | computation | Reference Data From Materials Project: {formula:K2PuCl6,spaceGroup:C2/m,id:mp-505397} |
| RD_333116761112_000 | computation | Reference Data From Materials Project: {formula:K2SbCl5,spaceGroup:P2_1/c,id:mp-27241} |
| RD_333698937445_000 | computation | Reference Data From Materials Project: {formula:SbH6C(NCl2)3,spaceGroup:P2_1/c,id:mp-703545} |
| RD_333785525246_000 | computation | Reference Data From Materials Project: {formula:InCl3,spaceGroup:P6_3/mmc,id:mp-862983} |
| RD_334179917934_000 | computation | Reference Data From Materials Project: {formula:ZrSnCl6,spaceGroup:Pc,id:mp-29018} |
| RD_334189781745_000 | computation | ClLi 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_334253649216_000 | computation | Reference Data From Materials Project: {formula:P3Pb5ClO12,spaceGroup:P6_3/m,id:mp-504748} |
| RD_334508690079_000 | computation | Reference Data From Materials Project: {formula:AsCl3,spaceGroup:P2_12_12_1,id:mp-23280} |
| RD_334619992349_000 | computation | Reference Data From Materials Project: {formula:TiSCl6O,spaceGroup:P-1,id:mp-554370} |
| RD_334680436179_000 | computation | ClK 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_334776273434_000 | computation | Reference Data From Materials Project: {formula:Mg2MnH24(ClO2)6,spaceGroup:P31c,id:mp-744644} |
| RD_334939959971_000 | computation | Reference Data From Materials Project: {formula:TeS4(NCl)4,spaceGroup:Cc,id:mp-554646} |
| RD_335373764377_000 | computation | Reference Data From Materials Project: {formula:P3BrCl14,spaceGroup:I4,id:mp-29033} |
| RD_335809389111_000 | computation | Reference Data From Materials Project: {formula:Cs3B12H12Cl,spaceGroup:R-3m,id:mp-24799} |
| RD_337419308228_000 | computation | Reference Data From Materials Project: {formula:CsRb(MnCl3)2,spaceGroup:P6_3/mmc,id:mp-568508} |
| RD_337655821750_000 | computation | Reference Data From Materials Project: {formula:ICl2,spaceGroup:P4_2/mnm,id:mp-864616} |
| RD_337906354494_000 | computation | Reference Data From Materials Project: {formula:K2PtCl6,spaceGroup:Fm-3m,id:mp-23513} |
| RD_338081329120_000 | computation | Reference Data From Materials Project: {formula:LiAlS3(Cl2O3)2,spaceGroup:Pnma,id:mp-556310} |
| RD_338247403686_000 | computation | Reference Data From Materials Project: {formula:PCl5,spaceGroup:C2/m,id:mp-569410} |
| RD_338347530927_000 | computation | Reference Data From Materials Project: {formula:Cs2AgAuCl6,spaceGroup:Fm-3m,id:mp-568448} |
| RD_338375152406_000 | computation | Reference Data From Materials Project: {formula:Ba5Co5ClO13,spaceGroup:P6_3/mmc,id:mp-505813} |
| RD_338382979453_000 | computation | Reference Data From Materials Project: {formula:H4CN5Cl,spaceGroup:Cc,id:mp-696231} |
| RD_338548170522_000 | computation | Reference Data From Materials Project: {formula:CuW3Cl7,spaceGroup:Pn3,id:mp-29557} |
| RD_338809390555_000 | computation | Reference Data From Materials Project: {formula:Na2Pr4Cl9O2,spaceGroup:P2_1/m,id:mp-555829} |
| RD_340409964316_000 | computation | Reference Data From Materials Project: {formula:Rb3Au3Cl8,spaceGroup:C2/c,id:mp-27301} |
| RD_340835455351_000 | computation | Reference Data From Materials Project: {formula:KMnCl3,spaceGroup:Pmnb,id:mp-567530} |
| RD_340920538958_000 | computation | Reference Data From Materials Project: {formula:KH2Au(Cl2O)2,spaceGroup:Pbcn,id:mp-696650} |
