An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_408663525939_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:Pmnn,id:mp-504397} |
| RD_408694287092_000 | computation | Reference Data From Materials Project: {formula:Th2FeB10,spaceGroup:Pmcb,id:mp-21902} |
| RD_408702366878_000 | computation | Reference Data From Materials Project: {formula:Ag3Sn2(GeP2)3,spaceGroup:I-43m,id:mp-17568} |
| RD_408722951583_000 | computation | Reference Data From Materials Project: {formula:AlFe2W,spaceGroup:Fm-3m,id:mp-862288} |
| RD_408724986405_000 | computation | Reference Data From Materials Project: {formula:Zr5Sn3,spaceGroup:P6_3/mcm,id:mp-510522} |
| RD_408731844461_000 | computation | Reference Data From Materials Project: {formula:H3ClO5,spaceGroup:Pnma,id:mp-625159} |
| RD_408731976693_000 | computation | Reference Data From Materials Project: {formula:Dy2AgIr,spaceGroup:Fm-3m,id:mp-864981} |
| RD_408739782601_000 | computation | Reference Data From Materials Project: {formula:TbTaO4,spaceGroup:P2/c,id:mp-12932} |
| RD_408751916064_000 | computation | Reference Data From Materials Project: {formula:ScAlPd2,spaceGroup:Fm-3m,id:mp-16524} |
| RD_408764385758_000 | computation | Reference Data From Materials Project: {formula:NbHg3F6,spaceGroup:P-31m,id:mp-28357} |
| RD_408764854360_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763197} |
| RD_408779147028_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1nb,id:mp-765177} |
| RD_408780516618_000 | computation | Reference Data From Materials Project: {formula:Li3MnOF4,spaceGroup:Cm,id:mp-767174} |
| RD_408796335607_000 | computation | Reference Data From Materials Project: {formula:Ho6Fe16O,spaceGroup:Im-3m,id:mp-504496} |
| RD_408808256361_000 | computation | Reference Data From Materials Project: {formula:HoSnAu,spaceGroup:F-43m,id:mp-30390} |
| RD_408808371187_000 | computation | Reference Data From Materials Project: {formula:DyMnO3,spaceGroup:P6_3cm,id:mp-562154} |
| RD_408841298337_000 | computation | Reference Data From Materials Project: {formula:SrTiO3,spaceGroup:Pm-3m,id:mp-5229} |
| RD_408847395857_000 | computation | Reference Data From Materials Project: {formula:SbP2O7,spaceGroup:P2_1,id:mp-26342} |
| RD_408861352184_000 | computation | Reference Data From Materials Project: {formula:Mg3Pt,spaceGroup:P6_3/mmc,id:mp-569265} |
| RD_408879657818_000 | computation | Reference Data From Materials Project: {formula:RbSrCO3F,spaceGroup:P-6m2,id:mp-867261} |
| RD_408897630219_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2mm,id:mp-763983} |
| RD_408937828719_000 | computation | Reference Data From Materials Project: {formula:Li2MnOF3,spaceGroup:Pm2_1b,id:mp-765978} |
| RD_408952200623_000 | computation | Reference Data From Materials Project: {formula:Nd5Sn3,spaceGroup:P6_3/mcm,id:mp-510503} |
| RD_408955502630_000 | computation | Reference Data From Materials Project: {formula:BaSiF6,spaceGroup:R-3m,id:mp-5588} |
| RD_408982527146_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Ni2Sn3O16,spaceGroup:Cm,id:mp-775346} |
| RD_408990162918_000 | computation | Reference Data From Materials Project: {formula:SmB4,spaceGroup:P4/mbm,id:mp-8546} |
| RD_409047260721_000 | computation | Reference Data From Materials Project: {formula:Cu8GeS6,spaceGroup:Pnm2_1,id:mp-5546} |
| RD_409054112223_000 | computation | Reference Data From Materials Project: {formula:KPr6OsI10,spaceGroup:Pmcn,id:mp-568343} |
| RD_409055157088_000 | computation | Reference Data From Materials Project: {formula:Nb2Cd2O7,spaceGroup:Fd-3m,id:mp-647999} |
| RD_409058006814_000 | computation | Reference Data From Materials Project: {formula:Si2Ni,spaceGroup:Fm-3m,id:mp-2291} |
| RD_409085356660_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P-1,id:mp-778905} |
| RD_409090514974_000 | computation | Reference Data From Materials Project: {formula:TiSiPt,spaceGroup:F-43m,id:mp-961706} |
| RD_409096093830_000 | computation | Reference Data From Materials Project: {formula:ZrCoSn,spaceGroup:P-62m,id:mp-30563} |
| RD_409131576822_000 | computation | Reference Data From Materials Project: {formula:K2TeBr6,spaceGroup:Fm-3m,id:mp-23505} |
| RD_409133049523_000 | computation | Reference Data From Materials Project: {formula:LaB2Rh3,spaceGroup:P6/mmm,id:mp-3465} |
| RD_409163287516_000 | computation | Reference Data From Materials Project: {formula:V3Zn2O8,spaceGroup:R-3m,id:mp-776282} |
| RD_409167248191_000 | computation | Reference Data From Materials Project: {formula:SrBiBrO2,spaceGroup:Cmcm,id:mp-552234} |
| RD_409175053220_000 | computation | Reference Data From Materials Project: {formula:K6Co2O5,spaceGroup:P4_2/mnm,id:mp-542551} |
| RD_409190489738_000 | computation | Reference Data From Materials Project: {formula:YMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13218} |
| RD_409202985933_000 | computation | Reference Data From Materials Project: {formula:BaS,spaceGroup:Fm-3m,id:mp-1500} |
| RD_409211633933_000 | computation | Reference Data From Materials Project: {formula:U,spaceGroup:Im-3m,id:mp-108} |
| RD_409218423512_000 | computation | Reference Data From Materials Project: {formula:PmSn3,spaceGroup:Pm-3m,id:mp-862960} |
| RD_409224997347_000 | computation | Reference Data From Materials Project: {formula:Sr2SmTa(CuO4)2,spaceGroup:P4/mmm,id:mp-20087} |
| RD_409231653570_000 | computation | Reference Data From Materials Project: {formula:AlVFe2,spaceGroup:Fm-3m,id:mp-5778} |
| RD_409238671098_000 | computation | Reference Data From Materials Project: {formula:CrNiF6,spaceGroup:R-3,id:mp-690539} |
| RD_409241987147_000 | computation | Reference Data From Materials Project: {formula:LiTi2O4,spaceGroup:P2_1/m,id:mp-752942} |
| RD_409284980141_000 | computation | Reference Data From Materials Project: {formula:CaNi5,spaceGroup:P6/mmm,id:mp-774} |
| RD_409286619607_000 | computation | Reference Data From Materials Project: {formula:CrPd3,spaceGroup:Pm-3m,id:mp-865786} |
| RD_409291499435_000 | computation | Reference Data From Materials Project: {formula:CaZn(SiO3)2,spaceGroup:C2/c,id:mp-6693} |
| RD_409329602398_000 | computation | Reference Data From Materials Project: {formula:CeSb,spaceGroup:P4/mmm,id:mp-21140} |
| RD_409335580996_000 | computation | Reference Data From Materials Project: {formula:Li7VP4,spaceGroup:P1,id:mp-675045} |
| RD_409355171308_000 | computation | Reference Data From Materials Project: {formula:Ca4MgAl3,spaceGroup:Pmca,id:mp-640340} |
| RD_409365768730_000 | computation | AlCo in AFLOW crystal prototype A5B2_hP28_194_ahk_ch (Co2Al5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_409369338665_000 | computation | Reference Data From Materials Project: {formula:TiCoSn,spaceGroup:F-43m,id:mp-20453} |
| RD_409371265913_000 | computation | Reference Data From Materials Project: {formula:ScNbTc2,spaceGroup:Fm-3m,id:mp-867795} |
| RD_409372356336_000 | computation | Reference Data From Materials Project: {formula:CoAg3(CN)6,spaceGroup:P-31m,id:mp-6573} |
| RD_409382158526_000 | computation | Reference Data From Materials Project: {formula:CeMnNi4,spaceGroup:F-43m,id:mp-5951} |
| RD_409387480556_000 | computation | Reference Data From Materials Project: {formula:TiSb3(PO4)6,spaceGroup:R3,id:mp-774803} |
| RD_409414262976_000 | computation | Reference Data From Materials Project: {formula:Lu2TiO5,spaceGroup:Pnam,id:mp-771031} |
| RD_409417604523_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:Cm,id:mp-778538} |
| RD_409428752371_000 | computation | Reference Data From Materials Project: {formula:AsS(IF3)2,spaceGroup:C2/c,id:mp-557628} |
| RD_409434457854_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P1,id:mp-772297} |
| RD_409435623108_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Ni3(WO8)2,spaceGroup:P1,id:mp-769613} |
| RD_409452146672_000 | computation | Reference Data From Materials Project: {formula:NaF,spaceGroup:Fm-3m,id:mp-682} |
| RD_409453696513_000 | computation | Reference Data From Materials Project: {formula:KRbS,spaceGroup:Pmnb,id:mp-28760} |
| RD_409458769274_000 | computation | Reference Data From Materials Project: {formula:K2FeNi(CN)6,spaceGroup:Fm-3m,id:mp-14083} |
| RD_409472470068_000 | computation | Reference Data From Materials Project: {formula:ThInAu2,spaceGroup:Fm-3m,id:mp-622041} |
| RD_409486139913_000 | computation | Reference Data From Materials Project: {formula:La3(BN2)2,spaceGroup:Immm,id:mp-569935} |
| RD_409508963050_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr3(CoO8)2,spaceGroup:Cm,id:mp-780886} |
| RD_409509333282_000 | computation | Reference Data From Materials Project: {formula:VIr3,spaceGroup:Pm-3m,id:mp-1082} |
| RD_409512251722_000 | computation | Reference Data From Materials Project: {formula:GeAs,spaceGroup:C2/m,id:mp-9548} |
| RD_409553036127_000 | computation | Reference Data From Materials Project: {formula:Li2AlRh,spaceGroup:F-43m,id:mp-30820} |
| RD_409562017202_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-554002} |
| RD_409606971863_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Cc,id:mp-765846} |
| RD_409614966968_000 | computation | Reference Data From Materials Project: {formula:U2S3,spaceGroup:Pmcn,id:mp-22126} |
| RD_409658770310_000 | computation | Reference Data From Materials Project: {formula:BaCuAs,spaceGroup:P6_3/mmc,id:mp-9898} |
| RD_409665317454_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_409694161922_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-4c2,id:mp-561291} |
| RD_409706906220_000 | computation | Reference Data From Materials Project: {formula:MgGeO3,spaceGroup:Cmcm,id:mp-3047} |
| RD_409715483540_000 | computation | Reference Data From Materials Project: {formula:Rb2PbCl6,spaceGroup:Fm-3m,id:mp-23475} |
| RD_409739389633_000 | computation | Reference Data From Materials Project: {formula:AgTeO3,spaceGroup:P2_1/c,id:mp-559257} |
| RD_409770053700_000 | computation | Reference Data From Materials Project: {formula:La2Ti2O7,spaceGroup:P2_1cn,id:mp-12192} |
| RD_409777508569_000 | computation | Reference Data From Materials Project: {formula:Cu3(Mo3S4)4,spaceGroup:P1,id:mp-675781} |
| RD_409781751099_000 | computation | Reference Data From Materials Project: {formula:Cs5Nb2S4Cl9,spaceGroup:Immm,id:mp-621112} |
| RD_409792447622_000 | computation | Reference Data From Materials Project: {formula:FeO2,spaceGroup:Fd-3m,id:mp-632573} |
| RD_409797653399_000 | computation | Reference Data From Materials Project: {formula:Ho2SO2,spaceGroup:P6_3/mmc,id:mp-756922} |
| RD_409798328424_000 | computation | Reference Data From Materials Project: {formula:Li7VN4,spaceGroup:Pa3,id:mp-4604} |
| RD_409804729906_000 | computation | Reference Data From Materials Project: {formula:NaTl2MoF6,spaceGroup:Fm-3m,id:mp-555970} |
| RD_409812402532_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Original source needs to be checked to verify ensemble and error values. |
| RD_409829325489_000 | computation | Reference Data From Materials Project: {formula:Nd4MgRu,spaceGroup:F-43m,id:mp-605835} |
| RD_409845180537_000 | computation | Reference Data From Materials Project: {formula:Rb4CO6,spaceGroup:P1,id:mp-674325} |
| RD_409846307387_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(O4F)2,spaceGroup:P-1,id:mp-776709} |
| RD_409851405855_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-849720} |
| RD_409858482591_000 | computation | Reference Data From Materials Project: {formula:In3Au10,spaceGroup:P6_3/m,id:mp-510099} |
| RD_409878826842_000 | computation | Reference Data From Materials Project: {formula:FeTeBr7,spaceGroup:P1,id:mp-540998} |
| RD_409883434150_000 | computation | Reference Data From Materials Project: {formula:TeS7Br2,spaceGroup:Pmnb,id:mp-683875} |
| RD_409888579699_000 | computation | Reference Data From Materials Project: {formula:K2CoPb(NO2)6,spaceGroup:Fm3,id:mp-24847} |
| RD_409895723520_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P6_322,id:mp-568607} |
| RD_409896990394_000 | computation | Reference Data From Materials Project: {formula:KSnSb,spaceGroup:P6_3mc,id:mp-3486} |
| RD_409906166471_000 | computation | Reference Data From Materials Project: {formula:Li3Al(BO3)2,spaceGroup:P-1,id:mp-554344} |
| RD_409922287164_000 | computation | Reference Data From Materials Project: {formula:LaBPd3,spaceGroup:Pm-3m,id:mp-3846} |
| RD_409937834124_000 | computation | Reference Data From Materials Project: {formula:LaCo(BO2)5,spaceGroup:P2_1/c,id:mp-19475} |
| RD_409944676685_000 | computation | Reference Data From Materials Project: {formula:CsCrF4,spaceGroup:P-62m,id:mp-556663} |
| RD_409949467280_000 | computation | Reference Data From Materials Project: {formula:Ce3Th3O11,spaceGroup:Pm,id:mp-754176} |
| RD_409960232407_000 | computation | Reference Data From Materials Project: {formula:HoInCu,spaceGroup:P-62m,id:mp-3015} |
| RD_409972647040_000 | computation | Reference Data From Materials Project: {formula:LiZrIr2,spaceGroup:Fm-3m,id:mp-865925} |
| RD_410005599126_000 | computation | Reference Data From Materials Project: {formula:Cs2MnO4,spaceGroup:Pmnb,id:mp-541559} |
| RD_410021695015_000 | computation | Reference Data From Materials Project: {formula:NdCo4B,spaceGroup:P6/mmm,id:mp-3689} |
| RD_410022982950_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_410054528696_000 | computation | Reference Data From Materials Project: {formula:MgAg(PO3)3,spaceGroup:Pcaa,id:mp-15728} |
| RD_410074263565_000 | computation | Reference Data From Materials Project: {formula:LiZrPCO7,spaceGroup:P2_1,id:mp-753649} |
| RD_410091586382_000 | computation | Reference Data From Materials Project: {formula:Ru,spaceGroup:P6_3/mmc,id:mp-33} |
| RD_410103334117_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-775373} |
| RD_410112152038_000 | computation | Reference Data From Materials Project: {formula:LiCu2F7,spaceGroup:P1,id:mp-760773} |
| RD_410123551101_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P1,id:mp-673128} |
| RD_410134332127_000 | computation | Reference Data From Materials Project: {formula:P2Pd2O7,spaceGroup:C2/c,id:mp-554320} |
| RD_410142440746_000 | computation | Reference Data From Materials Project: {formula:Er4Ni13C4,spaceGroup:Cmmm,id:mp-28147} |
| RD_410144596610_000 | computation | Reference Data From Materials Project: {formula:Ba7(ClF6)2,spaceGroup:P-6,id:mp-23547} |
| RD_410150613677_000 | computation | Reference Data From Materials Project: {formula:K4W11O35,spaceGroup:P1,id:mp-698623} |
| RD_410153946052_000 | computation | Reference Data From Materials Project: {formula:HoHSe,spaceGroup:P-6m2,id:mp-24012} |
| RD_410158851275_000 | computation | Reference Data From Materials Project: {formula:Li11V6O5F19,spaceGroup:P1,id:mp-780480} |
| RD_410167429614_000 | computation | Reference Data From Materials Project: {formula:BaCo2(AsO4)2,spaceGroup:R-3,id:mp-19143} |
| RD_410171197658_000 | computation | Reference Data From Materials Project: {formula:Mg2P2O7,spaceGroup:C2/m,id:mp-5427} |
| RD_410172858820_000 | computation | OSi in AFLOW crystal prototype A2B_cP12_205_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_410191502660_000 | computation | Reference Data From Materials Project: {formula:Li2SeO4,spaceGroup:R-3,id:mp-4855} |
| RD_410221738943_000 | computation | Reference Data From Materials Project: {formula:Tl2MoO4,spaceGroup:C2,id:mp-18938} |
