An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_843169036359_000 | computation | Reference Data From Materials Project: {formula:Yb(CoSi)2,spaceGroup:I4/mmm,id:mp-5326} |
| RD_843172654652_000 | computation | Reference Data From Materials Project: {formula:KLi3GeO4,spaceGroup:P-1,id:mp-18002} |
| RD_843210860722_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn2Co3O16,spaceGroup:Cm,id:mp-763307} |
| RD_843260819325_000 | computation | Reference Data From Materials Project: {formula:LiH3O2,spaceGroup:P-1,id:mp-625211} |
| RD_843270220195_000 | computation | Reference Data From Materials Project: {formula:CsPrS2,spaceGroup:P6_3/mmc,id:mp-9037} |
| RD_843272586649_000 | computation | Reference Data From Materials Project: {formula:RbTaPS6,spaceGroup:P2_1/c,id:mp-680498} |
| RD_843273906422_000 | computation | Reference Data From Materials Project: {formula:Li3CrSiCO7,spaceGroup:P2_1/m,id:mp-774236} |
| RD_843281448453_000 | computation | Reference Data From Materials Project: {formula:K4Nb2Se11O,spaceGroup:Pcab,id:mp-560666} |
| RD_843296649632_000 | computation | Reference Data From Materials Project: {formula:BCl,spaceGroup:P4_2/nmc,id:mp-567944} |
| RD_843299300939_000 | computation | OZn 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_843308413543_000 | computation | Reference Data From Materials Project: {formula:SnSO4,spaceGroup:P-1,id:mp-645774} |
| RD_843330737890_000 | computation | Reference Data From Materials Project: {formula:CaBe13,spaceGroup:Fm-3c,id:mp-1845} |
| RD_843331007435_000 | computation | Reference Data From Materials Project: {formula:Ag2Te,spaceGroup:Ccme,id:mp-32811} |
| RD_843340003850_000 | computation | Reference Data From Materials Project: {formula:Ni7(PO4)6,spaceGroup:C2/m,id:mp-32385} |
| RD_843355860239_000 | computation | Reference Data From Materials Project: {formula:Sb5IO7,spaceGroup:P-62c,id:mp-28485} |
| RD_843360545313_000 | computation | Reference Data From Materials Project: {formula:UNCl,spaceGroup:P4/nmm,id:mp-23019} |
| RD_843398205431_000 | computation | Reference Data From Materials Project: {formula:Rb2MnSO4F3,spaceGroup:P2_1/c,id:mp-19488} |
| RD_843407292309_000 | computation | Rh 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_843409705941_000 | computation | Reference Data From Materials Project: {formula:Mn,spaceGroup:Fm-3m,id:mp-8634} |
| RD_843425509199_000 | computation | Reference Data From Materials Project: {formula:Th2SN2,spaceGroup:P-3m1,id:mp-7769} |
| RD_843449842335_000 | computation | Reference Data From Materials Project: {formula:Li2MgMn3O8,spaceGroup:P4_332,id:mp-585492} |
| RD_843465230287_000 | computation | Reference Data From Materials Project: {formula:Ag7P3S11,spaceGroup:C2/c,id:mp-683910} |
| RD_843479862081_000 | computation | Reference Data From Materials Project: {formula:DyInAu2,spaceGroup:Fm-3m,id:mp-30374} |
| RD_843500740530_000 | computation | Reference Data From Materials Project: {formula:CaV2O6,spaceGroup:C2/m,id:mp-32526} |
| RD_843503143476_000 | computation | Reference Data From Materials Project: {formula:Sc3Si4Ni11,spaceGroup:P6_3/mmc,id:mp-27918} |
| RD_843503760487_000 | computation | Reference Data From Materials Project: {formula:Ba(BO2)2,spaceGroup:R-3c,id:mp-540659} |
| RD_843529166412_000 | computation | Reference Data From Materials Project: {formula:Tm2O3,spaceGroup:Ia3,id:mp-1767} |
| RD_843541385564_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1,id:mp-767838} |
| RD_843556414457_000 | computation | Reference Data From Materials Project: {formula:Np(FeGe)2,spaceGroup:I4/mmm,id:mp-672953} |
| RD_843590722826_000 | computation | Reference Data From Materials Project: {formula:K2RuI5NO,spaceGroup:Pcmn,id:mp-557702} |
| RD_843604345915_000 | computation | Reference Data From Materials Project: {formula:Li2CrPO5,spaceGroup:P2_1/c,id:mp-761451} |
| RD_843610323479_000 | computation | Reference Data From Materials Project: {formula:U(Al10V)2,spaceGroup:Fd-3m,id:mp-17188} |
| RD_843633784977_000 | computation | Reference Data From Materials Project: {formula:Al4W,spaceGroup:Cm,id:mp-30336} |
| RD_843634882269_000 | computation | Reference Data From Materials Project: {formula:TiFe2O5,spaceGroup:Cmcm,id:mp-24977} |
| RD_843650075425_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_843652331482_000 | computation | Reference Data From Materials Project: {formula:YH3,spaceGroup:P6_3/mmc,id:mp-24513} |
| RD_843664564678_000 | computation | Reference Data From Materials Project: {formula:Na5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-767937} |
| RD_843666342541_000 | computation | Reference Data From Materials Project: {formula:CaZnSi,spaceGroup:P6_3/mmc,id:mp-16266} |
| RD_843671028258_000 | computation | Reference Data From Materials Project: {formula:LaMnSbO,spaceGroup:P4/nmm,id:mp-18745} |
| RD_843676499574_000 | computation | Reference Data From Materials Project: {formula:BeSbAs2,spaceGroup:Fm-3m,id:mp-631578} |
| RD_843687040330_000 | computation | Reference Data From Materials Project: {formula:CsPbBr3,spaceGroup:Pm-3m,id:mp-600089} |
| RD_843696645853_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_502922857879_000 and ClusterEnergyAndForces_4atom_Si__TE_502922857879_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_843706501730_000 | computation | Reference Data From Materials Project: {formula:Ga2NiP3H8NO14,spaceGroup:C2/c,id:mp-510656} |
| RD_843710184054_000 | computation | NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c (AuBe5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_843721746034_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO4)2,spaceGroup:P2_12_12_1,id:mp-780490} |