| RD_341437328101_000 | computation | Reference Data From Materials Project: {formula:CsCuCl3,spaceGroup:P6_122,id:mp-23032} |
| RD_341700308103_000 | computation | Reference Data From Materials Project: {formula:K4ErP6H6ClO21,spaceGroup:P6_3/m,id:mp-698475} |
| RD_342309354122_000 | computation | Reference Data From Materials Project: {formula:ScHCl,spaceGroup:R-3m,id:mp-24081} |
| RD_342358383286_000 | computation | Reference Data From Materials Project: {formula:B2H10C2NClO3,spaceGroup:P-1,id:mp-554598} |
| RD_342834217528_000 | computation | Reference Data From Materials Project: {formula:La4C2Cl5,spaceGroup:Immm,id:mp-569637} |
| RD_342898541868_000 | computation | Reference Data From Materials Project: {formula:PCl2OF,spaceGroup:P2_1/c,id:mp-557522} |
| RD_343430989808_000 | computation | Reference Data From Materials Project: {formula:H8Pd(NCl3)2,spaceGroup:P2_1/c,id:mp-643735} |
| RD_344104297020_000 | computation | Reference Data From Materials Project: {formula:TiHg6As4Cl7,spaceGroup:Pa3,id:mp-570995} |
| RD_344183058014_000 | computation | Reference Data From Materials Project: {formula:Rb2PdCl6,spaceGroup:Fm-3m,id:mp-28145} |
| RD_344348699846_000 | computation | Reference Data From Materials Project: {formula:Cu5Se2(ClO4)2,spaceGroup:P2_1/c,id:mp-23119} |
| RD_344815778095_000 | computation | ClLi 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_345000254312_000 | computation | Reference Data From Materials Project: {formula:Tl4Pd3Cl10,spaceGroup:I-42d,id:mp-574580} |
| RD_345218896947_000 | computation | Reference Data From Materials Project: {formula:AlTlCl4,spaceGroup:Pmcn,id:mp-567716} |
| RD_345248968721_000 | computation | Reference Data From Materials Project: {formula:Pt(SCl4)2,spaceGroup:P2_1/c,id:mp-28721} |
| RD_345306959241_000 | computation | Reference Data From Materials Project: {formula:P2NCl5O,spaceGroup:P2_1/c,id:mp-559917} |
| RD_345473673870_000 | computation | Reference Data From Materials Project: {formula:H5C2ClO,spaceGroup:P2_1/c,id:mp-559535} |
| RD_345885963499_000 | computation | Reference Data From Materials Project: {formula:SiWCl2,spaceGroup:Fm-3m,id:mp-631389} |
| RD_346481563622_000 | computation | Reference Data From Materials Project: {formula:WSe6ICl6,spaceGroup:P-1,id:mp-568572} |
| RD_346730358264_000 | computation | Reference Data From Materials Project: {formula:BiSCl,spaceGroup:Pmnb,id:mp-23318} |
| RD_346888052388_000 | computation | Reference Data From Materials Project: {formula:MgH12(ClO5)2,spaceGroup:P4_2/nmc,id:mp-707373} |
| RD_347021041426_000 | computation | Reference Data From Materials Project: {formula:KBiN(ClO)3,spaceGroup:P2_1/c,id:mp-649415} |
| RD_347114893802_000 | computation | Reference Data From Materials Project: {formula:Al3Bi5Cl12,spaceGroup:R-3c,id:mp-646102} |
| RD_347280775613_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P2_1/c,id:mp-851090} |
| RD_348060587915_000 | computation | Reference Data From Materials Project: {formula:Cs3Fe2Cl9,spaceGroup:P6_3/mmc,id:mp-29575} |
| RD_348073732903_000 | computation | Reference Data From Materials Project: {formula:Rb2AgCl3,spaceGroup:Pmnb,id:mp-29693} |
| RD_348357950344_000 | computation | Reference Data From Materials Project: {formula:Hg3AsS4Cl,spaceGroup:P6_3mc,id:mp-559355} |
| RD_348528024180_000 | computation | Reference Data From Materials Project: {formula:Ag5Hg4P8Cl5,spaceGroup:C2/m,id:mp-568540} |