| RD_410223712278_000 | computation | CN in AFLOW crystal prototype A3B4_cI28_220_a_c (carbo-nitride; C3N4, ICSD #83263). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_410252212440_000 | computation | Reference Data From Materials Project: {formula:Mg2SnO4,spaceGroup:Imcm,id:mp-34022} |
| RD_410267535016_000 | computation | Reference Data From Materials Project: {formula:EuSb2,spaceGroup:P2_1/m,id:mp-611062} |
| RD_410281859956_000 | computation | Reference Data From Materials Project: {formula:TiNiO3,spaceGroup:P1,id:mp-690546} |
| RD_410300815857_000 | computation | Reference Data From Materials Project: {formula:ScPd3,spaceGroup:Pm-3m,id:mp-2677} |
| RD_410302749070_000 | computation | Reference Data From Materials Project: {formula:Li3MnSi2O7,spaceGroup:P1,id:mp-767274} |
| RD_410304885938_000 | computation | Reference Data From Materials Project: {formula:Sc3(Si2Ni)2,spaceGroup:Pmnb,id:mp-542486} |
| RD_410309533943_000 | computation | Reference Data From Materials Project: {formula:Ho3Fe5O12,spaceGroup:Ia-3d,id:mp-781609} |
| RD_410332801818_000 | computation | Reference Data From Materials Project: {formula:InGaSe3,spaceGroup:P6_1,id:mp-504952} |
| RD_410336266288_000 | computation | Reference Data From Materials Project: {formula:Tl2Cd2(SO4)3,spaceGroup:P2_12_12_1,id:mp-556819} |
| RD_410360887446_000 | computation | Reference Data From Materials Project: {formula:ThRh2,spaceGroup:P6_3/mmc,id:mp-568337} |
| RD_410375405994_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-850097} |
| RD_410377084871_000 | computation | Reference Data From Materials Project: {formula:Nb3ZnFe3(O6F)2,spaceGroup:P1,id:mp-698668} |
| RD_410379955094_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P-1,id:mp-767985} |
| RD_410405590941_000 | computation | Ca in AFLOW crystal prototype A_tI2_139_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_410406862479_000 | computation | Reference Data From Materials Project: {formula:Ce3(Si4Ni)2,spaceGroup:Cmmm,id:mp-504613} |
| RD_410430169730_000 | computation | Reference Data From Materials Project: {formula:YPb3,spaceGroup:Pm-3m,id:mp-20291} |
| RD_410448654573_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pbca,id:mp-777567} |
| RD_410450926573_000 | computation | Reference Data From Materials Project: {formula:Yb(HoS2)2,spaceGroup:I-42d,id:mp-675406} |
| RD_410458424361_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:R-3,id:mp-763352} |
| RD_410483589550_000 | computation | Reference Data From Materials Project: {formula:NdMgPt,spaceGroup:P-62m,id:mp-11091} |
| RD_410491418637_000 | computation | Reference Data From Materials Project: {formula:Sc2BeTc,spaceGroup:Fm-3m,id:mp-862563} |
| RD_410498702165_000 | computation | Reference Data From Materials Project: {formula:ThRe2,spaceGroup:P6_3/mmc,id:mp-1659} |
| RD_410514807054_000 | computation | Reference Data From Materials Project: {formula:CsAg5Te3,spaceGroup:P4_2/mnm,id:mp-9206} |
| RD_410531234457_000 | computation | Reference Data From Materials Project: {formula:Ca5(Ga3O7)2,spaceGroup:Cmc2_1,id:mp-3080} |
| RD_410547071127_000 | computation | CdSe in AFLOW crystal prototype AB2_cP12_205_a_c (Pyrite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_410549747484_000 | computation | Reference Data From Materials Project: {formula:CaB2(H6O5)2,spaceGroup:P2/c,id:mp-554736} |
| RD_410554964445_000 | computation | Reference Data From Materials Project: {formula:KCuO2,spaceGroup:Ccmm,id:mp-3982} |
| RD_410565179580_000 | computation | Reference Data From Materials Project: {formula:Li(BiO2)2,spaceGroup:P4/ncc,id:mp-769019} |
| RD_410610746134_000 | computation | Reference Data From Materials Project: {formula:HfMoSe,spaceGroup:F-43m,id:mp-631294} |
| RD_410638796611_000 | computation | Reference Data From Materials Project: {formula:Nd3AlC,spaceGroup:Pm-3m,id:mp-571330} |
| RD_410660126770_000 | computation | Reference Data From Materials Project: {formula:Si3O7,spaceGroup:P1,id:mp-638900} |
| RD_410665147023_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3BiO8,spaceGroup:P1,id:mp-772967} |
| RD_410681317298_000 | computation | Reference Data From Materials Project: {formula:BP4(SBr)3,spaceGroup:P2_1/m,id:mp-867154} |
| RD_410682271442_000 | computation | Reference Data From Materials Project: {formula:Dy4Sb3,spaceGroup:I-43d,id:mp-1927} |
| RD_410695637725_000 | computation | Reference Data From Materials Project: {formula:HoNiSb,spaceGroup:F-43m,id:mp-4174} |
| RD_410696470279_000 | computation | Reference Data From Materials Project: {formula:Li6Cr3Sb3O16,spaceGroup:Cm,id:mp-773191} |
| RD_410705026882_000 | computation | Reference Data From Materials Project: {formula:Fe4OF6,spaceGroup:P4_2/nmc,id:mp-766996} |
| RD_410707497273_000 | computation | Reference Data From Materials Project: {formula:ScP,spaceGroup:Pm-3m,id:mp-16728} |
| RD_410713593275_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_410719850419_000 | computation | Reference Data From Materials Project: {formula:H8W3Se(NO6)2,spaceGroup:P6_3,id:mp-633143} |
| RD_410723812383_000 | computation | Reference Data From Materials Project: {formula:Yb(La3Se5)2,spaceGroup:P1,id:mp-530910} |
| RD_410748091943_000 | computation | Reference Data From Materials Project: {formula:Sm4Si2Se3O7,spaceGroup:I4_1/amd,id:mp-14837} |
| RD_410751122517_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PS3)2,spaceGroup:C2,id:mp-867714} |
| RD_410764369668_000 | computation | Reference Data From Materials Project: {formula:Na25Zr11Sc5Si12(PO8)12,spaceGroup:P1,id:mp-693682} |
| RD_410767023599_000 | computation | Reference Data From Materials Project: {formula:Na3(NiO2)5,spaceGroup:P-1,id:mp-764247} |
| RD_410804523804_000 | computation | Reference Data From Materials Project: {formula:CaMn4(CuO4)3,spaceGroup:Im3,id:mp-510570} |
| RD_410821442502_000 | computation | Reference Data From Materials Project: {formula:Li4Ti15O32,spaceGroup:R-3m,id:mp-759678} |
| RD_410826247299_000 | computation | Reference Data From Materials Project: {formula:Cs2NaAu3(CN)6,spaceGroup:P6_3/mmc,id:mp-571248} |
| RD_410829878652_000 | computation | Reference Data From Materials Project: {formula:Ti3Ga,spaceGroup:P6_3/mmc,id:mp-30672} |
| RD_410835981215_000 | computation | Reference Data From Materials Project: {formula:K24Zr18Se91,spaceGroup:P1,id:mp-685416} |
| RD_410841373510_000 | computation | Reference Data From Materials Project: {formula:V6Ga5,spaceGroup:P6_3/mmc,id:mp-571557} |
| RD_410856872305_000 | computation | Reference Data From Materials Project: {formula:Tb2Zr2O7,spaceGroup:Fd-3m,id:mp-760425} |
| RD_410862971614_000 | computation | Reference Data From Materials Project: {formula:VInO4,spaceGroup:Ccmm,id:mp-25113} |
| RD_410885254720_000 | computation | Reference Data From Materials Project: {formula:BaLi2NiO3,spaceGroup:Pnma,id:mp-769677} |
| RD_410887462664_000 | computation | Reference Data From Materials Project: {formula:Li4Ti4Mn4CrO18,spaceGroup:Pbam,id:mp-769455} |
| RD_410890848478_000 | computation | Reference Data From Materials Project: {formula:Sr2YRuO6,spaceGroup:P2_1/c,id:mp-14430} |
| RD_410897105620_000 | computation | Reference Data From Materials Project: {formula:LiMgTl2,spaceGroup:Fm-3m,id:mp-864597} |
| RD_410907298370_000 | computation | Reference Data From Materials Project: {formula:CoHRu(CO)6,spaceGroup:P2_1/c,id:mp-744756} |
| RD_410948468686_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Re, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8642) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_410959996971_000 | computation | Reference Data From Materials Project: {formula:GaAs,spaceGroup:P6_3mc,id:mp-8883} |
| RD_410960358167_000 | computation | Reference Data From Materials Project: {formula:Ca(SbO3)2,spaceGroup:P-31m,id:mp-9125} |
| RD_410978870215_000 | computation | Reference Data From Materials Project: {formula:SrCu2(BO3)2,spaceGroup:I4/mcm,id:mp-558472} |
| RD_410981592703_000 | computation | Reference Data From Materials Project: {formula:K4Sr2SnAs4,spaceGroup:P6_3cm,id:mp-570311} |
| RD_410999467522_000 | computation | Reference Data From Materials Project: {formula:Li3Nb(CoO2)4,spaceGroup:C2/m,id:mp-772463} |
| RD_411000067015_000 | computation | Reference Data From Materials Project: {formula:CsPt2Se3,spaceGroup:R-3m,id:mp-573316} |
| RD_411054947007_000 | computation | Reference Data From Materials Project: {formula:Ag2P2PbO7,spaceGroup:P-1,id:mp-557644} |
| RD_411064444392_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:R-3c,id:mp-714906} |
| RD_411082355072_000 | computation | Reference Data From Materials Project: {formula:GdSClO4,spaceGroup:P2_1/c,id:mp-558122} |
| RD_411100511269_000 | computation | Reference Data From Materials Project: {formula:Li3FeBO4,spaceGroup:I4_1/a,id:mp-778748} |
| RD_411117499040_000 | computation | Reference Data From Materials Project: {formula:SiB3,spaceGroup:Ibmm,id:mp-569128} |
| RD_411119340687_000 | computation | Reference Data From Materials Project: {formula:Na3CoAsCO7,spaceGroup:P2_1/m,id:mp-773177} |
| RD_411119465646_000 | computation | Reference Data From Materials Project: {formula:Ba4Ta2O9,spaceGroup:P-3c1,id:mp-769394} |
| RD_411124739107_000 | computation | Reference Data From Materials Project: {formula:V4O5F7,spaceGroup:P2,id:mp-763945} |
| RD_411129056643_000 | computation | Reference Data From Materials Project: {formula:Ba3Lu4O9,spaceGroup:R3,id:mp-542832} |
| RD_411129593976_000 | computation | Reference Data From Materials Project: {formula:ZrRu3C,spaceGroup:Pm-3m,id:mp-10706} |
| RD_411140567983_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:Cmce,id:mp-764905} |
| RD_411141889199_000 | computation | Reference Data From Materials Project: {formula:Zr14P9,spaceGroup:Pmnn,id:mp-647729} |
| RD_411154153199_000 | computation | Reference Data From Materials Project: {formula:MgSeO4,spaceGroup:Pcmn,id:mp-560670} |
| RD_411158337026_000 | computation | Reference Data From Materials Project: {formula:Ba5Mn5O14,spaceGroup:C2cm,id:mp-763829} |
| RD_411174391373_000 | computation | Reference Data From Materials Project: {formula:Li7MnP4O14F,spaceGroup:Cc,id:mp-762708} |
| RD_411184115922_000 | computation | Reference Data From Materials Project: {formula:MgScTl,spaceGroup:F-43m,id:mp-962071} |
| RD_411200217426_000 | computation | Reference Data From Materials Project: {formula:Co2SbO6,spaceGroup:Ccme,id:mp-868389} |
| RD_411202324279_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_444709420410_000 and ClusterEnergyAndForces_4atom_Si__TE_444709420410_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_411203007877_000 | computation | Reference Data From Materials Project: {formula:PrSnAu,spaceGroup:P6_3mc,id:mp-31412} |
| RD_411223365673_000 | computation | Reference Data From Materials Project: {formula:FeH2C4N4Cl6O,spaceGroup:Pba2,id:mp-743856} |
| RD_411249873904_000 | computation | Reference Data From Materials Project: {formula:CaTl2O4,spaceGroup:Cmcm,id:mp-5402} |
| RD_411257854425_000 | computation | Reference Data From Materials Project: {formula:TiPHO5,spaceGroup:P-1,id:mp-754297} |
| RD_411263195414_000 | computation | Reference Data From Materials Project: {formula:Li6FeS4,spaceGroup:P4_2/nmc,id:mp-754210} |
| RD_411268212537_000 | computation | Reference Data From Materials Project: {formula:ZrFeF6,spaceGroup:Fm-3m,id:mp-554971} |
| RD_411273070300_000 | computation | Reference Data From Materials Project: {formula:Li2MnVO4,spaceGroup:P-1,id:mp-770994} |
| RD_411293203577_000 | computation | Reference Data From Materials Project: {formula:LiTi2Ni(PO5)2,spaceGroup:P2_1/c,id:mp-772298} |
| RD_411309315738_000 | computation | Reference Data From Materials Project: {formula:Nd2USe4,spaceGroup:I-42d,id:mp-37521} |
| RD_411311104195_000 | computation | Reference Data From Materials Project: {formula:Li2Mn7F18,spaceGroup:P-1,id:mp-767246} |
| RD_411319331678_000 | computation | Reference Data From Materials Project: {formula:UAlNi4,spaceGroup:F-43m,id:mp-16519} |
| RD_411365435164_000 | computation | Reference Data From Materials Project: {formula:BaZnSi,spaceGroup:P6_3/mmc,id:mp-31147} |
| RD_411404842513_000 | computation | Reference Data From Materials Project: {formula:Pr3Ga10Ni,spaceGroup:Pmmm,id:mp-632810} |
| RD_411430863457_000 | computation | Reference Data From Materials Project: {formula:La5Ti2AgS5O7,spaceGroup:Pmcn,id:mp-555253} |
| RD_411460593611_000 | computation | Reference Data From Materials Project: {formula:PtSe2,spaceGroup:P-3m1,id:mp-1115} |
| RD_411467135480_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(OF3)3,spaceGroup:P1,id:mp-776685} |
| RD_411473567806_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764576} |
| RD_411476776008_000 | computation | Reference Data From Materials Project: {formula:LaMgTl,spaceGroup:F-43m,id:mp-962063} |
| RD_411491556982_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)3,spaceGroup:P-1,id:mp-770179} |
| RD_411503120981_000 | computation | Reference Data From Materials Project: {formula:Sm3SiCuS7,spaceGroup:P6_3,id:mp-554097} |
| RD_411547270701_000 | computation | Reference Data From Materials Project: {formula:Mn3CrSn2(PO4)6,spaceGroup:R3,id:mp-775995} |
| RD_411567243759_000 | computation | Reference Data From Materials Project: {formula:V5FeO12,spaceGroup:C2,id:mp-777454} |
| RD_411578666895_000 | computation | Reference Data From Materials Project: {formula:Li2Ga2GeS6,spaceGroup:F2dd,id:mp-554782} |
| RD_411586890021_000 | computation | Reference Data From Materials Project: {formula:CsAlPdF6,spaceGroup:Pmnb,id:mp-17033} |
| RD_411589524336_000 | computation | Reference Data From Materials Project: {formula:Sm4Bi3,spaceGroup:I-43d,id:mp-23283} |
| RD_411593469567_000 | computation | Reference Data From Materials Project: {formula:ZrOs,spaceGroup:Pm-3m,id:mp-11541} |
| RD_411596279039_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)3,spaceGroup:P-1,id:mp-540314} |
| RD_411599127767_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_419011531126_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_419011531126_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 666 irredundant k-points). |
| RD_411612056162_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2P2(CO7)2,spaceGroup:P2_1/m,id:mp-768003} |
| RD_411620838325_000 | computation | Reference Data From Materials Project: {formula:LiNbS2,spaceGroup:P6_3/mmc,id:mp-7936} |
| RD_411631167967_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:P-1,id:mp-780024} |
| RD_411639136898_000 | computation | Reference Data From Materials Project: {formula:LaSnAu2,spaceGroup:Fm-3m,id:mp-867118} |
| RD_411651548513_000 | computation | Reference Data From Materials Project: {formula:Dy6FeSb2,spaceGroup:P-62m,id:mp-4189} |
| RD_411654428147_000 | computation | Reference Data From Materials Project: {formula:Yb2AgIr,spaceGroup:Fm-3m,id:mp-865616} |
| RD_411658045909_000 | computation | Reference Data From Materials Project: {formula:Ca2SnO4,spaceGroup:Pmcb,id:mp-4747} |
| RD_411686706229_000 | computation | Reference Data From Materials Project: {formula:PdPb2,spaceGroup:I4/mcm,id:mp-20599} |
| RD_411703746956_000 | computation | Reference Data From Materials Project: {formula:NbV2O7,spaceGroup:Pa3,id:mp-773430} |
| RD_411716370133_000 | computation | SiTi in AFLOW crystal prototype A4B5_tP36_92_2b_a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_411716804513_000 | computation | Reference Data From Materials Project: {formula:SiPd2,spaceGroup:P-62m,id:mp-569278} |