| RD_843728342193_000 | computation | Reference Data From Materials Project: {formula:ZnO,spaceGroup:F-43m,id:mp-1986} |
| RD_843735864157_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3BrO12,spaceGroup:P-43n,id:mp-23147} |
| RD_843747480428_000 | computation | Reference Data From Materials Project: {formula:DyBi,spaceGroup:Fm-3m,id:mp-22907} |
| RD_843751434278_000 | computation | Reference Data From Materials Project: {formula:NaLu(Pd3O4)2,spaceGroup:Pm3,id:mp-6533} |
| RD_843757131949_000 | computation | Reference Data From Materials Project: {formula:Li2Nb4O11,spaceGroup:C2/m,id:mp-756168} |
| RD_843767049273_000 | computation | Reference Data From Materials Project: {formula:LuVO3,spaceGroup:Pbnm,id:mp-769783} |
| RD_843781934585_000 | computation | Reference Data From Materials Project: {formula:GdMg2Ni9,spaceGroup:R-3m,id:mp-567249} |
| RD_843813171909_000 | computation | Reference Data From Materials Project: {formula:Zn5(BRh2)4,spaceGroup:Cmmm,id:mp-569759} |
| RD_843815329319_000 | computation | Reference Data From Materials Project: {formula:K10Hf3Mo12PbO48,spaceGroup:R-3,id:mp-643797} |
| RD_843824911488_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-779870} |
| RD_843830029827_000 | computation | Reference Data From Materials Project: {formula:ThAl3Ni2,spaceGroup:P6/mmm,id:mp-30182} |
| RD_843837615610_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe3(CoO8)2,spaceGroup:Cm,id:mp-767680} |
| RD_843841291007_000 | computation | Reference Data From Materials Project: {formula:CdBiClO2,spaceGroup:P2_1/m,id:mp-550553} |
| RD_843865020591_000 | computation | Reference Data From Materials Project: {formula:MnFe3Ni2(PO4)6,spaceGroup:R3,id:mp-781284} |
| RD_843867603688_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:C2/m,id:mp-779913} |
| RD_843885458630_000 | computation | Reference Data From Materials Project: {formula:Rb3SbO3,spaceGroup:P2_1/c,id:mp-757084} |
| RD_843903069390_000 | computation | Reference Data From Materials Project: {formula:Na4Al4H10O13,spaceGroup:P-42_1m,id:mp-758693} |
| RD_843905422086_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnAg2(SeO)2,spaceGroup:Cmce,id:mp-622268} |
| RD_843922892554_000 | computation | Reference Data From Materials Project: {formula:Li8La4TiNb7O28,spaceGroup:Cm,id:mp-782001} |
| RD_843947522867_000 | computation | Reference Data From Materials Project: {formula:Sm2Cu(SeO3)4,spaceGroup:P2_1/c,id:mp-17874} |
| RD_843960114597_000 | computation | Reference Data From Materials Project: {formula:CrB2,spaceGroup:P6/mmm,id:mp-374} |
| RD_843982706702_000 | computation | Reference Data From Materials Project: {formula:YbAg,spaceGroup:Pm-3m,id:mp-2266} |
| RD_843993205820_000 | computation | Reference Data From Materials Project: {formula:Na3Sr3AlP4,spaceGroup:P6_3mc,id:mp-41095} |
| RD_843994496704_000 | computation | Reference Data From Materials Project: {formula:Li2Bi3P9O28,spaceGroup:P-1,id:mp-759696} |
| RD_844017546555_000 | computation | Reference Data From Materials Project: {formula:K3SbO3,spaceGroup:P2_13,id:mp-17250} |
| RD_844025940153_000 | computation | Reference Data From Materials Project: {formula:SrPt5,spaceGroup:P6/mmm,id:mp-570832} |
| RD_844046317300_000 | computation | Reference Data From Materials Project: {formula:LiNiPCO7,spaceGroup:P2_1,id:mp-25602} |
| RD_844046801986_000 | computation | Reference Data From Materials Project: {formula:BaP2(HO4)2,spaceGroup:Pccn,id:mp-707120} |
| RD_844058867120_000 | computation | Reference Data From Materials Project: {formula:Ba5Al5Pb,spaceGroup:P-6m2,id:mp-568809} |
| RD_844073515615_000 | computation | Reference Data From Materials Project: {formula:Nb5Si3,spaceGroup:I4/mcm,id:mp-567996} |
| RD_844092133406_000 | computation | Reference Data From Materials Project: {formula:TiCdO3,spaceGroup:Pbn2_1,id:mp-5052} |
| RD_844139161774_000 | computation | Reference Data From Materials Project: {formula:Lu2TiO5,spaceGroup:P1,id:mp-675284} |
| RD_844188648780_000 | computation | Reference Data From Materials Project: {formula:K2ZnH12(SO7)2,spaceGroup:P2_1/c,id:mp-604789} |
| RD_844209241931_000 | computation | Reference Data From Materials Project: {formula:Ba6ZrO8,spaceGroup:Fm-3m,id:mp-755556} |
| RD_844215201066_000 | computation | Reference Data From Materials Project: {formula:Na3YH6(CO4)3,spaceGroup:Pna2_1,id:mp-734150} |
| RD_844232372776_000 | computation | Reference Data From Materials Project: {formula:Bi2Se3,spaceGroup:R-3m,id:mp-541837} |
| RD_844251942267_000 | computation | Reference Data From Materials Project: {formula:SrTaNO2,spaceGroup:P2_1,id:mp-755488} |
| RD_844257580879_000 | computation | Reference Data From Materials Project: {formula:RbNiF3,spaceGroup:P6_3/mmc,id:mp-556488} |
| RD_844270390915_000 | computation | Reference Data From Materials Project: {formula:Sc6FeTe2,spaceGroup:P-62m,id:mp-10445} |
| RD_844328504907_000 | computation | Reference Data From Materials Project: {formula:PaBr3O,spaceGroup:C2/m,id:mp-540540} |
| RD_844329660748_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:Ia3,id:mp-2292} |
| RD_844343492615_000 | computation | Li in AFLOW crystal prototype A_cP4_213_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_844354076856_000 | computation | Reference Data From Materials Project: {formula:Cu4O3,spaceGroup:I4_1/amd,id:mp-1478} |
| RD_844370539359_000 | computation | Reference Data From Materials Project: {formula:DyH6C6Cl3(O3F2)3,spaceGroup:P2_1/c,id:mp-605302} |
| RD_844381391237_000 | computation | Reference Data From Materials Project: {formula:PrH2,spaceGroup:Fm-3m,id:mp-24095} |