| RD_348558090417_000 | computation | Reference Data From Materials Project: {formula:Al2VCl8,spaceGroup:C2/c,id:mp-568443} |
| RD_348888277108_000 | computation | Reference Data From Materials Project: {formula:VNCl4,spaceGroup:P-1,id:mp-27868} |
| RD_349433365094_000 | computation | Reference Data From Materials Project: {formula:UTa2S6Cl6O,spaceGroup:P-1,id:mp-866812} |
| RD_349630281954_000 | computation | Reference Data From Materials Project: {formula:NaH4ClO2,spaceGroup:P2_1/c,id:mp-504600} |
| RD_350300777778_000 | computation | Reference Data From Materials Project: {formula:PCN2Cl3,spaceGroup:P2_1/c,id:mp-679969} |
| RD_350782627560_000 | computation | Reference Data From Materials Project: {formula:BaCSNCl,spaceGroup:P2_1/m,id:mp-556856} |
| RD_351054513866_000 | computation | Reference Data From Materials Project: {formula:EuCl3,spaceGroup:P6_3/m,id:mp-569895} |
| RD_351082859440_000 | computation | Reference Data From Materials Project: {formula:Nb3Cl8,spaceGroup:P-3m1,id:mp-29950} |
| RD_351272743081_000 | computation | Reference Data From Materials Project: {formula:Na6MnCl8,spaceGroup:Fm-3m,id:mp-27125} |
| RD_351419485082_000 | computation | Reference Data From Materials Project: {formula:PtCl2,spaceGroup:P-1,id:mp-684670} |
| RD_352707385361_000 | computation | Reference Data From Materials Project: {formula:AcCl3,spaceGroup:P6_3/m,id:mp-27971} |
| RD_352722067333_000 | computation | Reference Data From Materials Project: {formula:MnH9CNCl3O2,spaceGroup:P2_1/c,id:mp-743948} |
| RD_352734104169_000 | computation | Reference Data From Materials Project: {formula:CS2(NCl)3,spaceGroup:P-1,id:mp-560879} |
| RD_353255594474_000 | computation | Reference Data From Materials Project: {formula:RePCl8O,spaceGroup:Pmcn,id:mp-554317} |
| RD_353541786760_000 | computation | Reference Data From Materials Project: {formula:CsReCl4,spaceGroup:C2cm,id:mp-567702} |
| RD_354524549439_000 | computation | ClNa 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_354789777011_000 | computation | Reference Data From Materials Project: {formula:Ag4Te(ClO3)2,spaceGroup:P2_13,id:mp-738646} |
| RD_354996866553_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3ClO15,spaceGroup:P6_3cm,id:mp-556647} |
| RD_354997817061_000 | computation | Reference Data From Materials Project: {formula:Cs2LiLuCl6,spaceGroup:Fm-3m,id:mp-570379} |
| RD_356297504102_000 | computation | Reference Data From Materials Project: {formula:P2H19C6I2NCl4,spaceGroup:P2_1/c,id:mp-567256} |
| RD_356940771624_000 | computation | Reference Data From Materials Project: {formula:Na4BeAlSi4ClO12,spaceGroup:Cc,id:mp-42508} |
| RD_357184230401_000 | computation | Reference Data From Materials Project: {formula:Rb2CrCl4,spaceGroup:I4/mmm,id:mp-23483} |
| RD_357385643025_000 | computation | Reference Data From Materials Project: {formula:Zr6BCl14,spaceGroup:Cmce,id:mp-29358} |
| RD_357500322051_000 | computation | Reference Data From Materials Project: {formula:ZrNCl,spaceGroup:P-3m1,id:mp-672350} |
| RD_358787159549_000 | computation | Reference Data From Materials Project: {formula:CsCl,spaceGroup:Fm-3m,id:mp-573697} |
| RD_358885107430_000 | computation | Reference Data From Materials Project: {formula:K4NpS2ClO10,spaceGroup:P2/c,id:mp-553977} |
| RD_360084849943_000 | computation | Reference Data From Materials Project: {formula:InHg6As4Cl7,spaceGroup:Pa3,id:mp-571341} |