| RD_411737296032_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)3,spaceGroup:P-1,id:mp-31631} |
| RD_411740707314_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:P2_1/c,id:mp-777919} |
| RD_411748814662_000 | computation | Reference Data From Materials Project: {formula:Ce(Re2Si)2,spaceGroup:Cmmm,id:mp-27861} |
| RD_411750586110_000 | computation | Reference Data From Materials Project: {formula:Na2CuH6C2O9,spaceGroup:P2_1/c,id:mp-24228} |
| RD_411755280895_000 | computation | Reference Data From Materials Project: {formula:Dy10Ti6O27,spaceGroup:Cm,id:mp-676314} |
| RD_411774323141_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P1,id:mp-777150} |
| RD_411785779953_000 | computation | Reference Data From Materials Project: {formula:Ba4Sm4Zn3PtO15,spaceGroup:P6_3mc,id:mp-9737} |
| RD_411820563083_000 | computation | Reference Data From Materials Project: {formula:Li8BiO6,spaceGroup:P6_3cm,id:mp-768987} |
| RD_411824009834_000 | computation | Reference Data From Materials Project: {formula:Sr2CeO4,spaceGroup:Pmcb,id:mp-15743} |
| RD_411832048742_000 | computation | Reference Data From Materials Project: {formula:LuNbO4,spaceGroup:C2/c,id:mp-644492} |
| RD_411832911547_000 | computation | Reference Data From Materials Project: {formula:Ba2La2Zn(WO6)2,spaceGroup:R-3m,id:mp-41236} |
| RD_411876455684_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_411892061432_000 | computation | Reference Data From Materials Project: {formula:Sn5BF13,spaceGroup:P2_1/c,id:mp-28271} |
| RD_411924778111_000 | computation | PdY in AFLOW crystal prototype A4B3_hR14_148_abf_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': 2} |
| RD_411926057244_000 | computation | Reference Data From Materials Project: {formula:BaAgBi,spaceGroup:P6_3/mmc,id:mp-30332} |
| RD_411941351742_000 | computation | Reference Data From Materials Project: {formula:VFeSb,spaceGroup:F-43m,id:mp-10756} |
| RD_411941440329_000 | computation | Reference Data From Materials Project: {formula:Sn7Ru3,spaceGroup:Im-3m,id:mp-22344} |
| RD_411950186875_000 | computation | Reference Data From Materials Project: {formula:La4MnO8,spaceGroup:Cmmm,id:mp-772243} |
| RD_411957523106_000 | computation | Reference Data From Materials Project: {formula:CsC10,spaceGroup:Im3,id:mp-1721} |
| RD_411980090454_000 | computation | Reference Data From Materials Project: {formula:Na2BH4ClO4,spaceGroup:P4/nmm,id:mp-690684} |
| RD_411987634214_000 | computation | Reference Data From Materials Project: {formula:Ag7Sb9O25,spaceGroup:R3m,id:mp-766328} |
| RD_411992678454_000 | computation | Reference Data From Materials Project: {formula:SrRuO3,spaceGroup:Pnam,id:mp-22390} |
| RD_411995370186_000 | computation | FePd in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_411999175195_000 | computation | Reference Data From Materials Project: {formula:DyCuSe2,spaceGroup:P3m1,id:mp-675349} |
| RD_412023777628_000 | computation | Reference Data From Materials Project: {formula:NdZrO3,spaceGroup:C2/m,id:mp-771131} |
| RD_412024702229_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-778632} |
| RD_412042310227_000 | computation | Reference Data From Materials Project: {formula:SrH4O3,spaceGroup:P1,id:mp-626755} |
| RD_412069674856_000 | computation | Reference Data From Materials Project: {formula:MnCO3,spaceGroup:R-3c,id:mp-18814} |
| RD_412077591047_000 | computation | Reference Data From Materials Project: {formula:Bi2Ru2O7,spaceGroup:Fd-3m,id:mp-23445} |
| RD_412126989508_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Cc,id:mp-767909} |
| RD_412141860539_000 | computation | Reference Data From Materials Project: {formula:Mn9Al2Si8(HO4)8,spaceGroup:P-1,id:mp-744746} |
| RD_412156801135_000 | computation | Reference Data From Materials Project: {formula:Na3FeO3,spaceGroup:Cc,id:mp-566513} |
| RD_412169387339_000 | computation | Reference Data From Materials Project: {formula:CoCN2,spaceGroup:P6_3/mmc,id:mp-567767} |
| RD_412183079334_000 | computation | Reference Data From Materials Project: {formula:Y(MnSn)6,spaceGroup:P6/mmm,id:mp-22260} |
| RD_412212708500_000 | computation | Reference Data From Materials Project: {formula:In4SnS4,spaceGroup:Pa3,id:mp-646878} |
| RD_412219652107_000 | computation | Reference Data From Materials Project: {formula:ScGaRu2,spaceGroup:Fm-3m,id:mp-867156} |
| RD_412232138821_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_412247702757_000 | computation | Mn in AFLOW crystal prototype A_cI58_217_ac2g (alpha-Mn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_412253151457_000 | computation | Reference Data From Materials Project: {formula:Mg2Ga5Cu6,spaceGroup:Pm3,id:mp-30910} |
| RD_412261470120_000 | computation | Reference Data From Materials Project: {formula:Nb2CoO6,spaceGroup:Pnab,id:mp-540682} |
| RD_412288849753_000 | computation | Reference Data From Materials Project: {formula:CoBC8(OF2)5,spaceGroup:P2_1/c,id:mp-646356} |
| RD_412291050288_000 | computation | Reference Data From Materials Project: {formula:SbN3Cl4,spaceGroup:P2_1/c,id:mp-27351} |
| RD_412296962938_000 | computation | Reference Data From Materials Project: {formula:EuBr2,spaceGroup:P4/n,id:mp-23311} |
| RD_412320246517_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V2Co3O16,spaceGroup:Cm,id:mp-766850} |
| RD_412323402875_000 | computation | Reference Data From Materials Project: {formula:Na3CrP8O23,spaceGroup:P4_132,id:mp-24903} |
| RD_412333447042_000 | computation | Reference Data From Materials Project: {formula:HfPt,spaceGroup:Pm-3m,id:mp-11455} |
| RD_412346940931_000 | computation | Reference Data From Materials Project: {formula:Nb3Sb2Te5,spaceGroup:I-43m,id:mp-569571} |
| RD_412349074318_000 | computation | Reference Data From Materials Project: {formula:LiSiBi3O7,spaceGroup:P6_3,id:mp-757777} |
| RD_412351461529_000 | computation | Reference Data From Materials Project: {formula:YbCoO3,spaceGroup:Pbnm,id:mp-687081} |
| RD_412360094725_000 | computation | Reference Data From Materials Project: {formula:ZnPt,spaceGroup:P4/mmm,id:mp-894} |
| RD_412368582593_000 | computation | Reference Data From Materials Project: {formula:In2Bi,spaceGroup:P6_3/mmc,id:mp-23188} |
| RD_412403292095_000 | computation | Reference Data From Materials Project: {formula:TmTl3,spaceGroup:Pm-3m,id:mp-817} |
| RD_412418405761_000 | computation | Reference Data From Materials Project: {formula:LiIn2Ru,spaceGroup:Fm-3m,id:mp-672340} |
| RD_412437838193_000 | computation | Reference Data From Materials Project: {formula:ErBiO3,spaceGroup:R-3,id:mp-754636} |
| RD_412438241199_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-779205} |
| RD_412451354771_000 | computation | BN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_412460757985_000 | computation | Reference Data From Materials Project: {formula:Y5GaCo5,spaceGroup:Cmcm,id:mp-582751} |
| RD_412473708731_000 | computation | Reference Data From Materials Project: {formula:Li2NiF4,spaceGroup:Imcm,id:mp-35759} |
| RD_412474764833_000 | computation | Reference Data From Materials Project: {formula:PmNaTl2,spaceGroup:Fm-3m,id:mp-862949} |
| RD_412477421462_000 | computation | Reference Data From Materials Project: {formula:Lu3Ge13Rh4,spaceGroup:Pm-3n,id:mp-21750} |
| RD_412508994100_000 | computation | Reference Data From Materials Project: {formula:Ag8GeS6,spaceGroup:Pc2_1n,id:mp-9770} |
| RD_412511157540_000 | computation | Reference Data From Materials Project: {formula:K5(DyI4)3,spaceGroup:P-62m,id:mp-30189} |
| RD_412526313102_000 | computation | Reference Data From Materials Project: {formula:Zn2AgAu,spaceGroup:Fm-3m,id:mp-31171} |
| RD_412541290840_000 | computation | Reference Data From Materials Project: {formula:Ag2B8O13,spaceGroup:P1,id:mp-759792} |
| RD_412572635874_000 | computation | Reference Data From Materials Project: {formula:Cs3O,spaceGroup:P6_3/mcm,id:mp-510262} |
| RD_412630433815_000 | computation | Reference Data From Materials Project: {formula:RbNdTe4,spaceGroup:P4/nbm,id:mp-11011} |
| RD_412649927630_000 | computation | Reference Data From Materials Project: {formula:Al2IrOs,spaceGroup:Fm-3m,id:mp-866284} |
| RD_412664400848_000 | computation | Reference Data From Materials Project: {formula:K2WCl6,spaceGroup:Fm-3m,id:mp-568914} |
| RD_412666878715_000 | computation | Reference Data From Materials Project: {formula:K2Cu5H8(Cl4O3)2,spaceGroup:P2_1/c,id:mp-707879} |
| RD_412677018826_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:C2mm,id:mp-780560} |
| RD_412696029566_000 | computation | Reference Data From Materials Project: {formula:ZnH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-707039} |
| RD_412718387559_000 | computation | Reference Data From Materials Project: {formula:LuSnRu2,spaceGroup:Fm-3m,id:mp-865379} |
| RD_412719323847_000 | computation | Reference Data From Materials Project: {formula:Cs2SrN12,spaceGroup:Ccmm,id:mp-621930} |
| RD_412729201809_000 | computation | NiPt in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_412732939130_000 | computation | Reference Data From Materials Project: {formula:BaAgAs,spaceGroup:P6_3/mmc,id:mp-7359} |
| RD_412738912875_000 | computation | Reference Data From Materials Project: {formula:K2ZnBr4,spaceGroup:P2_1/m,id:mp-23495} |
| RD_412759903331_000 | computation | Reference Data From Materials Project: {formula:MnAu,spaceGroup:Pm-3m,id:mp-12674} |
| RD_412792438039_000 | computation | Reference Data From Materials Project: {formula:CsZnAgC4(SN)4,spaceGroup:P2_1/c,id:mp-630391} |
| RD_412797014679_000 | computation | Reference Data From Materials Project: {formula:Dy3S2Cl5,spaceGroup:Pbnm,id:mp-30157} |
| RD_412802221785_000 | computation | Reference Data From Materials Project: {formula:LiBeH4NF4,spaceGroup:Pca2_1,id:mp-706611} |
| RD_412810249516_000 | computation | Reference Data From Materials Project: {formula:BaNb3NO7,spaceGroup:Cm,id:mp-776448} |
| RD_412819046276_000 | computation | Reference Data From Materials Project: {formula:Ga2P3(HO3)3,spaceGroup:P6_3/m,id:mp-24563} |
| RD_412825097795_000 | computation | Reference Data From Materials Project: {formula:K2NaYF6,spaceGroup:Fm-3m,id:mp-13799} |
| RD_412845286090_000 | computation | Reference Data From Materials Project: {formula:Mg2AlB2Ir5,spaceGroup:P4/mbm,id:mp-865047} |
| RD_412862642564_000 | computation | Reference Data From Materials Project: {formula:KSi,spaceGroup:P-43n,id:mp-1217} |
| RD_412869561597_000 | computation | Reference Data From Materials Project: {formula:RbNa3Mo2H18O17,spaceGroup:P6_3/m,id:mp-735488} |
| RD_412870023520_000 | computation | Reference Data From Materials Project: {formula:P(W3O10)2,spaceGroup:P2_12_12_1,id:mp-652282} |
| RD_412891269309_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3BiO8,spaceGroup:P4_332,id:mp-770972} |
| RD_412893975207_000 | computation | Reference Data From Materials Project: {formula:NaV6O11,spaceGroup:P6_3/mmc,id:mp-510616} |
| RD_412899187779_000 | computation | Reference Data From Materials Project: {formula:DyGa2Cu3,spaceGroup:P6/mmm,id:mp-568354} |
| RD_412906535365_000 | computation | Reference Data From Materials Project: {formula:LaSn3Ru,spaceGroup:Pm-3n,id:mp-30756} |
| RD_412907938465_000 | computation | Reference Data From Materials Project: {formula:Li2V3CoO8,spaceGroup:R3m,id:mp-765432} |
| RD_412920533820_000 | computation | Reference Data From Materials Project: {formula:SbCl3F2,spaceGroup:I4,id:mp-560748} |
| RD_412937504602_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:C2/c,id:mp-762967} |
| RD_412949592323_000 | computation | Reference Data From Materials Project: {formula:Pd2S9N4,spaceGroup:R-3,id:mp-647822} |
| RD_412951134996_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-4m2,id:mp-600001} |
| RD_412956947400_000 | computation | Reference Data From Materials Project: {formula:TaAlRu2,spaceGroup:Fm-3m,id:mp-862446} |
| RD_412959755647_000 | computation | Reference Data From Materials Project: {formula:Zn9Fe21O40,spaceGroup:P-1,id:mp-778406} |
| RD_412990121483_000 | computation | Reference Data From Materials Project: {formula:CrRuIr,spaceGroup:F-43m,id:mp-631404} |
| RD_412999576211_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Ccm2_1,id:mp-777522} |
| RD_413014237217_000 | computation | Reference Data From Materials Project: {formula:Ba2MnTeO6,spaceGroup:Fm-3m,id:mp-18992} |
| RD_413039646475_000 | computation | Reference Data From Materials Project: {formula:LiSi3BiO8,spaceGroup:Cc,id:mp-766179} |
| RD_413044884571_000 | computation | Reference Data From Materials Project: {formula:YCdAu2,spaceGroup:Fm-3m,id:mp-865522} |
| RD_413120247998_000 | computation | Reference Data From Materials Project: {formula:YbAgGe,spaceGroup:P-62m,id:mp-9776} |
| RD_413126290357_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P321,id:mp-569049} |
| RD_413148942115_000 | computation | Reference Data From Materials Project: {formula:Lu2IrPd,spaceGroup:Fm-3m,id:mp-865589} |
| RD_413150368331_000 | computation | Reference Data From Materials Project: {formula:Rb2MgF4,spaceGroup:I4/mmm,id:mp-8861} |
| RD_413155607238_000 | computation | Reference Data From Materials Project: {formula:Na2V(PO4)2,spaceGroup:P2_1/c,id:mp-19482} |
| RD_413162944022_000 | computation | Reference Data From Materials Project: {formula:Al4CO4,spaceGroup:Ccm2_1,id:mp-13703} |
| RD_413169837073_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3TeO8,spaceGroup:P6_3mc,id:mp-778785} |
| RD_413175828474_000 | computation | Reference Data From Materials Project: {formula:LaTa7O19,spaceGroup:P-6c2,id:mp-14485} |
| RD_413176055011_000 | computation | Reference Data From Materials Project: {formula:TbInNi,spaceGroup:P-62m,id:mp-582293} |
| RD_413221171401_000 | computation | Reference Data From Materials Project: {formula:Ce4As3,spaceGroup:I-43d,id:mp-21011} |
| RD_413240906808_000 | computation | Reference Data From Materials Project: {formula:In4Br7,spaceGroup:C2/c,id:mp-680760} |
| RD_413242451194_000 | computation | Reference Data From Materials Project: {formula:PmInAg2,spaceGroup:Fm-3m,id:mp-862923} |
| RD_413245455110_000 | computation | Reference Data From Materials Project: {formula:MoIr,spaceGroup:Pmmb,id:mp-11481} |
| RD_413246700596_000 | computation | LiSi in AFLOW crystal prototype AB_tI32_88_f_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_413276725886_000 | computation | Reference Data From Materials Project: {formula:Li12MnV7(PO4)12,spaceGroup:P1,id:mp-781130} |
| RD_413283273181_000 | computation | Reference Data From Materials Project: {formula:Mo2P3Pb2BrO15,spaceGroup:F2dd,id:mp-705127} |
| RD_413292735621_000 | computation | Reference Data From Materials Project: {formula:RbGeI3,spaceGroup:Pm-3m,id:mp-571458} |
| RD_413325659326_000 | computation | Reference Data From Materials Project: {formula:Co2Ni3Sb(PO4)6,spaceGroup:R3,id:mp-762172} |
| RD_413331036533_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_413355368345_000 | computation | Reference Data From Materials Project: {formula:CdBr2,spaceGroup:R-3m,id:mp-568690} |
| RD_413364316414_000 | computation | Reference Data From Materials Project: {formula:Nb2O5,spaceGroup:I4/mmm,id:mp-556048} |
| RD_413384055324_000 | computation | Reference Data From Materials Project: {formula:ScNiP,spaceGroup:F-43m,id:mp-961675} |