| RD_844387520708_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P2_1/c,id:mp-777072} |
| RD_844405965598_000 | computation | Reference Data From Materials Project: {formula:RbSb2F7,spaceGroup:P2_1/c,id:mp-557260} |
| RD_844406594710_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_844415916796_000 | computation | Reference Data From Materials Project: {formula:Dy5In3,spaceGroup:I4/mcm,id:mp-568144} |
| RD_844416450125_000 | computation | Reference Data From Materials Project: {formula:YbTl2Cd,spaceGroup:Fm-3m,id:mp-866002} |
| RD_844431010665_000 | computation | Reference Data From Materials Project: {formula:K3Cu3As2,spaceGroup:R-3m,id:mp-14205} |
| RD_844449655194_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:C2/c,id:mp-31670} |
| RD_844482093092_000 | computation | Reference Data From Materials Project: {formula:Tb2Tl,spaceGroup:P6_3/mmc,id:mp-1704} |
| RD_844486589436_000 | computation | Reference Data From Materials Project: {formula:LaRh2,spaceGroup:Fd-3m,id:mp-1702} |
| RD_844494303622_000 | computation | Reference Data From Materials Project: {formula:In3Ni2,spaceGroup:P-3m1,id:mp-21385} |
| RD_844517704491_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_444153560531_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_444153560531_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_844523729535_000 | computation | Reference Data From Materials Project: {formula:KSeNO2,spaceGroup:P2_1/c,id:mp-553978} |
| RD_844536594037_000 | computation | Reference Data From Materials Project: {formula:SrCrPd2,spaceGroup:F-43m,id:mp-631494} |
| RD_844543014311_000 | computation | Reference Data From Materials Project: {formula:Nb3H12C4NCl9,spaceGroup:P-3m1,id:mp-569921} |
| RD_844553470558_000 | computation | Reference Data From Materials Project: {formula:CeMgCu2,spaceGroup:P6_3/mmc,id:mp-22237} |
| RD_844560917133_000 | computation | Reference Data From Materials Project: {formula:Li3MnP2,spaceGroup:P4_2/nmc,id:mp-676295} |
| RD_844569672649_000 | computation | Reference Data From Materials Project: {formula:La4Bi2O9,spaceGroup:P1,id:mp-753883} |
| RD_844578987422_000 | computation | Reference Data From Materials Project: {formula:ThP,spaceGroup:Fm-3m,id:mp-931} |
| RD_844589786895_000 | computation | Reference Data From Materials Project: {formula:V2CrFe3(PO4)6,spaceGroup:R3,id:mp-769627} |
| RD_844595555663_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_844606078520_000 | computation | Reference Data From Materials Project: {formula:Fe3Mo3N,spaceGroup:Fd-3m,id:mp-510619} |
| RD_844611044454_000 | computation | Reference Data From Materials Project: {formula:MoO3,spaceGroup:Pc,id:mp-715574} |
| RD_844617378572_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:Cc,id:mp-851059} |
| RD_844623753710_000 | computation | Reference Data From Materials Project: {formula:MgCO3,spaceGroup:C222_1,id:mp-546079} |
| RD_844624372410_000 | computation | ClRb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_844637873269_000 | computation | Reference Data From Materials Project: {formula:LiMn2NiO6,spaceGroup:P-1,id:mp-762633} |
| RD_844653040820_000 | computation | Reference Data From Materials Project: {formula:V3SiP5O19,spaceGroup:P6_3,id:mp-578800} |
| RD_844660529940_000 | computation | Reference Data From Materials Project: {formula:Li3Ni3(PO4)4,spaceGroup:C2/c,id:mp-540306} |
| RD_844679480997_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_844694609063_000 | computation | Reference Data From Materials Project: {formula:Tl2Pd,spaceGroup:I4/mcm,id:mp-570896} |
| RD_844703189495_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_844725041790_000 | computation | Reference Data From Materials Project: {formula:PrS2,spaceGroup:Pbnm,id:mp-17329} |
| RD_844740685268_000 | computation | Reference Data From Materials Project: {formula:CdSbAu,spaceGroup:F-43m,id:mp-16246} |
| RD_844741432935_000 | computation | Reference Data From Materials Project: {formula:La3InN,spaceGroup:Pm-3m,id:mp-20999} |
| RD_844746808094_000 | computation | Reference Data From Materials Project: {formula:Na2Ce2TiSi(CO6)2,spaceGroup:P-1,id:mp-558297} |
| RD_844777505272_000 | computation | Reference Data From Materials Project: {formula:Li6Mn3(PO4)4,spaceGroup:P1,id:mp-781126} |
| RD_844851027934_000 | computation | Reference Data From Materials Project: {formula:CrSbF10,spaceGroup:P2_1/c,id:mp-566402} |
| RD_844869565386_000 | computation | Reference Data From Materials Project: {formula:LiTaW2,spaceGroup:Fm-3m,id:mp-631330} |
| RD_844888251904_000 | computation | Reference Data From Materials Project: {formula:Li3V(PO4)2,spaceGroup:C2/c,id:mp-761380} |
| RD_844890470911_000 | computation | Reference Data From Materials Project: {formula:Li2MnV4FeO12,spaceGroup:C2,id:mp-776234} |
| RD_844912860126_000 | computation | Reference Data From Materials Project: {formula:U6Cu2S13,spaceGroup:C2/c,id:mp-28356} |
| RD_844916383292_000 | computation | Reference Data From Materials Project: {formula:Mn7SiO12,spaceGroup:I4_1/acd,id:mp-580307} |
| RD_844919008989_000 | computation | Reference Data From Materials Project: {formula:KSiHO3,spaceGroup:Cmce,id:mp-707195} |
| RD_844920745703_000 | computation | Reference Data From Materials Project: {formula:Na2CrFeF7,spaceGroup:C2/c,id:mp-699648} |
| RD_844929542502_000 | computation | AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b (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_844943471855_000 | computation | Reference Data From Materials Project: {formula:IrPb,spaceGroup:P6_3/mmc,id:mp-510198} |