| RD_360519573614_000 | computation | Reference Data From Materials Project: {formula:YbBi2ClO4,spaceGroup:P4/mmm,id:mp-561808} |
| RD_360523330844_000 | computation | Reference Data From Materials Project: {formula:Ba2Y5Cl19,spaceGroup:P2_1,id:mp-768958} |
| RD_361046092770_000 | computation | Reference Data From Materials Project: {formula:Ag5P(S2Cl)2,spaceGroup:C2mm,id:mp-559847} |
| RD_361066587506_000 | computation | Reference Data From Materials Project: {formula:PNCl2,spaceGroup:P2_12_12_1,id:mp-652364} |
| RD_361137426232_000 | computation | Reference Data From Materials Project: {formula:NiH8(ClO2)2,spaceGroup:P2_1/c,id:mp-735531} |
| RD_361561774571_000 | computation | Reference Data From Materials Project: {formula:PrCl3,spaceGroup:P6_3/m,id:mp-23211} |
| RD_361935614223_000 | computation | Reference Data From Materials Project: {formula:Hg3AsS4Cl,spaceGroup:P6_3mc,id:mp-559355} |
| RD_362021855326_000 | computation | Reference Data From Materials Project: {formula:C28Cl5,spaceGroup:Cmcm,id:mp-647192} |
| RD_362146408739_000 | computation | Reference Data From Materials Project: {formula:LiFe2(ClO)2,spaceGroup:Pm2m,id:mp-771637} |
| RD_362197892701_000 | computation | Reference Data From Materials Project: {formula:UH12(ClO2)3,spaceGroup:P2/c,id:mp-24333} |
| RD_362496342765_000 | computation | Reference Data From Materials Project: {formula:MoCl5,spaceGroup:C2/m,id:mp-571256} |
| RD_362520324582_000 | computation | Reference Data From Materials Project: {formula:K3ClO,spaceGroup:Pnam,id:mp-572291} |
| RD_362760998676_000 | computation | Reference Data From Materials Project: {formula:Rb4V5CdClO15,spaceGroup:P4,id:mp-624130} |
| RD_362793209069_000 | computation | Reference Data From Materials Project: {formula:Sc2NCl2,spaceGroup:P-3m1,id:mp-28480} |
| RD_363042405565_000 | computation | Reference Data From Materials Project: {formula:CuCl,spaceGroup:Fm-3m,id:mp-571386} |
| RD_363043286198_000 | computation | Reference Data From Materials Project: {formula:YbMoClO4,spaceGroup:C2/m,id:mp-866267} |
| RD_363161206370_000 | computation | Reference Data From Materials Project: {formula:TmClO,spaceGroup:Pmnm,id:mp-754113} |
| RD_363162401318_000 | computation | Reference Data From Materials Project: {formula:Pr2NCl3,spaceGroup:Imcb,id:mp-28969} |
| RD_363165505231_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P-31m,id:mp-567354} |
| RD_363191560617_000 | computation | Reference Data From Materials Project: {formula:MnH12C2(NCl2)2,spaceGroup:Pccn,id:mp-600219} |
| RD_363209724981_000 | computation | Reference Data From Materials Project: {formula:Re2SCl12,spaceGroup:P2_1/m,id:mp-556726} |
| RD_363260943089_000 | computation | Reference Data From Materials Project: {formula:Mo6PbCl14,spaceGroup:Pn3,id:mp-583553} |
| RD_364292255706_000 | computation | Reference Data From Materials Project: {formula:Tb10Cs3C4Cl21,spaceGroup:C2/c,id:mp-571397} |
| RD_364386662591_000 | computation | Reference Data From Materials Project: {formula:UPCl10,spaceGroup:P-1,id:mp-540927} |
| RD_365148945588_000 | computation | Reference Data From Materials Project: {formula:TmMoClO4,spaceGroup:C2/m,id:mp-565693} |
| RD_365429542892_000 | computation | Reference Data From Materials Project: {formula:HgCSNCl,spaceGroup:Pmcn,id:mp-559882} |
| RD_366009068542_000 | computation | Reference Data From Materials Project: {formula:CrH36C12S6(ClO2)3,spaceGroup:R-3,id:mp-25498} |