| RD_413413752983_000 | computation | Reference Data From Materials Project: {formula:BaCuBi,spaceGroup:P6_3/mmc,id:mp-31145} |
| RD_413415623054_000 | computation | Reference Data From Materials Project: {formula:CaBe3O4,spaceGroup:P-62c,id:mp-754739} |
| RD_413440238700_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:Cc,id:mp-765106} |
| RD_413440552165_000 | computation | Reference Data From Materials Project: {formula:Y2BeAlBO7,spaceGroup:P2_12_12_1,id:mp-686689} |
| RD_413443511078_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_698118629258_000 and ClusterEnergyAndForces_3atom_Si__TE_698118629258_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_413444247885_000 | computation | LaO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_413448765947_000 | computation | Reference Data From Materials Project: {formula:Sm26Ga6Co11,spaceGroup:P4/mbm,id:mp-570266} |
| RD_413461146421_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:P2_1/c,id:mp-752711} |
| RD_413472524787_000 | computation | Reference Data From Materials Project: {formula:Rb2Sc(NO3)5,spaceGroup:P3_121,id:mp-679927} |
| RD_413473657832_000 | computation | Reference Data From Materials Project: {formula:Li7V(O2F)2,spaceGroup:P1,id:mp-765256} |
| RD_413474946912_000 | computation | Reference Data From Materials Project: {formula:K2Zn2(MoO4)3,spaceGroup:P2_1/c,id:mp-19693} |
| RD_413501989172_000 | computation | Reference Data From Materials Project: {formula:LiCo2Ge,spaceGroup:Fm-3m,id:mp-13914} |
| RD_413506265983_000 | computation | Reference Data From Materials Project: {formula:Nd4In5S13,spaceGroup:Pmcb,id:mp-21582} |
| RD_413523513500_000 | computation | Reference Data From Materials Project: {formula:Li2HgAu,spaceGroup:Fm-3m,id:mp-865714} |
| RD_413549285163_000 | computation | Reference Data From Materials Project: {formula:TiCr3(PO4)6,spaceGroup:R3,id:mp-774025} |
| RD_413561414759_000 | computation | Reference Data From Materials Project: {formula:K2Co2(SO4)3,spaceGroup:P2_13,id:mp-31523} |
| RD_413580142357_000 | computation | Reference Data From Materials Project: {formula:CoCu2SnSe4,spaceGroup:I-42m,id:mp-11771} |
| RD_413587377452_000 | computation | Reference Data From Materials Project: {formula:In5S5Cl,spaceGroup:P2_1/m,id:mp-31263} |
| RD_413607335997_000 | computation | Reference Data From Materials Project: {formula:Yb2AgBi,spaceGroup:Fm-3m,id:mp-865546} |
| RD_413645722049_000 | computation | Reference Data From Materials Project: {formula:CsMn4Cl9,spaceGroup:I4_1/a,id:mp-567499} |
| RD_413651207574_000 | computation | Reference Data From Materials Project: {formula:NiO,spaceGroup:Fm-3m,id:mp-19009} |
| RD_413652458008_000 | computation | Reference Data From Materials Project: {formula:VFe3Sb2(PO4)6,spaceGroup:R3,id:mp-761422} |
| RD_413657714165_000 | computation | Reference Data From Materials Project: {formula:Ba2LuNbO6,spaceGroup:Fm-3m,id:mp-12644} |
| RD_413677551781_000 | computation | BC in AFLOW crystal prototype AB7_tP8_115_b_ce2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_413686751213_000 | computation | Reference Data From Materials Project: {formula:La2MgIrO6,spaceGroup:P2_1/c,id:mp-6732} |
| RD_413721363444_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:Ccmm,id:mp-778711} |
| RD_413736463732_000 | computation | Reference Data From Materials Project: {formula:CeTe,spaceGroup:Fm-3m,id:mp-1525} |
| RD_413750700182_000 | computation | Reference Data From Materials Project: {formula:NdSbO4,spaceGroup:P2_1/c,id:mp-13195} |
| RD_413755581533_000 | computation | Reference Data From Materials Project: {formula:Sb2Ru,spaceGroup:Pmnn,id:mp-20928} |
| RD_413756912074_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:P2_1/c,id:mp-540274} |
| RD_413760640721_000 | computation | Reference Data From Materials Project: {formula:Na2CaSn2(GeO4)3,spaceGroup:I4_1/acd,id:mp-677095} |
| RD_413763543729_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_413782986601_000 | computation | Reference Data From Materials Project: {formula:Ta2Tl3Cu3S8,spaceGroup:C2,id:mp-554994} |
| RD_413787507987_000 | computation | Reference Data From Materials Project: {formula:Mn2O3,spaceGroup:Pna2_1,id:mp-771717} |
| RD_413804944797_000 | computation | Reference Data From Materials Project: {formula:Tb2TiO5,spaceGroup:P1,id:mp-530379} |
| RD_413812286926_000 | computation | GaN in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_413817651152_000 | computation | Reference Data From Materials Project: {formula:Sm(AlSi)2,spaceGroup:P-3m1,id:mp-7120} |
| RD_413827704293_000 | computation | Reference Data From Materials Project: {formula:Li4Nb2Fe3Sn3O16,spaceGroup:Cm,id:mp-770744} |
| RD_413880647288_000 | computation | Reference Data From Materials Project: {formula:ZnCo3C,spaceGroup:Pm-3m,id:mp-10271} |
| RD_413901926985_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_413904986968_000 | computation | Reference Data From Materials Project: {formula:Ti6In2Si2P12O49,spaceGroup:R-3,id:mp-560564} |
| RD_413908111444_000 | computation | Reference Data From Materials Project: {formula:BaMo3O10,spaceGroup:P2_1/c,id:mp-504987} |
| RD_413919936254_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:C2/c,id:mp-776271} |
| RD_413933296313_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-765032} |
| RD_413942367752_000 | computation | FeNb in AFLOW crystal prototype AB3_tI8_139_a_bd (Al3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_413944502085_000 | computation | Reference Data From Materials Project: {formula:MoPb2O5,spaceGroup:C2/m,id:mp-25071} |
| RD_413953045530_000 | computation | Reference Data From Materials Project: {formula:Sc3Si3Ni,spaceGroup:C2/m,id:mp-8392} |
| RD_413983412086_000 | computation | Reference Data From Materials Project: {formula:Sm(MnGe)2,spaceGroup:I4/mmm,id:mp-20646} |
| RD_414002144533_000 | computation | Reference Data From Materials Project: {formula:VCo2Sn,spaceGroup:Fm-3m,id:mp-21469} |
| RD_414003020310_000 | computation | Reference Data From Materials Project: {formula:NaCe(GaSe2)4,spaceGroup:Fddd,id:mp-646612} |
| RD_414072694382_000 | computation | Reference Data From Materials Project: {formula:Ba2LaRuO6,spaceGroup:C2/m,id:mp-554410} |
| RD_414082395465_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2Mo5O16,spaceGroup:P-3m1,id:mp-566333} |
| RD_414098903523_000 | computation | Reference Data From Materials Project: {formula:Sn5(Mo3S4)12,spaceGroup:P-1,id:mp-685779} |
| RD_414131194761_000 | computation | C in AFLOW crystal prototype A_hR10_166_5c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_414144463087_000 | computation | Reference Data From Materials Project: {formula:LiMnO4,spaceGroup:Ccmm,id:mp-19438} |
| RD_414149609541_000 | computation | Reference Data From Materials Project: {formula:MoPb3Cl2O5,spaceGroup:Cmcm,id:mp-566692} |
| RD_414167587928_000 | computation | Reference Data From Materials Project: {formula:V3Pd,spaceGroup:Pm-3n,id:mp-1664} |
| RD_414170876316_000 | computation | Reference Data From Materials Project: {formula:LiY(MoO4)2,spaceGroup:P-1,id:mp-565372} |
| RD_414177615964_000 | computation | Reference Data From Materials Project: {formula:Na3SrTiNb3O12,spaceGroup:P-1,id:mp-695396} |
| RD_414183359799_000 | computation | Reference Data From Materials Project: {formula:B(HO)3,spaceGroup:P-1,id:mp-697183} |
| RD_414191017585_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_648976731415_000 and ClusterEnergyAndForces_6atom_Si__TE_648976731415_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_414192389540_000 | computation | Reference Data From Materials Project: {formula:Hg2Mo2O7,spaceGroup:P-1,id:mp-566945} |
| RD_414210068053_000 | computation | Reference Data From Materials Project: {formula:KTi2(PO4)3,spaceGroup:R-3c,id:mp-541238} |
| RD_414212884816_000 | computation | Reference Data From Materials Project: {formula:K3Nb2AsSe11,spaceGroup:Cc,id:mp-542545} |
| RD_414222250189_000 | computation | Reference Data From Materials Project: {formula:RuS2,spaceGroup:Pa3,id:mp-2030} |
| RD_414241450004_000 | computation | Reference Data From Materials Project: {formula:Ba2TiO4,spaceGroup:P2_1cn,id:mp-554529} |
| RD_414243218106_000 | computation | Reference Data From Materials Project: {formula:Te5As2Br4O5F26,spaceGroup:P-1,id:mp-680183} |
| RD_414255856345_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:C2,id:mp-780116} |
| RD_414265961056_000 | computation | Reference Data From Materials Project: {formula:Fe3Co7O20,spaceGroup:P2/m,id:mp-778275} |
| RD_414273023409_000 | computation | Reference Data From Materials Project: {formula:Nd2In8Pd,spaceGroup:P4/mmm,id:mp-864685} |
| RD_414273326139_000 | computation | Reference Data From Materials Project: {formula:CoPtO2,spaceGroup:R-3m,id:mp-19210} |
| RD_414276068108_000 | computation | Reference Data From Materials Project: {formula:Ba2GdCu3O7,spaceGroup:Pmmm,id:mp-19813} |
| RD_414280003191_000 | computation | Reference Data From Materials Project: {formula:TbScO3,spaceGroup:Pbnm,id:mp-31119} |
| RD_414287660079_000 | computation | Reference Data From Materials Project: {formula:LiBi2P5O18,spaceGroup:P-1,id:mp-672993} |
| RD_414320741641_000 | computation | Reference Data From Materials Project: {formula:LaHg2,spaceGroup:P6/mmm,id:mp-11463} |
| RD_414325722721_000 | computation | Reference Data From Materials Project: {formula:RbMgV5(H8O11)2,spaceGroup:P-1,id:mp-744816} |
| RD_414388749308_000 | computation | Reference Data From Materials Project: {formula:Y3TaO7,spaceGroup:P1,id:mp-675821} |
| RD_414390234003_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_899934259195_000 and ClusterEnergyAndForces_3atom_Si__TE_899934259195_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_414411156907_000 | computation | Reference Data From Materials Project: {formula:NaW6NCl18,spaceGroup:P6_3/m,id:mp-569050} |
| RD_414419156876_000 | computation | Reference Data From Materials Project: {formula:Ti2AlMo,spaceGroup:Fm-3m,id:mp-861627} |
| RD_414435134844_000 | computation | Reference Data From Materials Project: {formula:Ho2WO6,spaceGroup:C2/c,id:mp-770873} |
| RD_414481262699_000 | computation | Reference Data From Materials Project: {formula:Cs3Cr2Br9,spaceGroup:P6_3/mmc,id:mp-23451} |
| RD_414483039981_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764150} |
| RD_414486639561_000 | computation | Reference Data From Materials Project: {formula:FeP(H2O3)2,spaceGroup:Pbca,id:mp-542759} |
| RD_414492146022_000 | computation | Reference Data From Materials Project: {formula:YCI,spaceGroup:C2/m,id:mp-23062} |
| RD_414502748632_000 | computation | Reference Data From Materials Project: {formula:SeS,spaceGroup:Fm-3m,id:mp-2559} |
| RD_414505653549_000 | computation | Reference Data From Materials Project: {formula:Ce10Se19,spaceGroup:P4_2/n,id:mp-652044} |
| RD_414520321048_000 | computation | Reference Data From Materials Project: {formula:YbBe13,spaceGroup:Fm-3c,id:mp-865889} |
| RD_414537576013_000 | computation | Reference Data From Materials Project: {formula:As(S8I)3,spaceGroup:R3m,id:mp-30934} |
| RD_414567824469_000 | computation | PtV in AFLOW crystal prototype AB_oP4_51_e_f (beta'-AuCd). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_414571250295_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2/m,id:mp-764052} |
| RD_414610685797_000 | computation | Reference Data From Materials Project: {formula:Th,spaceGroup:Im-3m,id:mp-11343} |
| RD_414611117835_000 | computation | Reference Data From Materials Project: {formula:HfSn,spaceGroup:P2_13,id:mp-21328} |
| RD_414621165870_000 | computation | Reference Data From Materials Project: {formula:MgFeRh2,spaceGroup:Fm-3m,id:mp-865187} |
| RD_414632188545_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P1,id:mp-764424} |
| RD_414655128008_000 | computation | Reference Data From Materials Project: {formula:TlCrS2,spaceGroup:R3m,id:mp-9630} |
| RD_414675930427_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570419} |
| RD_414691047464_000 | computation | Reference Data From Materials Project: {formula:TlPd2Se3,spaceGroup:P-3m1,id:mp-7038} |
| RD_414692597552_000 | computation | Reference Data From Materials Project: {formula:LuHfRu2,spaceGroup:Fm-3m,id:mp-865846} |
| RD_414695075729_000 | computation | Reference Data From Materials Project: {formula:Ca2MnO4,spaceGroup:I4_1/acd,id:mp-19050} |
| RD_414700127819_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:Pm-3m,id:mp-3136} |
| RD_414712724739_000 | computation | Reference Data From Materials Project: {formula:Ca2BrN,spaceGroup:R-3m,id:mp-23009} |
| RD_414729834217_000 | computation | Reference Data From Materials Project: {formula:Ca2MnGaO5,spaceGroup:Pnam,id:mp-630403} |
| RD_414730079836_000 | computation | Reference Data From Materials Project: {formula:Bi3O4F,spaceGroup:C2,id:mp-753755} |
| RD_414742207026_000 | computation | Reference Data From Materials Project: {formula:Sb2Pb2S5,spaceGroup:Pmcn,id:mp-504814} |
| RD_414752366059_000 | computation | Reference Data From Materials Project: {formula:LiAc2Si,spaceGroup:Fm-3m,id:mp-861876} |
| RD_414767836919_000 | computation | Reference Data From Materials Project: {formula:AlFe2Mo,spaceGroup:Fm-3m,id:mp-672259} |
| RD_414769602099_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3V3(NiO8)2,spaceGroup:Cm,id:mp-775398} |
| RD_414797290642_000 | computation | Reference Data From Materials Project: {formula:BaHg,spaceGroup:Pm-3m,id:mp-2197} |
| RD_414801291789_000 | computation | Reference Data From Materials Project: {formula:K4Nb6O17,spaceGroup:Pc2_1n,id:mp-560692} |
| RD_414813680865_000 | computation | Reference Data From Materials Project: {formula:CsCu3S2,spaceGroup:P-3m1,id:mp-7786} |
| RD_414853727450_000 | computation | Reference Data From Materials Project: {formula:WSNCl5,spaceGroup:P2_1/c,id:mp-558716} |
| RD_414878582356_000 | computation | Reference Data From Materials Project: {formula:BaSiO3,spaceGroup:C2/c,id:mp-776084} |
| RD_414884933528_000 | computation | Reference Data From Materials Project: {formula:Ga8(Pb3O7)3,spaceGroup:Pa3,id:mp-14216} |
| RD_414887308284_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3SnO8,spaceGroup:R-3m,id:mp-775515} |
| RD_414889271991_000 | computation | Reference Data From Materials Project: {formula:YUO4,spaceGroup:P4/mmm,id:mp-27496} |
| RD_414896408367_000 | computation | Reference Data From Materials Project: {formula:Li2Mn5Si5O16,spaceGroup:P1,id:mp-767443} |
| RD_414899234761_000 | computation | Reference Data From Materials Project: {formula:H5BrO2,spaceGroup:P2_1/c,id:mp-625528} |
| RD_414913701616_000 | computation | Reference Data From Materials Project: {formula:PuOF,spaceGroup:F-43m,id:mp-35612} |
| RD_414930514952_000 | computation | Reference Data From Materials Project: {formula:CaZnSi,spaceGroup:P6_3/mmc,id:mp-16266} |
| RD_414934150481_000 | computation | Reference Data From Materials Project: {formula:Ag3AsS4,spaceGroup:P2_1nm,id:mp-9538} |
| RD_414948638547_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2,id:mp-673168} |
| RD_414956766373_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_014483176644_000 and ClusterEnergyAndForces_7atom_Si__TE_014483176644_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_414997123665_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:C2/c,id:mp-540182} |