| RD_844945884771_000 | computation | Reference Data From Materials Project: {formula:K2ZrCdH16(CO3)8,spaceGroup:I-4,id:mp-698292} |
| RD_844957579843_000 | computation | Reference Data From Materials Project: {formula:Li2VO2,spaceGroup:P-3m1,id:mp-774411} |
| RD_844958120700_000 | computation | Reference Data From Materials Project: {formula:Ba10Mg3ZrTa6O30,spaceGroup:R-3m,id:mp-686330} |
| RD_844971049835_000 | computation | Reference Data From Materials Project: {formula:K3AgC4(SN)4,spaceGroup:P2_1/c,id:mp-557393} |
| RD_845006814838_000 | computation | Reference Data From Materials Project: {formula:As3Ir,spaceGroup:Im3,id:mp-540912} |
| RD_845021420042_000 | computation | Reference Data From Materials Project: {formula:NaTeH12(CO)3,spaceGroup:P-31c,id:mp-558463} |
| RD_845049860583_000 | computation | Reference Data From Materials Project: {formula:NaPF3,spaceGroup:P1,id:mp-35683} |
| RD_845063128874_000 | computation | Reference Data From Materials Project: {formula:Lu(PO3)3,spaceGroup:Cc,id:mp-557040} |
| RD_845069230515_000 | computation | FeP in AFLOW crystal prototype A2B_oC18_38_abde_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_845070258477_000 | computation | Reference Data From Materials Project: {formula:GdScO3,spaceGroup:Pbnm,id:mp-5690} |
| RD_845082743839_000 | computation | Reference Data From Materials Project: {formula:Ti5Fe7O18,spaceGroup:P1,id:mp-761431} |
| RD_845099576662_000 | computation | Reference Data From Materials Project: {formula:Er2(SO4)3,spaceGroup:Pbna,id:mp-9841} |
| RD_845100567135_000 | computation | Reference Data From Materials Project: {formula:BaI2,spaceGroup:P-62m,id:mp-568536} |
| RD_845110099107_000 | computation | Ca in AFLOW crystal prototype A_cI2_229_a (Body-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': 0} |
| RD_845112684797_000 | computation | Reference Data From Materials Project: {formula:K,spaceGroup:Fm-3m,id:mp-10157} |
| RD_845123877314_000 | computation | Reference Data From Materials Project: {formula:EuSi,spaceGroup:Cmcm,id:mp-21279} |
| RD_845128985909_000 | computation | Reference Data From Materials Project: {formula:K3Sc(MoO4)3,spaceGroup:Pbc2_1,id:mp-672176} |
| RD_845132836737_000 | computation | Reference Data From Materials Project: {formula:ZnBi2B2O7,spaceGroup:P2cb,id:mp-555880} |
| RD_845135135117_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-761945} |
| RD_845154319398_000 | computation | Reference Data From Materials Project: {formula:Er17(TeRu2)3,spaceGroup:P-1,id:mp-645701} |
| RD_845165919216_000 | computation | Reference Data From Materials Project: {formula:LiMn3(PO4)3,spaceGroup:C2/c,id:mp-771361} |
| RD_845194469442_000 | computation | Reference Data From Materials Project: {formula:CsErTa6Cl18,spaceGroup:P-31c,id:mp-568606} |
| RD_845228744632_000 | computation | Reference Data From Materials Project: {formula:H12C5N2O,spaceGroup:Pnm2_1,id:mp-554659} |
| RD_845250346504_000 | computation | Reference Data From Materials Project: {formula:HfInCu2,spaceGroup:Fm-3m,id:mp-600125} |
| RD_845263083277_000 | computation | Reference Data From Materials Project: {formula:Ho3Sb5O12,spaceGroup:I-43m,id:mp-771762} |
| RD_845267793289_000 | computation | Reference Data From Materials Project: {formula:CeNiSnH2,spaceGroup:P6_3/mmc,id:mp-542856} |
| RD_845280346962_000 | computation | Reference Data From Materials Project: {formula:Te(HO)6,spaceGroup:F2mm,id:mp-625941} |
| RD_845284745100_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_845295727917_000 | computation | Reference Data From Materials Project: {formula:MnBi,spaceGroup:P6_3/mmc,id:mp-568382} |
| RD_845303968496_000 | computation | Reference Data From Materials Project: {formula:KNb(PO4)2,spaceGroup:P2_1/c,id:mp-17377} |
| RD_845306886899_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_845313786311_000 | computation | Reference Data From Materials Project: {formula:KAu2,spaceGroup:P6_3/mmc,id:mp-30401} |
| RD_845315034356_000 | computation | OSi in AFLOW crystal prototype A2B_cI72_211_hi_i (SiO2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_845319050547_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2S3,spaceGroup:C2/c,id:mp-774762} |
| RD_845320383851_000 | computation | Reference Data From Materials Project: {formula:Sm2B4O9,spaceGroup:P-1,id:mp-768280} |
| RD_845328663149_000 | computation | Reference Data From Materials Project: {formula:H8S5N2,spaceGroup:P2_1/c,id:mp-28143} |
| RD_845341400842_000 | computation | Reference Data From Materials Project: {formula:Sc2GeO5,spaceGroup:C2/c,id:mp-27576} |
| RD_845353285262_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_845356519690_000 | computation | Reference Data From Materials Project: {formula:FePd3,spaceGroup:Pm-3m,id:mp-21845} |
| RD_845383670523_000 | computation | Reference Data From Materials Project: {formula:CeAgAu2,spaceGroup:Fm-3m,id:mp-865862} |
| RD_845387555609_000 | computation | Reference Data From Materials Project: {formula:MnBiO3,spaceGroup:P2_1/c,id:mp-643056} |
| RD_845416681853_000 | computation | Reference Data From Materials Project: {formula:Ba7MnFe6F34,spaceGroup:C2/m,id:mp-556644} |
| RD_845419022483_000 | computation | Reference Data From Materials Project: {formula:Mg(HO)2,spaceGroup:C2,id:mp-626143} |
| RD_845422531804_000 | computation | Reference Data From Materials Project: {formula:Li6Fe5NiO12,spaceGroup:C2/m,id:mp-765833} |
| RD_845423076142_000 | computation | Reference Data From Materials Project: {formula:Li8VCo3(PO4)6,spaceGroup:R3,id:mp-765421} |