| RD_366208179907_000 | computation | Reference Data From Materials Project: {formula:KCuCl3,spaceGroup:P2_1/c,id:mp-27450} |
| RD_366949257959_000 | computation | Reference Data From Materials Project: {formula:Gd6C3Cl5,spaceGroup:C2/m,id:mp-621024} |
| RD_367333070959_000 | computation | Reference Data From Materials Project: {formula:K3RhCl6,spaceGroup:P2_1/c,id:mp-28837} |
| RD_367341079123_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:Pnma,id:mp-769049} |
| RD_367389027831_000 | computation | Reference Data From Materials Project: {formula:H14RhC6NClO4,spaceGroup:P-1,id:mp-561074} |
| RD_368214426718_000 | computation | Reference Data From Materials Project: {formula:Hg3ClO,spaceGroup:C2/c,id:mp-558934} |
| RD_368759893465_000 | computation | Reference Data From Materials Project: {formula:Cs2U(Cl2O)2,spaceGroup:C2/m,id:mp-541275} |
| RD_368785195120_000 | computation | Reference Data From Materials Project: {formula:BaHClO,spaceGroup:Pmnb,id:mp-24565} |
| RD_369580568643_000 | computation | Reference Data From Materials Project: {formula:PS2N3(Cl2O)2,spaceGroup:P2_1/c,id:mp-559089} |
| RD_370299810422_000 | computation | Reference Data From Materials Project: {formula:ErCl3,spaceGroup:P6_3/mmc,id:mp-867891} |
| RD_370372433449_000 | computation | Reference Data From Materials Project: {formula:VOsCl,spaceGroup:F-43m,id:mp-631436} |
| RD_370405741126_000 | computation | Reference Data From Materials Project: {formula:Rb2TeCl6,spaceGroup:Fm-3m,id:mp-22975} |
| RD_370590521860_000 | computation | Reference Data From Materials Project: {formula:Sb6H3CCl13O10,spaceGroup:P2_1/c,id:mp-708066} |
| RD_370980558207_000 | computation | Reference Data From Materials Project: {formula:HCl,spaceGroup:I4/mmm,id:mp-634101} |
| RD_371472189375_000 | computation | Reference Data From Materials Project: {formula:VH21C7N4Cl7,spaceGroup:C2/c,id:mp-710509} |
| RD_371960929387_000 | computation | Reference Data From Materials Project: {formula:Ba5P3ClO12,spaceGroup:P6_3/m,id:mp-558349} |
| RD_372010625035_000 | computation | Reference Data From Materials Project: {formula:Na2UCl6,spaceGroup:P-3m1,id:mp-570955} |
| RD_372212744459_000 | computation | Reference Data From Materials Project: {formula:GdClO,spaceGroup:P4/nmm,id:mp-23050} |
| RD_372220964038_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_372530510032_000 | computation | Reference Data From Materials Project: {formula:Sm2SCl4,spaceGroup:C2/c,id:mp-29880} |
| RD_372714605815_000 | computation | Reference Data From Materials Project: {formula:Na3Nd5Cl18,spaceGroup:P-6,id:mp-675555} |
| RD_372780478110_000 | computation | Reference Data From Materials Project: {formula:FeCl3,spaceGroup:P312,id:mp-583463} |
| RD_372822341113_000 | computation | Reference Data From Materials Project: {formula:Cd3PCl3,spaceGroup:P-3m1,id:mp-29415} |
| RD_373189399133_000 | computation | Reference Data From Materials Project: {formula:Li4Be3P3ClO12,spaceGroup:P-43n,id:mp-560894} |
| RD_373253380150_000 | computation | Reference Data From Materials Project: {formula:Cu2As4S3Cl2,spaceGroup:P2_1/m,id:mp-560845} |
| RD_373299738488_000 | computation | Reference Data From Materials Project: {formula:AlTeCl7,spaceGroup:P2_1/c,id:mp-573751} |
| RD_373855087036_000 | computation | Reference Data From Materials Project: {formula:YbSeClO3,spaceGroup:Pmnb,id:mp-672688} |
| RD_374034824313_000 | computation | Reference Data From Materials Project: {formula:ZnH12N3Cl5,spaceGroup:Pnma,id:mp-723044} |