| RD_415001727984_000 | computation | Reference Data From Materials Project: {formula:C4SO2,spaceGroup:Pc2_1b,id:mp-638445} |
| RD_415004111636_000 | computation | Reference Data From Materials Project: {formula:Yb3TlC,spaceGroup:Pm-3m,id:mp-22004} |
| RD_415017293764_000 | computation | Reference Data From Materials Project: {formula:Nb2Te4O13,spaceGroup:P-1,id:mp-505685} |
| RD_415030521641_000 | computation | Reference Data From Materials Project: {formula:NaBeSb,spaceGroup:P6_3/mmc,id:mp-9574} |
| RD_415057245835_000 | computation | Reference Data From Materials Project: {formula:Tb5SbAu2,spaceGroup:I4/mcm,id:mp-569081} |
| RD_415076847273_000 | computation | Reference Data From Materials Project: {formula:Li2V2FeO6,spaceGroup:C2/c,id:mp-767206} |
| RD_415095781679_000 | computation | Reference Data From Materials Project: {formula:Cd3Au,spaceGroup:P6_3cm,id:mp-30370} |
| RD_415117174272_000 | computation | Reference Data From Materials Project: {formula:Bi2WO6,spaceGroup:C2ce,id:mp-25177} |
| RD_415134479634_000 | computation | Reference Data From Materials Project: {formula:Na2Si2O5,spaceGroup:Pcan,id:mp-16970} |
| RD_415159709908_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:P1,id:mp-770310} |
| RD_415176738658_000 | computation | Reference Data From Materials Project: {formula:Eu2Sn2O7,spaceGroup:Fd-3m,id:mp-505306} |
| RD_415182885730_000 | computation | Reference Data From Materials Project: {formula:Nb12Br17F13,spaceGroup:P1,id:mp-676330} |
| RD_415201556433_000 | computation | Reference Data From Materials Project: {formula:MnFe2Si,spaceGroup:Fm-3m,id:mp-5529} |
| RD_415201577220_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P-31c,id:mp-567330} |
| RD_415206018641_000 | computation | Reference Data From Materials Project: {formula:SrH2I2O7,spaceGroup:C2/c,id:mp-23957} |
| RD_415218891567_000 | computation | Reference Data From Materials Project: {formula:ErInAu,spaceGroup:P-62m,id:mp-30375} |
| RD_415236096619_000 | computation | Reference Data From Materials Project: {formula:K2MgH12(SO7)2,spaceGroup:P2_1/c,id:mp-24438} |
| RD_415236675671_000 | computation | Reference Data From Materials Project: {formula:K5(DyI4)3,spaceGroup:P-62m,id:mp-30189} |
| RD_415245950985_000 | computation | Reference Data From Materials Project: {formula:LiMn8F33,spaceGroup:P31c,id:mp-765136} |
| RD_415249336775_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557054} |
| RD_415250706793_000 | computation | Reference Data From Materials Project: {formula:Ca2SiCl2O3,spaceGroup:I4,id:mp-556364} |
| RD_415255210751_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-763142} |
| RD_415263361118_000 | computation | Reference Data From Materials Project: {formula:Cs2K2B10O17,spaceGroup:C2,id:mp-623787} |
| RD_415267533001_000 | computation | Reference Data From Materials Project: {formula:Rb2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-20140} |
| RD_415289636711_000 | computation | Reference Data From Materials Project: {formula:I2(OF2)3,spaceGroup:P2_1/c,id:mp-29291} |
| RD_415297961776_000 | computation | Reference Data From Materials Project: {formula:ZrCrO3,spaceGroup:Pbnm,id:mp-770605} |
| RD_415301728662_000 | computation | Reference Data From Materials Project: {formula:CsTiH10C4O13,spaceGroup:P2_1/m,id:mp-706446} |
| RD_415313334087_000 | computation | Reference Data From Materials Project: {formula:Mg2TiO,spaceGroup:P-1,id:mp-675042} |
| RD_415321989494_000 | computation | Reference Data From Materials Project: {formula:SnSb,spaceGroup:F-43m,id:mp-16365} |
| RD_415332625107_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:C2,id:mp-761630} |
| RD_415343777772_000 | computation | Reference Data From Materials Project: {formula:NaPH3C2N3O4,spaceGroup:P2_1/c,id:mp-765959} |
| RD_415373824126_000 | computation | Reference Data From Materials Project: {formula:TiHg6P4Cl7,spaceGroup:Pa3,id:mp-570405} |
| RD_415380539072_000 | computation | Reference Data From Materials Project: {formula:Er2V2O7,spaceGroup:Fd-3m,id:mp-566468} |
| RD_415385505787_000 | computation | Reference Data From Materials Project: {formula:Lu,spaceGroup:Im-3m,id:mp-10190} |
| RD_415414642321_000 | computation | Reference Data From Materials Project: {formula:Cs(WO3)2,spaceGroup:Fd-3m,id:mp-25175} |
| RD_415417619723_000 | computation | Reference Data From Materials Project: {formula:Rb2CoO3,spaceGroup:P2_1/c,id:mp-779847} |
| RD_415424223102_000 | computation | Reference Data From Materials Project: {formula:LiNiN,spaceGroup:P-6m2,id:mp-29719} |
| RD_415424600363_000 | computation | Reference Data From Materials Project: {formula:Tb(SiNi)2,spaceGroup:I4/mmm,id:mp-4466} |
| RD_415428428383_000 | computation | Reference Data From Materials Project: {formula:Tb(AlCl4)3,spaceGroup:P3_112,id:mp-29844} |
| RD_415436679253_000 | computation | Reference Data From Materials Project: {formula:ThHg3,spaceGroup:P6_3/mmc,id:mp-30724} |
| RD_415446941767_000 | computation | Reference Data From Materials Project: {formula:Li3V2P5O16,spaceGroup:P2/c,id:mp-32508} |
| RD_415464017975_000 | computation | Reference Data From Materials Project: {formula:ScNi2Sn,spaceGroup:Fm-3m,id:mp-4536} |
| RD_415474996669_000 | computation | Reference Data From Materials Project: {formula:Bi4I2O5,spaceGroup:P2_1,id:mp-30130} |
| RD_415499176702_000 | computation | Reference Data From Materials Project: {formula:CsNb4Br11,spaceGroup:Pcmm,id:mp-569853} |
| RD_415536191510_000 | computation | Reference Data From Materials Project: {formula:SrMn(SeO3)2,spaceGroup:P2_1/c,id:mp-565341} |
| RD_415546342380_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pbca,id:mp-762696} |
| RD_415550771502_000 | computation | Reference Data From Materials Project: {formula:NaSbO3,spaceGroup:Pbnm,id:mp-22212} |
| RD_415574881380_000 | computation | Reference Data From Materials Project: {formula:YbAgSb,spaceGroup:Pmnb,id:mp-9440} |
| RD_415578134266_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3c,id:mp-638035} |
| RD_415596176500_000 | computation | Reference Data From Materials Project: {formula:Ba2Cr7O14,spaceGroup:R-3m,id:mp-31751} |
| RD_415602530761_000 | computation | Reference Data From Materials Project: {formula:Cs3SbO3,spaceGroup:P2_13,id:mp-562072} |
| RD_415604601795_000 | computation | Reference Data From Materials Project: {formula:K3ZrH2S(OF)5,spaceGroup:P2_1/c,id:mp-696078} |
| RD_415604603276_000 | computation | Reference Data From Materials Project: {formula:Li2FeCo3O8,spaceGroup:Cc,id:mp-761763} |
| RD_415612283502_000 | computation | Reference Data From Materials Project: {formula:LiZnPd2,spaceGroup:Fm-3m,id:mp-867258} |
| RD_415627494209_000 | computation | Reference Data From Materials Project: {formula:NaSrAu2,spaceGroup:Fm-3m,id:mp-865121} |
| RD_415628030594_000 | computation | Reference Data From Materials Project: {formula:Ca9Fe(PO4)7,spaceGroup:R3c,id:mp-566672} |
| RD_415636744459_000 | computation | Reference Data From Materials Project: {formula:Sr2B8Ru7,spaceGroup:P4_2/m,id:mp-649084} |
| RD_415663384444_000 | computation | Reference Data From Materials Project: {formula:Sm2ZnRu,spaceGroup:Fm-3m,id:mp-867921} |
| RD_415688500981_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571593} |
| RD_415709683816_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_415714525097_000 | computation | Reference Data From Materials Project: {formula:Mn(GaTe2)2,spaceGroup:Pmcn,id:mp-653120} |
| RD_415725330540_000 | computation | Reference Data From Materials Project: {formula:CsPbBr3,spaceGroup:Pbnm,id:mp-567629} |
| RD_415735624111_000 | computation | Reference Data From Materials Project: {formula:Ce(SnIr)2,spaceGroup:P4/nmm,id:mp-21358} |
| RD_415761511172_000 | computation | Reference Data From Materials Project: {formula:Ta2CdBi,spaceGroup:F-43m,id:mp-631451} |
| RD_415767428766_000 | computation | Reference Data From Materials Project: {formula:Tb2SbO2,spaceGroup:I4/mmm,id:mp-755713} |
| RD_415771073073_000 | computation | Reference Data From Materials Project: {formula:Sr7SiB3NO13,spaceGroup:P6_3,id:mp-720338} |
| RD_415775566763_000 | computation | Reference Data From Materials Project: {formula:Ta2SnO6,spaceGroup:Cc,id:mp-556489} |
| RD_415782866187_000 | computation | Reference Data From Materials Project: {formula:Li7MnO5F,spaceGroup:P1,id:mp-766915} |
| RD_415785700808_000 | computation | Reference Data From Materials Project: {formula:Yb(Mo3S4)2,spaceGroup:R-3,id:mp-2945} |
| RD_415791929320_000 | computation | Reference Data From Materials Project: {formula:Ba2LaSbO6,spaceGroup:R-3,id:mp-551269} |
| RD_415799115700_000 | computation | Reference Data From Materials Project: {formula:B9H8S,spaceGroup:P2_1/c,id:mp-27202} |
| RD_415843253572_000 | computation | Reference Data From Materials Project: {formula:Zr(CuP)2,spaceGroup:P-3m1,id:mp-8219} |
| RD_415868130969_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3OF11,spaceGroup:P1,id:mp-767112} |
| RD_415889673437_000 | computation | Reference Data From Materials Project: {formula:Si2Mo,spaceGroup:I4/mmm,id:mp-2592} |
| RD_415894546663_000 | computation | Reference Data From Materials Project: {formula:ErTaO4,spaceGroup:P2/c,id:mp-3444} |
| RD_415900164011_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_156343936527_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_156343936527_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 11 x 11 x 11 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_415900957073_000 | computation | Reference Data From Materials Project: {formula:Ba6Nb2Ir(ClO6)2,spaceGroup:P-3m1,id:mp-558113} |
| RD_415917581854_000 | computation | Reference Data From Materials Project: {formula:HfInRh2,spaceGroup:Fm-3m,id:mp-865066} |
| RD_415919822178_000 | computation | Reference Data From Materials Project: {formula:Rb3BiSe3,spaceGroup:P2_13,id:mp-29168} |
| RD_415929993456_000 | computation | Reference Data From Materials Project: {formula:HoMnO3,spaceGroup:Pbnm,id:mp-25031} |
| RD_415935692154_000 | computation | Reference Data From Materials Project: {formula:SnH6(NF2)2,spaceGroup:P2_1/c,id:mp-867938} |
| RD_415939563050_000 | computation | Reference Data From Materials Project: {formula:TiBeRh2,spaceGroup:Fm-3m,id:mp-866143} |
| RD_415942212563_000 | computation | Reference Data From Materials Project: {formula:FePd3,spaceGroup:Pm-3m,id:mp-21845} |
| RD_415945824601_000 | computation | Reference Data From Materials Project: {formula:Fe3S4,spaceGroup:R3m,id:mp-10188} |
| RD_415957293585_000 | computation | Reference Data From Materials Project: {formula:LiInSn,spaceGroup:F-43m,id:mp-568466} |
| RD_415976545424_000 | computation | Reference Data From Materials Project: {formula:TbCdF6,spaceGroup:P4_2/m,id:mp-22690} |
| RD_415992083709_000 | computation | Reference Data From Materials Project: {formula:GdAgSe2,spaceGroup:I4_1md,id:mp-582282} |
| RD_416004225679_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe2Sb(PO4)6,spaceGroup:R3,id:mp-778503} |
| RD_416009326939_000 | computation | Reference Data From Materials Project: {formula:Cs2LiYCl6,spaceGroup:Fm-3m,id:mp-567652} |
| RD_416013180201_000 | computation | Reference Data From Materials Project: {formula:Er(SiNi)2,spaceGroup:I4/mmm,id:mp-4881} |
| RD_416028785845_000 | computation | Reference Data From Materials Project: {formula:Nd3Ga5O12,spaceGroup:Ia-3d,id:mp-15239} |
| RD_416031897735_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:P1,id:mp-778884} |
| RD_416066875722_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_416078583335_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(CO3)4,spaceGroup:P1,id:mp-765316} |
| RD_416078832594_000 | computation | Reference Data From Materials Project: {formula:Ba(NiP2)2,spaceGroup:I4/mmm,id:mp-28927} |
| RD_416085671419_000 | computation | Reference Data From Materials Project: {formula:TaSn2,spaceGroup:Fddd,id:mp-567982} |
| RD_416087385402_000 | computation | Reference Data From Materials Project: {formula:KB(CO2)4,spaceGroup:Ccmm,id:mp-559030} |
| RD_416102595386_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:C222_1,id:mp-26541} |
| RD_416157538107_000 | computation | Reference Data From Materials Project: {formula:Li3ThF7,spaceGroup:P4/ncc,id:mp-27761} |
| RD_416196748569_000 | computation | Reference Data From Materials Project: {formula:Li3MnF5,spaceGroup:Pnma,id:mp-763332} |
| RD_416203492708_000 | computation | Reference Data From Materials Project: {formula:PrHg,spaceGroup:Pm-3m,id:mp-11469} |
| RD_416214444754_000 | computation | Reference Data From Materials Project: {formula:LuInRh,spaceGroup:Pmnb,id:mp-11101} |
| RD_416224122905_000 | computation | Reference Data From Materials Project: {formula:TlMo2Cl7O2,spaceGroup:Pmnm,id:mp-621182} |
| RD_416225565653_000 | computation | Reference Data From Materials Project: {formula:Ba2MnZn2(AsO)2,spaceGroup:I4/mmm,id:mp-19045} |
| RD_416230221948_000 | computation | Reference Data From Materials Project: {formula:Li2GeO3,spaceGroup:Ccm2_1,id:mp-15349} |
| RD_416246927618_000 | computation | Reference Data From Materials Project: {formula:RbMo6Se7,spaceGroup:R-3,id:mp-17030} |
| RD_416265168064_000 | computation | Reference Data From Materials Project: {formula:HfAlNi2,spaceGroup:Fm-3m,id:mp-5748} |
| RD_416265760881_000 | computation | Reference Data From Materials Project: {formula:Li5Cu2Ni5O12,spaceGroup:C2,id:mp-771105} |
| RD_416276354633_000 | computation | Reference Data From Materials Project: {formula:EuSbO4,spaceGroup:P2_1/c,id:mp-510637} |
| RD_416308522092_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn2S7,spaceGroup:Pmmm,id:mp-866493} |
| RD_416311325357_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3FeO8,spaceGroup:P1,id:mp-777653} |
| RD_416316095378_000 | computation | Reference Data From Materials Project: {formula:UAg3(AsO4)3,spaceGroup:P2_1/c,id:mp-645095} |
| RD_416341210443_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_084188080431_000 and ClusterEnergyAndForces_3atom_Si__TE_084188080431_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_416353837028_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5Cr3O16,spaceGroup:Cm,id:mp-775496} |
| RD_416396410536_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(BO3)2,spaceGroup:P2_1/c,id:mp-778811} |
| RD_416424068106_000 | computation | Reference Data From Materials Project: {formula:Cs(WCl3)3,spaceGroup:P-3,id:mp-568039} |
| RD_416424623154_000 | computation | Reference Data From Materials Project: {formula:Ag3PS4,spaceGroup:P2_1nm,id:mp-12459} |
| RD_416425742146_000 | computation | Reference Data From Materials Project: {formula:KIn(WO4)2,spaceGroup:P-3c1,id:mp-567106} |
| RD_416428774045_000 | computation | Reference Data From Materials Project: {formula:Re8Pb8O27,spaceGroup:R3m,id:mp-685698} |
| RD_416430053721_000 | computation | Reference Data From Materials Project: {formula:Mn23FeO32,spaceGroup:P-1,id:mp-762043} |
| RD_416442044424_000 | computation | Reference Data From Materials Project: {formula:Ce2O3,spaceGroup:P321,id:mp-20169} |
| RD_416460339587_000 | computation | Reference Data From Materials Project: {formula:KSnAs,spaceGroup:P6_3mc,id:mp-3481} |
| RD_416468464117_000 | computation | Reference Data From Materials Project: {formula:LiMnPH2O5,spaceGroup:Pmn2_1,id:mp-850427} |
| RD_416477558121_000 | computation | Reference Data From Materials Project: {formula:TiSnRh2,spaceGroup:Fm-3m,id:mp-865707} |