| RD_845434049487_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_845435060717_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P2_1,id:mp-26341} |
| RD_845468125782_000 | computation | Reference Data From Materials Project: {formula:Sn4Ir,spaceGroup:I4_1/acd,id:mp-31277} |
| RD_845471715271_000 | computation | Reference Data From Materials Project: {formula:Cu6OF11,spaceGroup:P1,id:mp-760939} |
| RD_845473485771_000 | computation | Reference Data From Materials Project: {formula:SnH8(NF3)2,spaceGroup:P-3m1,id:mp-24113} |
| RD_845483047408_000 | computation | Reference Data From Materials Project: {formula:Cs(CO)2,spaceGroup:C2/m,id:mp-545487} |
| RD_845491681169_000 | computation | Reference Data From Materials Project: {formula:CuSe,spaceGroup:P6_3/mmc,id:mp-582060} |
| RD_845518555548_000 | computation | Reference Data From Materials Project: {formula:Mg2PHO5,spaceGroup:P31m,id:mp-707398} |
| RD_845529631024_000 | computation | Reference Data From Materials Project: {formula:KV4P7O24,spaceGroup:P-1,id:mp-566982} |
| RD_845532844120_000 | computation | Reference Data From Materials Project: {formula:Lu(Al2Fe)4,spaceGroup:I4/mmm,id:mp-11037} |
| RD_845537246313_000 | computation | Reference Data From Materials Project: {formula:Li3Sb3P8O29,spaceGroup:Cc,id:mp-779525} |
| RD_845545192170_000 | computation | Reference Data From Materials Project: {formula:ThNi2,spaceGroup:P6/mmm,id:mp-220} |
| RD_845565992719_000 | computation | Reference Data From Materials Project: {formula:Ba2SnSe5,spaceGroup:P2_12_12_1,id:mp-31307} |
| RD_845576151050_000 | computation | Reference Data From Materials Project: {formula:Hf2Fe,spaceGroup:Fd-3m,id:mp-2754} |
| RD_845582800984_000 | computation | Reference Data From Materials Project: {formula:KHSeO4,spaceGroup:Pbca,id:mp-707536} |
| RD_845591036494_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:R-3m,id:mp-714874} |
| RD_845625238282_000 | computation | Reference Data From Materials Project: {formula:Yb2C3,spaceGroup:I-43d,id:mp-9546} |
| RD_845627793807_000 | computation | Reference Data From Materials Project: {formula:NaTiPCO7,spaceGroup:P2_1,id:mp-767556} |
| RD_845633865629_000 | computation | CdTe 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_845638910344_000 | computation | Reference Data From Materials Project: {formula:La3Ni2B2N3,spaceGroup:I4/mmm,id:mp-6114} |
| RD_845649631003_000 | computation | Reference Data From Materials Project: {formula:Li2CuSn,spaceGroup:F-43m,id:mp-30591} |
| RD_845653837345_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:P4/mbm,id:mp-4419} |
| RD_845654179177_000 | computation | Reference Data From Materials Project: {formula:Ca3AsN,spaceGroup:Pnam,id:mp-4192} |
| RD_845663915186_000 | computation | Reference Data From Materials Project: {formula:U4Ga20Ni11,spaceGroup:C2/m,id:mp-680664} |
| RD_845664560196_000 | computation | Reference Data From Materials Project: {formula:Cu4H3C2N5,spaceGroup:P6_3mc,id:mp-601817} |
| RD_845668546649_000 | computation | Reference Data From Materials Project: {formula:Li13Mn17O40,spaceGroup:C2/m,id:mp-765167} |
| RD_845709741890_000 | computation | Reference Data From Materials Project: {formula:Ba3(BN2)2,spaceGroup:P2_12_12_1,id:mp-30905} |
| RD_845711863162_000 | computation | Reference Data From Materials Project: {formula:Li2AgF4,spaceGroup:P4/ncc,id:mp-762244} |
| RD_845742693176_000 | computation | Reference Data From Materials Project: {formula:Gd2(MoO4)3,spaceGroup:Pba2,id:mp-554558} |
| RD_845754061846_000 | computation | Reference Data From Materials Project: {formula:NbNiTe5,spaceGroup:Cmcm,id:mp-8999} |
| RD_845754482972_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_845777007386_000 | computation | Reference Data From Materials Project: {formula:Ce2Zn2Ni5,spaceGroup:R-3m,id:mp-17587} |
| RD_845781241439_000 | computation | Reference Data From Materials Project: {formula:Be2BHO4,spaceGroup:Pbca,id:mp-23883} |
| RD_845797023330_000 | computation | OSi 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': 0} |
| RD_845823268650_000 | computation | Reference Data From Materials Project: {formula:CuS4(N2Cl)2,spaceGroup:Pmcn,id:mp-653586} |
| RD_845835208918_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pb2_1a,id:mp-762042} |
| RD_845837927278_000 | computation | Reference Data From Materials Project: {formula:NdI2,spaceGroup:I4/mmm,id:mp-28753} |
| RD_845842035700_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_845855708555_000 | computation | Reference Data From Materials Project: {formula:ScAl3,spaceGroup:Pm-3m,id:mp-2121} |
| RD_845883067920_000 | computation | Reference Data From Materials Project: {formula:V6O5F8,spaceGroup:P2_1/c,id:mp-763865} |
| RD_845886962123_000 | computation | FeSi in AFLOW crystal prototype AB_cP8_198_a_a (FeSi). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_845893862911_000 | computation | Reference Data From Materials Project: {formula:P4SeO6,spaceGroup:P2_1/c,id:mp-29020} |
| RD_845907828629_000 | computation | Reference Data From Materials Project: {formula:Sm2V2O7,spaceGroup:Fd-3m,id:mp-850357} |
| RD_845922397459_000 | computation | Reference Data From Materials Project: {formula:NdInCu2,spaceGroup:Fm-3m,id:mp-21360} |
| RD_845949821795_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P1,id:mp-850070} |
| RD_845959517405_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:P1,id:mp-764087} |
| RD_845960712431_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)2,spaceGroup:P2_1,id:mp-767232} |
| RD_845963408446_000 | computation | Reference Data From Materials Project: {formula:Ti6Sn5,spaceGroup:P6_3/mmc,id:mp-20382} |