| RD_374276006578_000 | computation | Reference Data From Materials Project: {formula:K2PtN3(ClO2)3,spaceGroup:P2_1/m,id:mp-558532} |
| RD_374591807099_000 | computation | Reference Data From Materials Project: {formula:Li6FeCl8,spaceGroup:Fm-3m,id:mp-28828} |
| RD_375691631324_000 | computation | Reference Data From Materials Project: {formula:Sr20P12Cl(O16F)3,spaceGroup:P1,id:mp-720255} |
| RD_375947278413_000 | computation | Reference Data From Materials Project: {formula:Cs4Sc6CCl13,spaceGroup:I4_1/amd,id:mp-568135} |
| RD_376394186878_000 | computation | Reference Data From Materials Project: {formula:Y(AlCl4)3,spaceGroup:P3_112,id:mp-570857} |
| RD_376432079690_000 | computation | Reference Data From Materials Project: {formula:Re(Te4Cl3)2,spaceGroup:C2/c,id:mp-624000} |
| RD_376568322015_000 | computation | Reference Data From Materials Project: {formula:HgCl2,spaceGroup:Pcmn,id:mp-22855} |
| RD_377543594874_000 | computation | Reference Data From Materials Project: {formula:Al2CoCl8,spaceGroup:C2/c,id:mp-540759} |
| RD_377962173858_000 | computation | Reference Data From Materials Project: {formula:Pd2Cl2O,spaceGroup:I4_1/amd,id:mp-28323} |
| RD_378068301144_000 | computation | Reference Data From Materials Project: {formula:DyTiClO3,spaceGroup:C2/m,id:mp-556108} |
| RD_378465868955_000 | computation | Reference Data From Materials Project: {formula:Sc7BCl12,spaceGroup:R-3,id:mp-505489} |
| RD_378473830380_000 | computation | Reference Data From Materials Project: {formula:BaYCl5,spaceGroup:P2_1/c,id:mp-768965} |
| RD_378575108882_000 | computation | Reference Data From Materials Project: {formula:HoCl2,spaceGroup:P4_2/mnm,id:mp-864641} |
| RD_378607139417_000 | computation | Reference Data From Materials Project: {formula:AlSiH9C3Cl2O,spaceGroup:P2_1/c,id:mp-24308} |
| RD_378642956034_000 | computation | Reference Data From Materials Project: {formula:Ca2Cu(ClO)2,spaceGroup:I4/mmm,id:mp-23143} |
| RD_379072778365_000 | computation | Reference Data From Materials Project: {formula:AsSClOF8,spaceGroup:P2_1/c,id:mp-41092} |
| RD_379243442388_000 | computation | Reference Data From Materials Project: {formula:AlH12(ClO2)3,spaceGroup:R-3c,id:mp-23743} |
| RD_379521108958_000 | computation | Reference Data From Materials Project: {formula:BaCl2,spaceGroup:Pmnb,id:mp-23199} |
| RD_379756317470_000 | computation | Reference Data From Materials Project: {formula:CuMo3Cl7,spaceGroup:Pn3,id:mp-568397} |
| RD_379958804849_000 | computation | Reference Data From Materials Project: {formula:CaH12(ClO3)2,spaceGroup:P321,id:mp-23914} |
| RD_380064062182_000 | computation | Reference Data From Materials Project: {formula:TlRe6Se8Cl3,spaceGroup:P-1,id:mp-23635} |
| RD_380126054957_000 | computation | Reference Data From Materials Project: {formula:Sm3Si2ClO8,spaceGroup:Pbnm,id:mp-23622} |
| RD_380219221350_000 | computation | Reference Data From Materials Project: {formula:CrH17N4Cl2O3,spaceGroup:P-1,id:mp-25500} |
| RD_380320065717_000 | computation | Reference Data From Materials Project: {formula:Hg6BiAs4Cl7,spaceGroup:Pa3,id:mp-570652} |
| RD_380576339430_000 | computation | Reference Data From Materials Project: {formula:Pr4Si4N7ClO3,spaceGroup:P2_12_12_1,id:mp-699390} |
| RD_380685601473_000 | computation | Reference Data From Materials Project: {formula:KTiCl3,spaceGroup:P6_3,id:mp-568270} |