| RD_416491734215_000 | computation | Reference Data From Materials Project: {formula:YbLiPb,spaceGroup:P-6m2,id:mp-21242} |
| RD_416495810964_000 | computation | Reference Data From Materials Project: {formula:ZnSi(AgO2)2,spaceGroup:Pc,id:mp-9359} |
| RD_416505085467_000 | computation | Reference Data From Materials Project: {formula:SmCu(MoO4)2,spaceGroup:Pcab,id:mp-566072} |
| RD_416509493413_000 | computation | Reference Data From Materials Project: {formula:Na2ZrSi2O7,spaceGroup:P-1,id:mp-558191} |
| RD_416511299578_000 | computation | Reference Data From Materials Project: {formula:KUN3O11,spaceGroup:C2/c,id:mp-554783} |
| RD_416527144524_000 | computation | Reference Data From Materials Project: {formula:BaNb10SiO19,spaceGroup:P6_3,id:mp-555764} |
| RD_416570813353_000 | computation | Reference Data From Materials Project: {formula:BeGaIr2,spaceGroup:Fm-3m,id:mp-867116} |
| RD_416584669078_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_416599025742_000 | computation | Reference Data From Materials Project: {formula:LiTeHO4,spaceGroup:Pm,id:mp-756477} |
| RD_416604680607_000 | computation | Reference Data From Materials Project: {formula:SrZrCo,spaceGroup:F-43m,id:mp-631506} |
| RD_416633095605_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_416639115320_000 | computation | Reference Data From Materials Project: {formula:ScCdPd2,spaceGroup:Fm-3m,id:mp-867911} |
| RD_416648017485_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_416655544887_000 | computation | Reference Data From Materials Project: {formula:Li3Cu(PO4)2,spaceGroup:P2_1,id:mp-26224} |
| RD_416665709009_000 | computation | Reference Data From Materials Project: {formula:ZnPd3,spaceGroup:I4/mmm,id:mp-865425} |
| RD_416676895133_000 | computation | Reference Data From Materials Project: {formula:LiVP3H8O13,spaceGroup:P-1,id:mp-780522} |
| RD_416680496997_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_416683938952_000 | computation | Reference Data From Materials Project: {formula:La5Pb3I,spaceGroup:P6_3/mcm,id:mp-31288} |
| RD_416685746801_000 | computation | Reference Data From Materials Project: {formula:Zr7(NO2)4,spaceGroup:P-1,id:mp-35527} |
| RD_416691425080_000 | computation | Reference Data From Materials Project: {formula:KZrVF7,spaceGroup:Pcnn,id:mp-554835} |
| RD_416710701313_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_416740863992_000 | computation | Reference Data From Materials Project: {formula:LiTiVO4,spaceGroup:Imma,id:mp-772392} |
| RD_416749144382_000 | computation | Reference Data From Materials Project: {formula:NdTi2CdO6F,spaceGroup:Imcm,id:mp-677732} |
| RD_416759366673_000 | computation | Reference Data From Materials Project: {formula:GdBiPt,spaceGroup:F-43m,id:mp-620271} |
| RD_416772495637_000 | computation | Reference Data From Materials Project: {formula:Cr(PO4)2,spaceGroup:C2/c,id:mp-767022} |
| RD_416782250546_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:R3,id:mp-550314} |
| RD_416797814479_000 | computation | Reference Data From Materials Project: {formula:Sc(MnGe)6,spaceGroup:P6/mmm,id:mp-19936} |
| RD_416810797323_000 | computation | Reference Data From Materials Project: {formula:GdAsO4,spaceGroup:I4_1/a,id:mp-753911} |
| RD_416816141255_000 | computation | Reference Data From Materials Project: {formula:Yb2KF7,spaceGroup:P2,id:mp-558435} |
| RD_416826805051_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-778911} |
| RD_416846862034_000 | computation | Reference Data From Materials Project: {formula:Tm10Ti6O27,spaceGroup:Cm,id:mp-685862} |
| RD_416852061045_000 | computation | OTi in AFLOW crystal prototype A2B_hP9_189_fg_ad (Revised Fe2P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_416859549890_000 | computation | Reference Data From Materials Project: {formula:SrCO3,spaceGroup:Pmnb,id:mp-3822} |
| RD_416862855529_000 | computation | Reference Data From Materials Project: {formula:YCuO2,spaceGroup:R-3m,id:mp-6972} |
| RD_416883216452_000 | computation | Reference Data From Materials Project: {formula:Tb3(CoGe2)2,spaceGroup:C2/m,id:mp-22643} |
| RD_416885412172_000 | computation | Reference Data From Materials Project: {formula:Mg3Sb2,spaceGroup:P-3m1,id:mp-2646} |
| RD_416910427748_000 | computation | Reference Data From Materials Project: {formula:LuInNi2,spaceGroup:Fm-3m,id:mp-865945} |
| RD_416919319952_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P2_1/c,id:mp-759493} |
| RD_416927629897_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Nb3Co3O16,spaceGroup:Cm,id:mp-775630} |
| RD_416928425396_000 | computation | Reference Data From Materials Project: {formula:NaCa9Co(PO4)7,spaceGroup:R3c,id:mp-699583} |
| RD_416930967668_000 | computation | Reference Data From Materials Project: {formula:CaNiO3,spaceGroup:P6_3mc,id:mp-770252} |
| RD_416931082878_000 | computation | Reference Data From Materials Project: {formula:ThTi2O6,spaceGroup:C2/m,id:mp-5274} |
| RD_416962199771_000 | computation | Reference Data From Materials Project: {formula:YPt3,spaceGroup:Pm-3m,id:mp-2403} |
| RD_416966063214_000 | computation | Reference Data From Materials Project: {formula:NpAl4,spaceGroup:Imma,id:mp-16520} |
| RD_416971242686_000 | computation | Reference Data From Materials Project: {formula:InNi3,spaceGroup:Pm-3m,id:mp-22784} |
| RD_416973746774_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:R-3c,id:mp-2920} |
| RD_416988039141_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:P2_1/c,id:mp-504186} |
| RD_416988607592_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_417024134090_000 | computation | Reference Data From Materials Project: {formula:Li3TiV3O8,spaceGroup:R-3m,id:mp-770960} |
| RD_417025146027_000 | computation | Reference Data From Materials Project: {formula:BePd,spaceGroup:Pm-3m,id:mp-11274} |
| RD_417027100820_000 | computation | Reference Data From Materials Project: {formula:Sr8(TiS3)7,spaceGroup:P3,id:mp-676818} |
| RD_417046483576_000 | computation | Reference Data From Materials Project: {formula:PrGa2,spaceGroup:P6/mmm,id:mp-668} |
| RD_417083857260_000 | computation | Reference Data From Materials Project: {formula:AgBiTe2,spaceGroup:R-3m,id:mp-29656} |
| RD_417087330219_000 | computation | Reference Data From Materials Project: {formula:SiPd2,spaceGroup:P-62m,id:mp-697068} |
| RD_417100168609_000 | computation | Reference Data From Materials Project: {formula:H5NO,spaceGroup:P2_12_12_1,id:mp-625927} |
| RD_417113695953_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_931545318071_000 and ClusterEnergyAndForces_4atom_Si__TE_931545318071_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 1 x 1 x 1 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 1 irredundant k-point). |
| RD_417123722553_000 | computation | Reference Data From Materials Project: {formula:BaPIr,spaceGroup:P2_13,id:mp-9078} |
| RD_417131171304_000 | computation | Reference Data From Materials Project: {formula:Sr(BO2)2,spaceGroup:Pa3,id:mp-8878} |
| RD_417138259299_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_417150635344_000 | computation | Reference Data From Materials Project: {formula:P5WO15,spaceGroup:P2_1/m,id:mp-761371} |
| RD_417159648513_000 | computation | Reference Data From Materials Project: {formula:Er3Al5O12,spaceGroup:Ia-3d,id:mp-3384} |
| RD_417172346455_000 | computation | Reference Data From Materials Project: {formula:KP(HO2)2,spaceGroup:F2dd,id:mp-23959} |
| RD_417180402464_000 | computation | Reference Data From Materials Project: {formula:La2Hf2O7,spaceGroup:Fd-3m,id:mp-12533} |
| RD_417202440974_000 | computation | Reference Data From Materials Project: {formula:PmCdRh2,spaceGroup:Fm-3m,id:mp-862896} |
| RD_417222249262_000 | computation | Reference Data From Materials Project: {formula:Mn2Co5O12,spaceGroup:C2,id:mp-771625} |
| RD_417229262080_000 | computation | Reference Data From Materials Project: {formula:RbFeF4,spaceGroup:P22_12_1,id:mp-619475} |
| RD_417247131215_000 | computation | Reference Data From Materials Project: {formula:LiMn7O12,spaceGroup:Im3,id:mp-769733} |
| RD_417303034707_000 | computation | Reference Data From Materials Project: {formula:SrLa2O4,spaceGroup:Pnam,id:mp-752555} |
| RD_417304604362_000 | computation | Reference Data From Materials Project: {formula:Tb2Pt2O7,spaceGroup:Fd-3m,id:mp-754768} |
| RD_417309152143_000 | computation | Reference Data From Materials Project: {formula:Co2HgO4,spaceGroup:Pnmm,id:mp-771497} |
| RD_417341772177_000 | computation | Reference Data From Materials Project: {formula:Li2AgSn,spaceGroup:F-43m,id:mp-567347} |
| RD_417355515375_000 | computation | Reference Data From Materials Project: {formula:Na3AlTe3,spaceGroup:P2_1/c,id:mp-9680} |
| RD_417360992038_000 | computation | Reference Data From Materials Project: {formula:MoF3,spaceGroup:Pm-3m,id:mp-554201} |
| RD_417375012699_000 | computation | Reference Data From Materials Project: {formula:ReSn2Se,spaceGroup:F-43m,id:mp-631375} |
| RD_417377017719_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P-31m,id:mp-567354} |
| RD_417384588982_000 | computation | Reference Data From Materials Project: {formula:ThS,spaceGroup:Fm-3m,id:mp-503} |
| RD_417396863770_000 | computation | Reference Data From Materials Project: {formula:BaTl2O4,spaceGroup:C2/c,id:mp-771826} |
| RD_417446478562_000 | computation | Reference Data From Materials Project: {formula:Bi2Pt2O7,spaceGroup:Fd-3m,id:mp-23341} |
| RD_417462357760_000 | computation | Se in AFLOW crystal prototype A_mP32_14_8e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_417479001347_000 | computation | Reference Data From Materials Project: {formula:La3ZrSb5,spaceGroup:P6_3/mcm,id:mp-9435} |
| RD_417487642744_000 | computation | Reference Data From Materials Project: {formula:CeAgSn,spaceGroup:P6_3mc,id:mp-31420} |
| RD_417490528829_000 | computation | Reference Data From Materials Project: {formula:ThCoSn,spaceGroup:P-62m,id:mp-22339} |
| RD_417498299406_000 | computation | Reference Data From Materials Project: {formula:Rh2O3,spaceGroup:Pbna,id:mp-1716} |
| RD_417535641510_000 | computation | Reference Data From Materials Project: {formula:CsBr,spaceGroup:Pm-3m,id:mp-22906} |
| RD_417542638964_000 | computation | Reference Data From Materials Project: {formula:Li3SiBiCO7,spaceGroup:P2_1/m,id:mp-768609} |
| RD_417559289086_000 | computation | Reference Data From Materials Project: {formula:Li3V4P2O8F9,spaceGroup:P2_1/m,id:mp-762790} |
| RD_417579100859_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:C222_1,id:mp-762522} |
| RD_417594300689_000 | computation | Reference Data From Materials Project: {formula:K6MnSe4,spaceGroup:P6_3mc,id:mp-18481} |
| RD_417607749485_000 | computation | Reference Data From Materials Project: {formula:Th7Ir3,spaceGroup:P6_3mc,id:mp-571094} |
| RD_417609667525_000 | computation | Reference Data From Materials Project: {formula:YVO3,spaceGroup:Pbnm,id:mp-18883} |
| RD_417628695123_000 | computation | Reference Data From Materials Project: {formula:Lu2Fe14B,spaceGroup:P4_2/mnm,id:mp-4214} |
| RD_417655254644_000 | computation | Reference Data From Materials Project: {formula:KNa(BH4)2,spaceGroup:R3,id:mp-568439} |
| RD_417664674463_000 | computation | Reference Data From Materials Project: {formula:SbOF3,spaceGroup:P-1,id:mp-757111} |
| RD_417685983819_000 | computation | Reference Data From Materials Project: {formula:ScTc2Mo,spaceGroup:Fm-3m,id:mp-862723} |
| RD_417718670080_000 | computation | Reference Data From Materials Project: {formula:Li3MnNi3O8,spaceGroup:R-3m,id:mp-771714} |
| RD_417719924876_000 | computation | Reference Data From Materials Project: {formula:CePPd,spaceGroup:P6_3/mmc,id:mp-7003} |
| RD_417720798813_000 | computation | Reference Data From Materials Project: {formula:GdAlPd,spaceGroup:P-62m,id:mp-20058} |
| RD_417724915945_000 | computation | Reference Data From Materials Project: {formula:Li2CaPb,spaceGroup:Fm-3m,id:mp-865892} |
| RD_417735659551_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Co3Sn3O16,spaceGroup:P1,id:mp-850186} |
| RD_417766873505_000 | computation | Reference Data From Materials Project: {formula:Li2CrCl4,spaceGroup:P1,id:mp-685992} |
| RD_417772528931_000 | computation | Reference Data From Materials Project: {formula:U2Fe3Ge,spaceGroup:P6_3/mmc,id:mp-20917} |
| RD_417775414322_000 | computation | Reference Data From Materials Project: {formula:KPdF3,spaceGroup:Pm-3m,id:mp-9061} |
| RD_417783950400_000 | computation | Reference Data From Materials Project: {formula:Tb3SiCuSe7,spaceGroup:P6_3,id:mp-568779} |
| RD_417789670971_000 | computation | Reference Data From Materials Project: {formula:ErCuPbSe3,spaceGroup:Pmnb,id:mp-567983} |
| RD_417793547354_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(SiO3)3,spaceGroup:C2,id:mp-762541} |
| RD_417804142906_000 | computation | Reference Data From Materials Project: {formula:Ho2Fe14C,spaceGroup:P4_2/mnm,id:mp-571245} |
| RD_417811243529_000 | computation | Reference Data From Materials Project: {formula:Li5ReO6,spaceGroup:P3_112,id:mp-554540} |
| RD_417842770751_000 | computation | Reference Data From Materials Project: {formula:K2PtS2,spaceGroup:Immm,id:mp-7928} |
| RD_417844138993_000 | computation | Reference Data From Materials Project: {formula:Sc2Al3Ru,spaceGroup:P6_3/mmc,id:mp-10911} |
| RD_417844726638_000 | computation | Reference Data From Materials Project: {formula:Li5SbS,spaceGroup:P2_1,id:mp-767407} |
| RD_417860941326_000 | computation | Reference Data From Materials Project: {formula:As3Pb5ClO12,spaceGroup:P2_1/c,id:mp-566301} |
| RD_417868483404_000 | computation | Reference Data From Materials Project: {formula:Cs2PtI6,spaceGroup:Fm-3m,id:mp-23060} |
| RD_417873422799_000 | computation | Reference Data From Materials Project: {formula:La3(B3Ru4)2,spaceGroup:Fmmm,id:mp-4676} |
| RD_417910855952_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn2Sb2O,spaceGroup:P6_3/mmc,id:mp-19213} |
| RD_417924260617_000 | computation | Reference Data From Materials Project: {formula:ZrCoF6,spaceGroup:R-3,id:mp-556456} |
| RD_417932926639_000 | computation | Reference Data From Materials Project: {formula:VCrP2(O4F)2,spaceGroup:P-1,id:mp-765139} |
| RD_417956748288_000 | computation | Reference Data From Materials Project: {formula:Sm3AlC,spaceGroup:Pm-3m,id:mp-7144} |
| RD_417956904623_000 | computation | Reference Data From Materials Project: {formula:ScTlSe2,spaceGroup:R-3m,id:mp-13313} |
| RD_417957316949_000 | computation | Reference Data From Materials Project: {formula:GaRh,spaceGroup:Pm-3m,id:mp-2444} |
| RD_417961155334_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_417965474030_000 | computation | Reference Data From Materials Project: {formula:NaSnSb,spaceGroup:P6_3mc,id:mp-952566} |
| RD_417975574537_000 | computation | Reference Data From Materials Project: {formula:K(WO3)4,spaceGroup:P3m1,id:mp-761466} |
| RD_418012392020_000 | computation | Reference Data From Materials Project: {formula:Sm10S19,spaceGroup:P4_2/n,id:mp-10534} |
| RD_418013850669_000 | computation | Reference Data From Materials Project: {formula:Li3FePCO7,spaceGroup:P2_1,id:mp-761318} |
| RD_418029536950_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Ni3Sb3O16,spaceGroup:Cm,id:mp-764319} |
| RD_418036442065_000 | computation | Reference Data From Materials Project: {formula:Pu5Ir4,spaceGroup:Pnam,id:mp-21674} |