| RD_845972671606_000 | computation | Reference Data From Materials Project: {formula:YSn3,spaceGroup:Pm-3m,id:mp-11571} |
| RD_845994472459_000 | computation | Reference Data From Materials Project: {formula:TeRh,spaceGroup:P6_3/mmc,id:mp-1628} |
| RD_845999862519_000 | computation | Reference Data From Materials Project: {formula:MoCl4O,spaceGroup:P-1,id:mp-505000} |
| RD_846024454569_000 | computation | Co in AFLOW crystal prototype A_tP28_136_f2ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_846025028511_000 | computation | Ag 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_846048400111_000 | computation | Reference Data From Materials Project: {formula:V2CoO6,spaceGroup:P1,id:mp-778411} |
| RD_846048838258_000 | computation | Reference Data From Materials Project: {formula:ZrFeTe,spaceGroup:F-43m,id:mp-961649} |
| RD_846054734415_000 | computation | Reference Data From Materials Project: {formula:LiP3PbO9,spaceGroup:P-1,id:mp-559627} |
| RD_846075030957_000 | computation | Reference Data From Materials Project: {formula:BaCu,spaceGroup:P6_3/mmc,id:mp-30428} |
| RD_846077735639_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:Fm-3m,id:mp-2746} |
| RD_846084771142_000 | computation | Reference Data From Materials Project: {formula:HgPt,spaceGroup:P4/mmm,id:mp-623} |
| RD_846099117521_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_846102966968_000 | computation | Reference Data From Materials Project: {formula:Li5(CoO2)4,spaceGroup:P6_3mc,id:mp-780140} |
| RD_846136413038_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3SbO8,spaceGroup:P4_332,id:mp-776741} |
| RD_846138222625_000 | computation | Reference Data From Materials Project: {formula:V6Ga5,spaceGroup:P6_3/mmc,id:mp-571557} |
| RD_846145557712_000 | computation | Reference Data From Materials Project: {formula:Na3SnAsCO7,spaceGroup:P2_1/m,id:mp-770646} |
| RD_846147912092_000 | computation | Reference Data From Materials Project: {formula:Bi2Rh2O7,spaceGroup:Fd-3m,id:mp-555225} |
| RD_846160379642_000 | computation | Reference Data From Materials Project: {formula:PmSn3,spaceGroup:Pm-3m,id:mp-862960} |
| RD_846198360203_000 | computation | Mo in AFLOW crystal prototype A_cI2_229_a (Body-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_846202025610_000 | computation | Reference Data From Materials Project: {formula:Rb2PdF6,spaceGroup:Fm-3m,id:mp-14088} |
| RD_846213057009_000 | computation | Reference Data From Materials Project: {formula:LiTi6O12,spaceGroup:P2_1,id:mp-759560} |
| RD_846215631113_000 | computation | Reference Data From Materials Project: {formula:LiMn2(P2O7)2,spaceGroup:P1,id:mp-850432} |
| RD_846231714763_000 | computation | Reference Data From Materials Project: {formula:Li4MnNi3(PO4)4,spaceGroup:Pm,id:mp-767260} |
| RD_846240538280_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:P6_3/mmc,id:mp-866833} |
| RD_846262557055_000 | computation | Reference Data From Materials Project: {formula:NaTl2RhF6,spaceGroup:Fm-3m,id:mp-14037} |
| RD_846267062735_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P6_3/mmc,id:mp-570150} |
| RD_846283460159_000 | computation | OSi 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': 0} |
| RD_846298808771_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P23,id:mp-560836} |
| RD_846306471135_000 | computation | Reference Data From Materials Project: {formula:Li17Ni11O28,spaceGroup:P-1,id:mp-767977} |
| RD_846307319270_000 | computation | Reference Data From Materials Project: {formula:KCSN,spaceGroup:Pmca,id:mp-601401} |
| RD_846320053310_000 | computation | Reference Data From Materials Project: {formula:Ca2TiSiO6,spaceGroup:Fm-3m,id:mp-9413} |
| RD_846334252134_000 | computation | Reference Data From Materials Project: {formula:LaPS4,spaceGroup:I4_1/acd,id:mp-560571} |
| RD_846356557150_000 | computation | OTi in AFLOW crystal prototype AB3_hP16_163_ac_i (metal-oxide; O1Ti3, ICSD #20041). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_846359711494_000 | computation | Reference Data From Materials Project: {formula:WC,spaceGroup:P-6m2,id:mp-1894} |
| RD_846366275607_000 | computation | Reference Data From Materials Project: {formula:Ba2YB2ClO6,spaceGroup:P2_1/m,id:mp-866310} |
| RD_846379686901_000 | computation | Reference Data From Materials Project: {formula:Nb2Se3,spaceGroup:P2_1/m,id:mp-2330} |
| RD_846396302019_000 | computation | Reference Data From Materials Project: {formula:TmHO2,spaceGroup:P2_1/c,id:mp-768422} |
| RD_846405498743_000 | computation | Reference Data From Materials Project: {formula:MnSbRh,spaceGroup:F-43m,id:mp-568891} |
| RD_846407504276_000 | computation | Reference Data From Materials Project: {formula:Li6Ti2O7,spaceGroup:P4_2nm,id:mp-770399} |
| RD_846423603718_000 | computation | Reference Data From Materials Project: {formula:LiPrTl2,spaceGroup:Fm-3m,id:mp-865709} |
| RD_846432782828_000 | computation | Reference Data From Materials Project: {formula:Gd(LuS2)3,spaceGroup:P2_1/m,id:mp-22563} |
| RD_846434594344_000 | computation | Reference Data From Materials Project: {formula:Ca3CrN3,spaceGroup:Ccmm,id:mp-8670} |
| RD_846435808966_000 | computation | Reference Data From Materials Project: {formula:NdPb3,spaceGroup:Pm-3m,id:mp-20601} |
| RD_846479331085_000 | computation | Reference Data From Materials Project: {formula:Mg2BP3(H3O7)2,spaceGroup:P2_12_12_1,id:mp-553891} |
| RD_846487045350_000 | computation | Reference Data From Materials Project: {formula:RbTeAu,spaceGroup:Pmmb,id:mp-9008} |
| RD_846487407436_000 | computation | Reference Data From Materials Project: {formula:Li3V3CrO8,spaceGroup:Cm,id:mp-765682} |