| RD_381070274687_000 | computation | Reference Data From Materials Project: {formula:TeOsCl2,spaceGroup:F-43m,id:mp-631398} |
| RD_381141699844_000 | computation | Reference Data From Materials Project: {formula:Li2CrCl4,spaceGroup:C2/c,id:mp-29582} |
| RD_381283505152_000 | computation | Reference Data From Materials Project: {formula:H12PtN6(ClO3)2,spaceGroup:P-1,id:mp-722864} |
| RD_381296805335_000 | computation | Reference Data From Materials Project: {formula:PNClF,spaceGroup:Cmc2_1,id:mp-554472} |
| RD_382079452270_000 | computation | Reference Data From Materials Project: {formula:MoPNCl6O,spaceGroup:P2_1/c,id:mp-649091} |
| RD_382609194591_000 | computation | Reference Data From Materials Project: {formula:AlS2(NCl2)2,spaceGroup:P2_1/c,id:mp-557272} |
| RD_382682134845_000 | computation | Reference Data From Materials Project: {formula:CuAs4S3Cl,spaceGroup:Pmca,id:mp-558199} |
| RD_383223338385_000 | computation | Reference Data From Materials Project: {formula:CS2NClO2,spaceGroup:P2_1ca,id:mp-23150} |
| RD_384100736958_000 | computation | Reference Data From Materials Project: {formula:Te3Cl2,spaceGroup:P2_1/c,id:mp-27628} |
| RD_384242280644_000 | computation | Reference Data From Materials Project: {formula:UCl6,spaceGroup:P-3m1,id:mp-23250} |
| RD_384264707118_000 | computation | Reference Data From Materials Project: {formula:K2MnCl6,spaceGroup:Fm-3m,id:mp-27304} |
| RD_384788254103_000 | computation | Reference Data From Materials Project: {formula:H6CN3ClO,spaceGroup:P2_12_12_1,id:mp-23909} |
| RD_384942890343_000 | computation | ClNa 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_385050966434_000 | computation | Reference Data From Materials Project: {formula:NbPCl8O,spaceGroup:Pmcn,id:mp-560255} |
| RD_385151556801_000 | computation | Reference Data From Materials Project: {formula:CuCl,spaceGroup:F-43m,id:mp-22914} |
| RD_385297712252_000 | computation | Reference Data From Materials Project: {formula:KCl,spaceGroup:Pm-3m,id:mp-23289} |
| RD_385688026402_000 | computation | Reference Data From Materials Project: {formula:GaS5N5Cl4,spaceGroup:Pnma,id:mp-560637} |
| RD_385990275011_000 | computation | Reference Data From Materials Project: {formula:KNiCl3,spaceGroup:P6_3cm,id:mp-27366} |
| RD_386254564470_000 | computation | Reference Data From Materials Project: {formula:CuH8C4N8(ClO)2,spaceGroup:P-1,id:mp-696290} |
| RD_386813489001_000 | computation | Reference Data From Materials Project: {formula:AgH2ClO5,spaceGroup:Pcab,id:mp-24053} |
| RD_386979677647_000 | computation | Reference Data From Materials Project: {formula:Na8Be3Si9(ClO12)2,spaceGroup:P1,id:mp-40201} |
| RD_387169038536_000 | computation | Reference Data From Materials Project: {formula:AgCl,spaceGroup:P2_1/m,id:mp-570687} |
| RD_387290750518_000 | computation | Cl 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_387527295043_000 | computation | ClI in AFLOW crystal prototype A3B_aP8_2_3i_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_387533906304_000 | computation | Reference Data From Materials Project: {formula:VH8C10N3Cl4,spaceGroup:P2_1/c,id:mp-706688} |
| RD_387723002661_000 | computation | Reference Data From Materials Project: {formula:LuH24C4N4Cl7,spaceGroup:P2,id:mp-600181} |
| RD_387843589696_000 | computation | Reference Data From Materials Project: {formula:BaPdCl4,spaceGroup:Pcnb,id:mp-30102} |