| RD_418044200146_000 | computation | Reference Data From Materials Project: {formula:LiMn2O4,spaceGroup:P6_3mc,id:mp-771583} |
| RD_418048195402_000 | computation | CO in AFLOW crystal prototype AB2_oP12_60_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_418049173547_000 | computation | Reference Data From Materials Project: {formula:SmCuSn,spaceGroup:P6_3mc,id:mp-12791} |
| RD_418070283704_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_418073419524_000 | computation | Reference Data From Materials Project: {formula:Li6ScFe5(SiO3)12,spaceGroup:P1,id:mp-767482} |
| RD_418090220995_000 | computation | Reference Data From Materials Project: {formula:Fe3(SnS4)2,spaceGroup:Imm2,id:mp-754767} |
| RD_418095534381_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(CO3)4,spaceGroup:P2_1,id:mp-762182} |
| RD_418100197274_000 | computation | Reference Data From Materials Project: {formula:KTa(CuSe2)2,spaceGroup:Cc2m,id:mp-6013} |
| RD_418108919028_000 | computation | Reference Data From Materials Project: {formula:Ti2ReRh,spaceGroup:Fm-3m,id:mp-865948} |
| RD_418113830635_000 | computation | Reference Data From Materials Project: {formula:Ti3FeNi2(PO4)6,spaceGroup:R3,id:mp-778326} |
| RD_418116320301_000 | computation | Reference Data From Materials Project: {formula:P2O2F3,spaceGroup:P3c1,id:mp-565711} |
| RD_418122942031_000 | computation | Reference Data From Materials Project: {formula:Sr5Al11TlSi13O48,spaceGroup:P1,id:mp-686718} |
| RD_418155789629_000 | computation | Reference Data From Materials Project: {formula:K3NaRe2O9,spaceGroup:P6_3/mmc,id:mp-541393} |
| RD_418174157474_000 | computation | Reference Data From Materials Project: {formula:Ba(SbAu)2,spaceGroup:P2_1/m,id:mp-570298} |
| RD_418174738527_000 | computation | Reference Data From Materials Project: {formula:Cs4Mg3F10,spaceGroup:Cmce,id:mp-5476} |
| RD_418191955474_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_418199310892_000 | computation | Reference Data From Materials Project: {formula:Li10Ge(PSe6)2,spaceGroup:P4_2mc,id:mp-696127} |
| RD_418202048199_000 | computation | Reference Data From Materials Project: {formula:Li3LaNiO4,spaceGroup:I4_1/a,id:mp-777094} |
| RD_418207806979_000 | computation | Reference Data From Materials Project: {formula:SrPb,spaceGroup:Cmcm,id:mp-21093} |
| RD_418220839018_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pccn,id:mp-24834} |
| RD_418222084356_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2O8,spaceGroup:P1,id:mp-763843} |
| RD_418228787607_000 | computation | Reference Data From Materials Project: {formula:Li7Sn3,spaceGroup:P2_1/m,id:mp-30768} |
| RD_418230898796_000 | computation | Unstable stacking energy (gamma_us) fcc Pt at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_418251651074_000 | computation | Reference Data From Materials Project: {formula:LuAl3(PbO4)2,spaceGroup:Pn-3m,id:mp-14760} |
| RD_418273921012_000 | computation | Reference Data From Materials Project: {formula:Ti5Fe11O24,spaceGroup:P1,id:mp-761697} |
| RD_418300347635_000 | computation | Reference Data From Materials Project: {formula:Li3BiO3,spaceGroup:P-1,id:mp-28510} |
| RD_418305631273_000 | computation | Reference Data From Materials Project: {formula:Cs3MnCl5,spaceGroup:I4/mcm,id:mp-504451} |
| RD_418322580342_000 | computation | Reference Data From Materials Project: {formula:Tl4SiSe4,spaceGroup:C2/c,id:mp-28334} |
| RD_418323694765_000 | computation | Reference Data From Materials Project: {formula:Na14Al4O13,spaceGroup:P2_1/c,id:mp-31008} |
| RD_418324306172_000 | computation | Reference Data From Materials Project: {formula:NaFeBP2H3O10,spaceGroup:C2/c,id:mp-541793} |
| RD_418334104209_000 | computation | Reference Data From Materials Project: {formula:LiCoNiO4,spaceGroup:Ibmm,id:mp-776511} |
| RD_418339667088_000 | computation | Reference Data From Materials Project: {formula:V3S4,spaceGroup:P6_3/m,id:mp-799} |
| RD_418346136679_000 | computation | Reference Data From Materials Project: {formula:Al13(TlS7)3,spaceGroup:Cm,id:mp-28790} |
| RD_418352086778_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-773726} |
| RD_418352966336_000 | computation | Reference Data From Materials Project: {formula:Tl2PS3,spaceGroup:Pcab,id:mp-28217} |
| RD_418358273746_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CuO8,spaceGroup:P-1,id:mp-782676} |
| RD_418403911881_000 | computation | Reference Data From Materials Project: {formula:Li7(CoO3)2,spaceGroup:P1,id:mp-779983} |
| RD_418407938718_000 | computation | Reference Data From Materials Project: {formula:Li4VO3F2,spaceGroup:P1,id:mp-764753} |
| RD_418431374963_000 | computation | Reference Data From Materials Project: {formula:Na2Fe2C4SO16,spaceGroup:Fddd,id:mp-771992} |
| RD_418437057979_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_3,id:mp-761702} |
| RD_418437578756_000 | computation | Reference Data From Materials Project: {formula:In2TeO6,spaceGroup:P321,id:mp-504908} |
| RD_418437963332_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_418446551895_000 | computation | HN in AFLOW crystal prototype A3B_cP16_198_b_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_418469805890_000 | computation | Reference Data From Materials Project: {formula:MgAu3,spaceGroup:P6_3/mmc,id:mp-864935} |
| RD_418480827313_000 | computation | ILi in AFLOW crystal prototype AB_hP4_194_c_a (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_418491051739_000 | computation | Reference Data From Materials Project: {formula:NaH12C4S2BrO2,spaceGroup:P2_1/c,id:mp-555975} |
| RD_418500397243_000 | computation | Reference Data From Materials Project: {formula:Li6CoOF6,spaceGroup:I4/mmm,id:mp-763897} |
| RD_418513188097_000 | computation | Reference Data From Materials Project: {formula:Ti3Al2NiC,spaceGroup:Fd-3m,id:mp-505538} |
| RD_418530840524_000 | computation | Reference Data From Materials Project: {formula:RbLa9(IrO6)4,spaceGroup:I4/m,id:mp-560657} |
| RD_418594919390_000 | computation | Reference Data From Materials Project: {formula:Er2Ni12As7,spaceGroup:P-6,id:mp-542718} |
| RD_418634559245_000 | computation | Reference Data From Materials Project: {formula:Ge(BrF5)2,spaceGroup:P2_1/c,id:mp-27218} |
| RD_418646368862_000 | computation | Reference Data From Materials Project: {formula:K3AlO3,spaceGroup:C2/m,id:mp-9157} |
| RD_418650694926_000 | computation | Reference Data From Materials Project: {formula:Li8SbS6,spaceGroup:P6_3cm,id:mp-777019} |
| RD_418667538184_000 | computation | Reference Data From Materials Project: {formula:SbHC3(NCl3)3,spaceGroup:P2_1/c,id:mp-705514} |
| RD_418680527408_000 | computation | Reference Data From Materials Project: {formula:Dy(HO)3,spaceGroup:P6_3/m,id:mp-24074} |
| RD_418700546331_000 | computation | Reference Data From Materials Project: {formula:Pr2SnHg,spaceGroup:Fm-3m,id:mp-861510} |
| RD_418707275101_000 | computation | Reference Data From Materials Project: {formula:Ga,spaceGroup:Ccme,id:mp-142} |
| RD_418722292700_000 | computation | Reference Data From Materials Project: {formula:KSO2F,spaceGroup:P2_1/m,id:mp-6560} |
| RD_418743276789_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_418753359521_000 | computation | Reference Data From Materials Project: {formula:TaPbS2,spaceGroup:P6_3/mmc,id:mp-20985} |
| RD_418755454522_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_418757304952_000 | computation | Reference Data From Materials Project: {formula:Bi2Te2WO10,spaceGroup:C2/c,id:mp-566831} |
| RD_418765335713_000 | computation | Reference Data From Materials Project: {formula:AlVCo2,spaceGroup:Fm-3m,id:mp-4955} |
| RD_418765627327_000 | computation | Reference Data From Materials Project: {formula:Mo9O26,spaceGroup:P2/c,id:mp-560880} |
| RD_418775383690_000 | computation | Reference Data From Materials Project: {formula:Co2P2O7,spaceGroup:C2/m,id:mp-24860} |
| RD_418783481254_000 | computation | Reference Data From Materials Project: {formula:Li3V2P4(HO8)2,spaceGroup:P2_1,id:mp-780314} |
| RD_418793121979_000 | computation | Reference Data From Materials Project: {formula:Ba5(Ga3H)2,spaceGroup:P3c1,id:mp-643683} |
| RD_418795947111_000 | computation | Reference Data From Materials Project: {formula:Na3Sr4Al5F26,spaceGroup:P4_2/n,id:mp-667386} |
| RD_418800731017_000 | computation | Reference Data From Materials Project: {formula:H(WO3)2,spaceGroup:Fm-3m,id:mp-34047} |
| RD_418800992057_000 | computation | Reference Data From Materials Project: {formula:Pm2RuIr,spaceGroup:Fm-3m,id:mp-863740} |
| RD_418808331811_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P-1,id:mp-849445} |
| RD_418809655699_000 | computation | Reference Data From Materials Project: {formula:Fe3(SiO4)2,spaceGroup:P2_1/c,id:mp-31859} |
| RD_418811749786_000 | computation | Reference Data From Materials Project: {formula:Th2Pd,spaceGroup:I4/mcm,id:mp-1148} |
| RD_418813203108_000 | computation | Reference Data From Materials Project: {formula:Sr(Cu2As)2,spaceGroup:R-3m,id:mp-10441} |
| RD_418849067467_000 | computation | Reference Data From Materials Project: {formula:Lu2CdS4,spaceGroup:Fd-3m,id:mp-8269} |
| RD_418863384350_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(PO4)4,spaceGroup:C2/c,id:mp-31828} |
| RD_418888670982_000 | computation | Reference Data From Materials Project: {formula:Sr3V2O7,spaceGroup:I4/mmm,id:mp-25111} |
| RD_418900492038_000 | computation | Reference Data From Materials Project: {formula:SmP,spaceGroup:Fm-3m,id:mp-710} |
| RD_418901481909_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(CO3)3,spaceGroup:Cc2m,id:mp-849344} |
| RD_418914973766_000 | computation | Reference Data From Materials Project: {formula:NaFeP2O7,spaceGroup:P2_1,id:mp-764137} |
| RD_418916741220_000 | computation | Reference Data From Materials Project: {formula:TaAsO4,spaceGroup:Pc,id:mp-754840} |
| RD_418923454860_000 | computation | Reference Data From Materials Project: {formula:FeSeCl7,spaceGroup:P1,id:mp-28189} |
| RD_418924485098_000 | computation | Reference Data From Materials Project: {formula:LaSeF,spaceGroup:P6_3/mmc,id:mp-7738} |
| RD_418926200819_000 | computation | Reference Data From Materials Project: {formula:Li3V3(BO5)2,spaceGroup:Pm,id:mp-770381} |
| RD_418928511588_000 | computation | Reference Data From Materials Project: {formula:Dy3CuGeSe7,spaceGroup:P6_3,id:mp-505558} |
| RD_418950442058_000 | computation | Reference Data From Materials Project: {formula:CaAl9Co2,spaceGroup:P6/mmm,id:mp-11350} |
| RD_418999053379_000 | computation | Reference Data From Materials Project: {formula:Li2V(PO4)2,spaceGroup:P2_12_12_1,id:mp-853139} |
| RD_419045440990_000 | computation | Reference Data From Materials Project: {formula:LaIr2,spaceGroup:Fd-3m,id:mp-1463} |
| RD_419047002610_000 | computation | Reference Data From Materials Project: {formula:Ti5Fe11O24,spaceGroup:P1,id:mp-868468} |
| RD_419059420272_000 | computation | Reference Data From Materials Project: {formula:Sb8(PbS5)3,spaceGroup:C2/c,id:mp-22737} |
| RD_419068853898_000 | computation | Reference Data From Materials Project: {formula:Li(NiS)2,spaceGroup:P-3m1,id:mp-755570} |
| RD_419080542214_000 | computation | Reference Data From Materials Project: {formula:SmH2,spaceGroup:Fm-3m,id:mp-24658} |
| RD_419103287097_000 | computation | Reference Data From Materials Project: {formula:Ho(GeRh)2,spaceGroup:I4/mmm,id:mp-569650} |
| RD_419125933496_000 | computation | Reference Data From Materials Project: {formula:K4Nb8Si(P2O17)2,spaceGroup:P-4m2,id:mp-14873} |
| RD_419129229773_000 | computation | AlPt in AFLOW crystal prototype AB3_tP16_127_f_egh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_419136813085_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)3,spaceGroup:P-1,id:mp-672972} |
| RD_419174302312_000 | computation | Reference Data From Materials Project: {formula:Sr(FeAs)2,spaceGroup:I4/mmm,id:mp-4488} |
| RD_419182607901_000 | computation | Reference Data From Materials Project: {formula:ZrB,spaceGroup:Fm-3m,id:mp-451} |
| RD_419188343058_000 | computation | Reference Data From Materials Project: {formula:La2(Zn2Ge)3,spaceGroup:P-62m,id:mp-20624} |
| RD_419194218284_000 | computation | Reference Data From Materials Project: {formula:Dy2Ru2O7,spaceGroup:Fd-3m,id:mp-14968} |
| RD_419207715778_000 | computation | Reference Data From Materials Project: {formula:Na6V2As(CO4)4,spaceGroup:Fd3,id:mp-850910} |
| RD_419218349454_000 | computation | Reference Data From Materials Project: {formula:Li5Mn12O24,spaceGroup:Cm,id:mp-705961} |
| RD_419223925916_000 | computation | Reference Data From Materials Project: {formula:MgRh,spaceGroup:Pm-3m,id:mp-1172} |
| RD_419230749662_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Co3Sn3O16,spaceGroup:Cm,id:mp-775702} |
| RD_419240212980_000 | computation | Reference Data From Materials Project: {formula:LiMnVO4,spaceGroup:Imma,id:mp-772054} |
| RD_419254747491_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:I4/mcm,id:mp-22706} |
| RD_419255031699_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6cc,id:mp-5859} |
| RD_419258495630_000 | computation | Reference Data From Materials Project: {formula:V4As3,spaceGroup:C2/m,id:mp-2623} |
| RD_419269406406_000 | computation | Reference Data From Materials Project: {formula:CsNa2BO3,spaceGroup:Pnmm,id:mp-8871} |
| RD_419275477360_000 | computation | Reference Data From Materials Project: {formula:HoPt2,spaceGroup:Fd-3m,id:mp-2579} |
| RD_419289315908_000 | computation | Reference Data From Materials Project: {formula:Gd3InN,spaceGroup:Pm-3m,id:mp-637378} |
| RD_419290041101_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P-1,id:mp-777092} |
| RD_419296729012_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:P2_1,id:mp-774082} |
| RD_419320241073_000 | computation | Reference Data From Materials Project: {formula:SrMgF4,spaceGroup:P2_1/m,id:mp-556290} |
| RD_419324925284_000 | computation | Reference Data From Materials Project: {formula:RbAlF4,spaceGroup:P4/mbm,id:mp-5259} |
| RD_419339625752_000 | computation | Reference Data From Materials Project: {formula:Mn3NiN,spaceGroup:Pm-3m,id:mp-20362} |
| RD_419350920336_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Nb3Cr2O16,spaceGroup:Cm,id:mp-763490} |
| RD_419356368887_000 | computation | Reference Data From Materials Project: {formula:Tm3(CuGe)4,spaceGroup:Immm,id:mp-568519} |
| RD_419365477748_000 | computation | Reference Data From Materials Project: {formula:LiTm2Al,spaceGroup:Fm-3m,id:mp-867873} |
| RD_419370682727_000 | computation | Reference Data From Materials Project: {formula:NdTaO4,spaceGroup:P2_1/c,id:mp-18433} |
| RD_419414327721_000 | computation | Reference Data From Materials Project: {formula:BaNd2Ti3O10,spaceGroup:P2_1/m,id:mp-6285} |
| RD_419448539085_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:P-6m2,id:mp-1874} |
| RD_419449817888_000 | computation | Reference Data From Materials Project: {formula:Al2Si2H4O9,spaceGroup:P1,id:mp-541152} |
| RD_419465377692_000 | computation | Reference Data From Materials Project: {formula:Ba2NdRuO6,spaceGroup:Fm-3m,id:mp-545735} |
| RD_419471308461_000 | computation | Reference Data From Materials Project: {formula:Ge3Mo5C,spaceGroup:P6_3/mcm,id:mp-18021} |
| RD_419484000501_000 | computation | Reference Data From Materials Project: {formula:BH3,spaceGroup:P2_1/c,id:mp-634117} |