| RD_846517423165_000 | computation | Reference Data From Materials Project: {formula:Sr4I6O,spaceGroup:P6_3mc,id:mp-29910} |
| RD_846524218506_000 | computation | Reference Data From Materials Project: {formula:Sm2Ge2O7,spaceGroup:P4_12_12,id:mp-772840} |
| RD_846573066801_000 | computation | Reference Data From Materials Project: {formula:DyAl7Au3,spaceGroup:R-3c,id:mp-16623} |
| RD_846575280225_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_846596118143_000 | computation | Reference Data From Materials Project: {formula:Ca(CdSb)2,spaceGroup:P-3m1,id:mp-7430} |
| RD_846612360403_000 | computation | Reference Data From Materials Project: {formula:PbO,spaceGroup:Pmab,id:mp-20878} |
| RD_846637399560_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(Si2O5)3,spaceGroup:P2_1,id:mp-766984} |
| RD_846638815493_000 | computation | Reference Data From Materials Project: {formula:V4(AgO4)3,spaceGroup:P1,id:mp-763617} |
| RD_846644127456_000 | computation | Reference Data From Materials Project: {formula:Sc2Pt2O7,spaceGroup:Fd-3m,id:mp-778152} |
| RD_846663059097_000 | computation | Reference Data From Materials Project: {formula:YbCuGe,spaceGroup:F-43m,id:mp-13306} |
| RD_846666064949_000 | computation | SZn in AFLOW crystal prototype AB_hP36_156_6a6b6c_6a6b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_846743059556_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:P4/nmm,id:mp-23074} |
| RD_846746845864_000 | computation | Reference Data From Materials Project: {formula:LiMn5O3F5,spaceGroup:R3m,id:mp-765441} |
| RD_846773920678_000 | computation | Reference Data From Materials Project: {formula:K4Sr2SnAs4,spaceGroup:P6_3cm,id:mp-570311} |
| RD_846785419866_000 | computation | Reference Data From Materials Project: {formula:TiAs,spaceGroup:P6_3/mmc,id:mp-1822} |
| RD_846796669961_000 | computation | Reference Data From Materials Project: {formula:EuB2Rh3,spaceGroup:P6/mmm,id:mp-21127} |
| RD_846798409701_000 | computation | Reference Data From Materials Project: {formula:NdAl2,spaceGroup:Fd-3m,id:mp-400} |
| RD_846805017751_000 | computation | Reference Data From Materials Project: {formula:HfSiPt,spaceGroup:F-43m,id:mp-961670} |
| RD_846820525522_000 | computation | Reference Data From Materials Project: {formula:B3H12CN4O,spaceGroup:P-1,id:mp-699467} |
| RD_846827009367_000 | computation | Reference Data From Materials Project: {formula:Ga2BSb,spaceGroup:Fm-3m,id:mp-631553} |
| RD_846849305283_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3(SiO4)3,spaceGroup:P1,id:mp-778793} |
| RD_846873095441_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:P6_3/mmc,id:mp-754333} |
| RD_846880500791_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PS4)3,spaceGroup:P2_1/c,id:mp-778530} |
| RD_846882519832_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl3Si3CO15,spaceGroup:P6_3,id:mp-705635} |
| RD_846886731254_000 | computation | Reference Data From Materials Project: {formula:Li2VCr3O8,spaceGroup:P6_3mc,id:mp-772377} |
| RD_846908074777_000 | computation | Reference Data From Materials Project: {formula:Pm2MgTl,spaceGroup:Fm-3m,id:mp-863704} |
| RD_846913267051_000 | computation | AuCu in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_846946782824_000 | computation | AlAu in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_846955075136_000 | computation | Reference Data From Materials Project: {formula:SbOF,spaceGroup:Pna2_1,id:mp-753539} |
| RD_846976127034_000 | computation | Reference Data From Materials Project: {formula:NbF3,spaceGroup:Pm-3m,id:mp-1795} |
| RD_846983888352_000 | computation | Reference Data From Materials Project: {formula:CoH32C8S4(NO5)2,spaceGroup:P2_1/c,id:mp-600523} |
| RD_846988016404_000 | computation | Reference Data From Materials Project: {formula:BaCuSb,spaceGroup:P6_3/mmc,id:mp-11700} |
| RD_846988391632_000 | computation | Reference Data From Materials Project: {formula:LiCr2(PO4)2,spaceGroup:P2_1/c,id:mp-769420} |
| RD_846997271918_000 | computation | Reference Data From Materials Project: {formula:LaVO3,spaceGroup:Pbnm,id:mp-19350} |
| RD_847030554404_000 | computation | Reference Data From Materials Project: {formula:ErIn5Co,spaceGroup:P4/mmm,id:mp-12872} |
| RD_847034718992_000 | computation | Reference Data From Materials Project: {formula:K2PtCl4,spaceGroup:P4/mmm,id:mp-22934} |
| RD_847050521602_000 | computation | P 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_847052761991_000 | computation | Reference Data From Materials Project: {formula:YAu,spaceGroup:Pm-3m,id:mp-11261} |
| RD_847057510553_000 | computation | Reference Data From Materials Project: {formula:Li2PbAu,spaceGroup:F-43m,id:mp-30403} |
| RD_847060472230_000 | computation | Reference Data From Materials Project: {formula:CeSi3N5,spaceGroup:P2_12_12_1,id:mp-29466} |
| RD_847062314029_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Ia3,id:mp-776475} |
| RD_847129887363_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_105205007411_000 and ClusterEnergyAndForces_3atom_Si__TE_105205007411_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_847134846488_000 | computation | Reference Data From Materials Project: {formula:Ba2Si,spaceGroup:Pmnb,id:mp-9905} |
| RD_847205756982_000 | computation | Reference Data From Materials Project: {formula:Ce5Rh4,spaceGroup:Pnam,id:mp-680602} |
| RD_847226103913_000 | computation | Reference Data From Materials Project: {formula:ZrNCl,spaceGroup:P-3m1,id:mp-632657} |
| RD_847245562091_000 | computation | Reference Data From Materials Project: {formula:Mn3V(PO4)6,spaceGroup:R3,id:mp-775468} |
| RD_847245988918_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:R-3m,id:mp-567724} |
| RD_847257922808_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:P2_1/c,id:mp-768734} |
| RD_847269035717_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_847271088169_000 | computation | Reference Data From Materials Project: {formula:CsNdZnTe3,spaceGroup:Cmcm,id:mp-12342} |
| RD_847274669772_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_847274886258_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-556576} |
| RD_847283009887_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-777473} |
| RD_847285870888_000 | computation | Reference Data From Materials Project: {formula:Rb2S,spaceGroup:Fm-3m,id:mp-8041} |
| RD_847313453458_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_c_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_847328159869_000 | computation | Reference Data From Materials Project: {formula:Li31Zr2Sb13,spaceGroup:R3m,id:mp-35091} |
| RD_847328798860_000 | computation | Reference Data From Materials Project: {formula:Sc2In,spaceGroup:P6_3/mmc,id:mp-31348} |
| RD_847330971157_000 | computation | Reference Data From Materials Project: {formula:LiB13C2,spaceGroup:Imcm,id:mp-655591} |
| RD_847331008116_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-557024} |
| RD_847343541463_000 | computation | Reference Data From Materials Project: {formula:Bi4O5F2,spaceGroup:Pnma,id:mp-759848} |
| RD_847346862372_000 | computation | Reference Data From Materials Project: {formula:Si6Cl10O7,spaceGroup:P2_1/m,id:mp-542214} |
| RD_847350866716_000 | computation | Reference Data From Materials Project: {formula:Li2Si4NiO10,spaceGroup:P-1,id:mp-770701} |
| RD_847365412056_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_847386921469_000 | computation | BrRb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_847417426489_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P2/c,id:mp-764008} |
| RD_847423656637_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:C2me,id:mp-675254} |
| RD_847428153983_000 | computation | Reference Data From Materials Project: {formula:TaClF8,spaceGroup:Pccb,id:mp-28185} |
| RD_847447403458_000 | computation | Reference Data From Materials Project: {formula:Cr3CuO8,spaceGroup:C2/m,id:mp-561826} |
| RD_847469907515_000 | computation | Reference Data From Materials Project: {formula:Pt(OF3)2,spaceGroup:Ia3,id:mp-541474} |
| RD_847484618870_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P1,id:mp-779211} |
| RD_847484728496_000 | computation | Reference Data From Materials Project: {formula:NaPt3O4,spaceGroup:Pm-3n,id:mp-20285} |
| RD_847486351260_000 | computation | Reference Data From Materials Project: {formula:MgGeO3,spaceGroup:R-3,id:mp-3759} |
| RD_847491485689_000 | computation | Reference Data From Materials Project: {formula:Zr5Al3,spaceGroup:I4/mcm,id:mp-16724} |
| RD_847512343252_000 | computation | Reference Data From Materials Project: {formula:K3Sb5O14,spaceGroup:Pc2a,id:mp-557989} |
| RD_847513236809_000 | computation | Reference Data From Materials Project: {formula:K4MnCl6,spaceGroup:Im-3m,id:mp-27901} |
| RD_847549925260_000 | computation | Reference Data From Materials Project: {formula:Li13Ni9O22,spaceGroup:P-1,id:mp-769473} |
| RD_847550394850_000 | computation | Reference Data From Materials Project: {formula:As2Ru,spaceGroup:Pmnn,id:mp-766} |
| RD_847563087931_000 | computation | Reference Data From Materials Project: {formula:CdNi,spaceGroup:Fd-3m,id:mp-11310} |
| RD_847573924052_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P-1,id:mp-767787} |
| RD_847584536630_000 | computation | Reference Data From Materials Project: {formula:HfTe5,spaceGroup:Cmcm,id:mp-1168} |
| RD_847589321459_000 | computation | Reference Data From Materials Project: {formula:EuCaIn2,spaceGroup:Fm-3m,id:mp-865553} |
| RD_847600907335_000 | computation | Reference Data From Materials Project: {formula:Na3B(PO4)2,spaceGroup:C2/c,id:mp-559783} |
| RD_847608138199_000 | computation | Reference Data From Materials Project: {formula:InSiTe3,spaceGroup:P-31m,id:mp-567931} |
| RD_847611184188_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-776246} |
| RD_847614245505_000 | computation | Reference Data From Materials Project: {formula:NaTiPO5,spaceGroup:Pnma,id:mp-760927} |
| RD_847623565320_000 | computation | Reference Data From Materials Project: {formula:Ce3Al,spaceGroup:Pm-3m,id:mp-2413} |
| RD_847625700548_000 | computation | Reference Data From Materials Project: {formula:Pd4Se,spaceGroup:P-42_1c,id:mp-7818} |
| RD_847645978906_000 | computation | Reference Data From Materials Project: {formula:DyCuAs2,spaceGroup:P4/nmm,id:mp-10992} |
| RD_847650200706_000 | computation | Reference Data From Materials Project: {formula:YN,spaceGroup:F-43m,id:mp-13099} |
| RD_847652787137_000 | computation | Reference Data From Materials Project: {formula:Ba3NaBiO6,spaceGroup:R-3c,id:mp-556316} |
| RD_847660478980_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Imma,id:mp-767362} |
| RD_847667148475_000 | computation | Reference Data From Materials Project: {formula:NaMgSO4F,spaceGroup:C2/c,id:mp-864766} |
| RD_847667777958_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2(HO)12,spaceGroup:Ia-3d,id:mp-23882} |
| RD_847694807401_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2Mn3O10,spaceGroup:P-1,id:mp-762872} |
| RD_847709425056_000 | computation | Reference Data From Materials Project: {formula:LaMgNi4,spaceGroup:F-43m,id:mp-3289} |
| RD_847758858486_000 | computation | Reference Data From Materials Project: {formula:