| RD_388256481072_000 | computation | Reference Data From Materials Project: {formula:As3Pb5ClO9,spaceGroup:P6_3/m,id:mp-510724} |
| RD_388400341133_000 | computation | Reference Data From Materials Project: {formula:Mn3B7ClO13,spaceGroup:Pca2_1,id:mp-566077} |
| RD_388550222712_000 | computation | Reference Data From Materials Project: {formula:Cd2P3Cl,spaceGroup:C2/c,id:mp-644431} |
| RD_388696337309_000 | computation | Reference Data From Materials Project: {formula:RhC2ClO2,spaceGroup:I-42d,id:mp-559788} |
| RD_388802079376_000 | computation | Reference Data From Materials Project: {formula:RbTiCl3,spaceGroup:P6_3/mmc,id:mp-28282} |
| RD_389556507515_000 | computation | Reference Data From Materials Project: {formula:Ca3C3Cl2,spaceGroup:Cmcm,id:mp-28160} |
| RD_389595130438_000 | computation | Reference Data From Materials Project: {formula:H3CSClO,spaceGroup:P2_1/c,id:mp-644221} |
| RD_391213527150_000 | computation | Reference Data From Materials Project: {formula:Re3(SCl)7,spaceGroup:P31c,id:mp-680059} |
| RD_391221884699_000 | computation | Reference Data From Materials Project: {formula:Li5V5Cl16,spaceGroup:C2me,id:mp-532443} |
| RD_391404011709_000 | computation | Reference Data From Materials Project: {formula:MoS2N2Cl5,spaceGroup:P-1,id:mp-558183} |
| RD_391589204133_000 | computation | Reference Data From Materials Project: {formula:Cs2TlCl5,spaceGroup:Pmnb,id:mp-541696} |
| RD_391948691545_000 | computation | Reference Data From Materials Project: {formula:SnSe2(Cl4O)2,spaceGroup:C2/c,id:mp-560193} |
| RD_392206695421_000 | computation | Reference Data From Materials Project: {formula:PmCl3,spaceGroup:P6_3/mmc,id:mp-863658} |
| RD_392950613564_000 | computation | Reference Data From Materials Project: {formula:MnClO3,spaceGroup:Ccm2_1,id:mp-560357} |
| RD_393032321221_000 | computation | Reference Data From Materials Project: {formula:Rb6LiNd11Se12(Cl4O9)4,spaceGroup:I4/mcm,id:mp-607785} |
| RD_393551076152_000 | computation | Reference Data From Materials Project: {formula:Nb6InCl15,spaceGroup:Pcmm,id:mp-651907} |
| RD_393677445676_000 | computation | Reference Data From Materials Project: {formula:K3Mn2Cl7,spaceGroup:I4/mmm,id:mp-28076} |
| RD_393822959159_000 | computation | Reference Data From Materials Project: {formula:PNCl2,spaceGroup:P4_2/n,id:mp-571213} |
| RD_394218328981_000 | computation | Reference Data From Materials Project: {formula:PNCl2,spaceGroup:Pcmn,id:mp-23375} |
| RD_394599657880_000 | computation | Reference Data From Materials Project: {formula:CuHgSCl,spaceGroup:Pmcm,id:mp-672253} |
| RD_394667563298_000 | computation | Reference Data From Materials Project: {formula:Cu2H3ClO3,spaceGroup:Pnma,id:mp-510547} |
| RD_394696144868_000 | computation | Reference Data From Materials Project: {formula:RbZnH2Se2ClO6,spaceGroup:P2/c,id:mp-867129} |
| RD_395501469099_000 | computation | Reference Data From Materials Project: {formula:GdH6C6Cl3(O3F2)3,spaceGroup:P2_1/c,id:mp-605688} |
| RD_395902092073_000 | computation | Reference Data From Materials Project: {formula:KMgCl3,spaceGroup:Pbnm,id:mp-27865} |
| RD_396191841885_000 | computation | Reference Data From Materials Project: {formula:Na3ClO,spaceGroup:Pm-3m,id:mp-28602} |
| RD_396669413011_000 | computation | Reference Data From Materials Project: {formula:LaH6(ClO3)3,spaceGroup:P-62c,id:mp-554650} |
| RD_397505609890_000 | computation | Reference Data From Materials Project: {formula:Si3(Cl4O)2,spaceGroup:Pbnm,id:mp-30224} |