| RD_419486340248_000 | computation | Reference Data From Materials Project: {formula:K2LaP2S7,spaceGroup:P2_1/c,id:mp-542081} |
| RD_419493425186_000 | computation | Reference Data From Materials Project: {formula:NpAu3,spaceGroup:Fm-3m,id:mp-864613} |
| RD_419494541871_000 | computation | Reference Data From Materials Project: {formula:HfOs,spaceGroup:Pm-3m,id:mp-11452} |
| RD_419494832555_000 | computation | Reference Data From Materials Project: {formula:YAuO2,spaceGroup:P6_3/mmc,id:mp-30251} |
| RD_419542798450_000 | computation | Reference Data From Materials Project: {formula:NaF,spaceGroup:Fm-3m,id:mp-682} |
| RD_419575573397_000 | computation | Reference Data From Materials Project: {formula:Sr2In4Pt3,spaceGroup:P-62m,id:mp-21718} |
| RD_419598048681_000 | computation | Reference Data From Materials Project: {formula:CaNdHg2,spaceGroup:Fm-3m,id:mp-865955} |
| RD_419610110878_000 | computation | Reference Data From Materials Project: {formula:CdPbF6,spaceGroup:R-3,id:mp-37216} |
| RD_419628474588_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Cc,id:mp-540108} |
| RD_419637866361_000 | computation | Reference Data From Materials Project: {formula:Tb2Pb2O7,spaceGroup:Fd-3m,id:mp-769211} |
| RD_419649604703_000 | computation | Reference Data From Materials Project: {formula:ThScTc2,spaceGroup:Fm-3m,id:mp-865568} |
| RD_419654995518_000 | computation | Reference Data From Materials Project: {formula:Ca5Ge3O11,spaceGroup:P-1,id:mp-774105} |
| RD_419685612762_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:P4_3,id:mp-764789} |
| RD_419701260802_000 | computation | Reference Data From Materials Project: {formula:TiGaPt,spaceGroup:P6_3/mmc,id:mp-22662} |
| RD_419708802841_000 | computation | Reference Data From Materials Project: {formula:P6H24N6O19,spaceGroup:R-3,id:mp-730823} |
| RD_419719453081_000 | computation | Reference Data From Materials Project: {formula:TbVO4,spaceGroup:I4_1/amd,id:mp-19121} |
| RD_419725445251_000 | computation | Reference Data From Materials Project: {formula:Ni11As8,spaceGroup:P4_12_12,id:mp-28227} |
| RD_419753800494_000 | computation | Reference Data From Materials Project: {formula:VPO4,spaceGroup:Pcmn,id:mp-32453} |
| RD_419762581779_000 | computation | Reference Data From Materials Project: {formula:Ca(GeRu)2,spaceGroup:I4/mmm,id:mp-19791} |
| RD_419763664602_000 | computation | Reference Data From Materials Project: {formula:SmTe,spaceGroup:Pm-3m,id:mp-10652} |
| RD_419793527310_000 | computation | Reference Data From Materials Project: {formula:CrGaO4,spaceGroup:Cmmm,id:mp-770485} |
| RD_419797146904_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:Ccmm,id:mp-3626} |
| RD_419814781576_000 | computation | Reference Data From Materials Project: {formula:LiCuF3,spaceGroup:P-1,id:mp-752701} |
| RD_419833199334_000 | computation | Reference Data From Materials Project: {formula:Li3V5O10,spaceGroup:C2/c,id:mp-767752} |
| RD_419839396586_000 | computation | Reference Data From Materials Project: {formula:Cd(C2N3)2,spaceGroup:Pnnm,id:mp-11646} |
| RD_419851878306_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_419855462830_000 | computation | Reference Data From Materials Project: {formula:Ca4Si6Pb6Cl2O21,spaceGroup:P6_3/m,id:mp-558268} |
| RD_419857815052_000 | computation | Reference Data From Materials Project: {formula:Na(NO)2,spaceGroup:P1,id:mp-675301} |
| RD_419860873500_000 | computation | Reference Data From Materials Project: {formula:RbFe2Te3,spaceGroup:Ccmm,id:mp-15121} |
| RD_419892079728_000 | computation | Reference Data From Materials Project: {formula:Co(CuO2)4,spaceGroup:C2/m,id:mp-773277} |
| RD_419893096605_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_419944043279_000 | computation | Reference Data From Materials Project: {formula:SiCu2PbS4,spaceGroup:P3_221,id:mp-555818} |
| RD_420037591665_000 | computation | Reference Data From Materials Project: {formula:LaCo13,spaceGroup:Fm-3c,id:mp-30559} |
| RD_420046818186_000 | computation | Reference Data From Materials Project: {formula:ScInPt2,spaceGroup:Fm-3m,id:mp-20521} |
| RD_420053842741_000 | computation | Reference Data From Materials Project: {formula:Be(CN)2,spaceGroup:P4_2nm,id:mp-35687} |
| RD_420061957705_000 | computation | IK 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_420065109366_000 | computation | Reference Data From Materials Project: {formula:Li4H6Os,spaceGroup:R-3c,id:mp-642996} |
| RD_420085365882_000 | computation | Reference Data From Materials Project: {formula:Hf,spaceGroup:Fm-3m,id:mp-8640} |
| RD_420096186641_000 | computation | Reference Data From Materials Project: {formula:LiCo(PO3)4,spaceGroup:P2_1,id:mp-540064} |
| RD_420114772859_000 | computation | Reference Data From Materials Project: {formula:FeH6SO6,spaceGroup:P2_1/c,id:mp-744930} |
| RD_420115555228_000 | computation | Reference Data From Materials Project: {formula:Dy5Si3B,spaceGroup:P6_3/mcm,id:mp-13237} |
| RD_420126367818_000 | computation | Reference Data From Materials Project: {formula:Ag13OsO6,spaceGroup:Fm-3c,id:mp-510349} |
| RD_420139841838_000 | computation | Reference Data From Materials Project: {formula:KY3F10,spaceGroup:R3m,id:mp-34042} |
| RD_420143845826_000 | computation | Reference Data From Materials Project: {formula:Ba5Bi5O13,spaceGroup:C2,id:mp-674987} |
| RD_420156148497_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V3O10,spaceGroup:P-1,id:mp-762546} |
| RD_420164798002_000 | computation | Reference Data From Materials Project: {formula:CuPH4O5F,spaceGroup:P2_1/c,id:mp-721471} |
| RD_420183102908_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3SbO8,spaceGroup:P-1,id:mp-763618} |
| RD_420183788643_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:I4/mmm,id:mp-10631} |
| RD_420188826817_000 | computation | Reference Data From Materials Project: {formula:Li5TaO5,spaceGroup:C2/m,id:mp-755013} |
| RD_420196127421_000 | computation | Reference Data From Materials Project: {formula:GdCu(WO4)2,spaceGroup:P-1,id:mp-541420} |
| RD_420216401681_000 | computation | HW in AFLOW crystal prototype AB_hP4_194_a_c (metal-nitride; N1Ta1, ICSD #105123). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_420274587588_000 | computation | Reference Data From Materials Project: {formula:Mo3(PO4)4,spaceGroup:P2_1/c,id:mp-32120} |
| RD_420300537697_000 | computation | Reference Data From Materials Project: {formula:Pr2Fe17,spaceGroup:R-3m,id:mp-880} |
| RD_420329733904_000 | computation | Reference Data From Materials Project: {formula:Sr5As3,spaceGroup:P6_3/mcm,id:mp-15698} |
| RD_420340527548_000 | computation | Reference Data From Materials Project: {formula:NaTaO3,spaceGroup:Pm-3m,id:mp-4170} |
| RD_420357475940_000 | computation | Reference Data From Materials Project: {formula:NaCr4O12,spaceGroup:I4_1/acd,id:mp-850999} |
| RD_420358648098_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_420365673984_000 | computation | Reference Data From Materials Project: {formula:Sr2Bi2O5,spaceGroup:P2_1/m,id:mp-760510} |
| RD_420380655987_000 | computation | Reference Data From Materials Project: {formula:TiTe2,spaceGroup:P-3m1,id:mp-1907} |
| RD_420381660210_000 | computation | Reference Data From Materials Project: {formula:NaHgPd2,spaceGroup:Fm-3m,id:mp-865097} |
| RD_420410857959_000 | computation | Reference Data From Materials Project: {formula:Ti3Pt,spaceGroup:Pm-3n,id:mp-2339} |
| RD_420424711485_000 | computation | Reference Data From Materials Project: {formula:RbBiAs6H24C8(S6N)2,spaceGroup:R-3,id:mp-556621} |
| RD_420431149823_000 | computation | Reference Data From Materials Project: {formula:NdInPt,spaceGroup:P-62m,id:mp-672307} |
| RD_420467771670_000 | computation | Reference Data From Materials Project: {formula:Zr3Fe,spaceGroup:Cmcm,id:mp-31205} |
| RD_420473576218_000 | computation | Reference Data From Materials Project: {formula:KCrH24(SO10)2,spaceGroup:Pa3,id:mp-743530} |
| RD_420495207596_000 | computation | Reference Data From Materials Project: {formula:Li2HoTl,spaceGroup:Fm-3m,id:mp-865624} |
| RD_420506792586_000 | computation | Mn in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_420511280469_000 | computation | Reference Data From Materials Project: {formula:BiSI,spaceGroup:Pmnb,id:mp-23514} |
| RD_420517197997_000 | computation | Reference Data From Materials Project: {formula:La(CuSn)2,spaceGroup:P4/nmm,id:mp-636264} |
| RD_420535321250_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_b_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_420536435082_000 | computation | Reference Data From Materials Project: {formula:NaIn2Au,spaceGroup:Cmcm,id:mp-21352} |
| RD_420562569421_000 | computation | Reference Data From Materials Project: {formula:Ce2SiS5,spaceGroup:P2_1/c,id:mp-558269} |
| RD_420572318740_000 | computation | Reference Data From Materials Project: {formula:BaMnV2(AgO4)2,spaceGroup:P-3,id:mp-19174} |
| RD_420572502136_000 | computation | Reference Data From Materials Project: {formula:CaWO4,spaceGroup:I4_1/a,id:mp-19426} |
| RD_420589086321_000 | computation | Reference Data From Materials Project: {formula:Ca2IrO4,spaceGroup:P-62m,id:mp-540806} |
| RD_420589423016_000 | computation | Reference Data From Materials Project: {formula:SbOF3,spaceGroup:P2_1/c,id:mp-761759} |
| RD_420590436874_000 | computation | Reference Data From Materials Project: {formula:Li2GeF6,spaceGroup:P321,id:mp-5368} |
| RD_420606639572_000 | computation | CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_420615393572_000 | computation | OZn in AFLOW crystal prototype A2B_cP12_205_c_a (binary oxide (R. Friedrich), ICSD #87178). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_420625848477_000 | computation | Reference Data From Materials Project: {formula:Ba2H6Ru,spaceGroup:Fm-3m,id:mp-697038} |
| RD_420637471356_000 | computation | Reference Data From Materials Project: {formula:Mg17(As3O16)2,spaceGroup:P2_1/c,id:mp-531778} |
| RD_420641777196_000 | computation | Reference Data From Materials Project: {formula:K2Zn(SO4)2,spaceGroup:P2_1/c,id:mp-555652} |
| RD_420654933907_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-775785} |
| RD_420659003564_000 | computation | Reference Data From Materials Project: {formula:Ag2PSe3,spaceGroup:P2_12_12_1,id:mp-13956} |
| RD_420659780876_000 | computation | Reference Data From Materials Project: {formula:PrB6,spaceGroup:Pm-3m,id:mp-12762} |
| RD_420701796023_000 | computation | Reference Data From Materials Project: {formula:Yb4Sb6Rh7,spaceGroup:Im-3m,id:mp-569590} |
| RD_420727937593_000 | computation | Reference Data From Materials Project: {formula:Ca2AsAu,spaceGroup:Fm-3m,id:mp-867113} |
| RD_420735315344_000 | computation | Reference Data From Materials Project: {formula:Mg3TeO6,spaceGroup:R-3,id:mp-3118} |
| RD_420742619656_000 | computation | Reference Data From Materials Project: {formula:HfSiSe,spaceGroup:P4/nmm,id:mp-13962} |
| RD_420775676965_000 | computation | Reference Data From Materials Project: {formula:HS7N,spaceGroup:Pbnm,id:mp-24290} |
| RD_420779902107_000 | computation | Reference Data From Materials Project: {formula:Yb4Zr3O12,spaceGroup:P-1,id:mp-675744} |
| RD_420796001829_000 | computation | Reference Data From Materials Project: {formula:CsPr(MoO4)2,spaceGroup:Pbmb,id:mp-649915} |
| RD_420809612196_000 | computation | Reference Data From Materials Project: {formula:Zr6CoCl15,spaceGroup:Im-3m,id:mp-28734} |
| RD_420831921605_000 | computation | Reference Data From Materials Project: {formula:LiAl3,spaceGroup:Pm-3m,id:mp-10890} |
| RD_420852436324_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Pmnb,id:mp-777899} |
| RD_420882080316_000 | computation | OV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_420907504330_000 | computation | Reference Data From Materials Project: {formula:Li2Ca,spaceGroup:Fd-3m,id:mp-11644} |
| RD_420911456000_000 | computation | Reference Data From Materials Project: {formula:SmCd(BO2)5,spaceGroup:P2_1/c,id:mp-14556} |
| RD_420915638071_000 | computation | Reference Data From Materials Project: {formula:Cs3NO4,spaceGroup:Pbca,id:mp-778950} |
| RD_420918243685_000 | computation | Reference Data From Materials Project: {formula:KY(PO3)4,spaceGroup:C2/c,id:mp-541495} |
| RD_420920774079_000 | computation | Reference Data From Materials Project: {formula:KBr,spaceGroup:Pm-3m,id:mp-570891} |
| RD_420942033550_000 | computation | Reference Data From Materials Project: {formula:Cu3Au,spaceGroup:Pm-3m,id:mp-2258} |
| RD_420945180082_000 | computation | Reference Data From Materials Project: {formula:NaC2N3,spaceGroup:P2_1/c,id:mp-628583} |
| RD_420946696186_000 | computation | Reference Data From Materials Project: {formula:BaSO4,spaceGroup:F-43m,id:mp-3307} |
| RD_420965170546_000 | computation | Reference Data From Materials Project: {formula:RbC2S2N(OF)4,spaceGroup:P2_1/c,id:mp-559029} |
| RD_420971576109_000 | computation | Reference Data From Materials Project: {formula:EuZnGe,spaceGroup:P6_3/mmc,id:mp-9873} |
| RD_420980425122_000 | computation | Reference Data From Materials Project: {formula:Gd2MgS4,spaceGroup:I-42d,id:mp-38771} |
| RD_420987814414_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P1,id:mp-779903} |
| RD_420989800173_000 | computation | Reference Data From Materials Project: {formula:NbFe2,spaceGroup:P6_3/mmc,id:mp-568901} |
| RD_420994911707_000 | computation | Reference Data From Materials Project: {formula:Tb4Ga12Pt,spaceGroup:Im-3m,id:mp-568053} |
| RD_420998125552_000 | computation | Reference Data From Materials Project: {formula:GaH15N4(OF3)2,spaceGroup:C2/c,id:mp-720727} |
| RD_420998263901_000 | computation | Reference Data From Materials Project: {formula:ThCd(MoO4)3,spaceGroup:P6_3/m,id:mp-687105} |
| RD_420999412931_000 | computation | Reference Data From Materials Project: {formula:Te6Mo(OF5)6,spaceGroup:P-1,id:mp-556854} |
| RD_421009102206_000 | computation | Reference Data From Materials Project: {formula:NaNdTl2,spaceGroup:Fm-3m,id:mp-865122} |
| RD_421039170392_000 | computation | Reference Data From Materials Project: {formula:Ag2H4(SO4)3,spaceGroup:Pna2_1,id:mp-867593} |
| RD_421048221315_000 | computation | Reference Data From Materials Project: {formula:Cs6Si2NiO8,spaceGroup:P-1,id:mp-628279} |
| RD_421059312234_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(CO3)3,spaceGroup:Cc2m,id:mp-762176} |
| RD_421081425764_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V2Sn3O16,spaceGroup:Cm,id:mp-777421} |
| RD_421093231817_000 | computation | Reference Data From Materials Project: {formula:HgH16(Br3N2)2,spaceGroup:P2_1/c,id:mp-604295} |
| RD_421094367494_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:P1,id:mp-780974} |
| RD_421097449834_000 | computation | FePt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_421101049638_000 | computation | Reference Data From Materials Project: {formula:La2InCuSe5,spaceGroup:Pmnb,id:mp-21390} |
| RD_421104917679_000 | computation | Reference Data From Materials Project: {formula:MnBr2,spaceGroup:P-3m1,id:mp-28306} |
| RD_421117685711_000 | computation | Reference Data From Materials Project: {formula:RbZnSClO4,spaceGroup:P2_1/c,id:mp-559540} |
| RD_421130091019_000 | computation | Reference Data From Materials Project: {formula:KRb2RhF6,spaceGroup:Fm-3m,id:mp-14036} |
| RD_421138113810_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2TeWO12,spaceGroup:P1,id:mp-768044} |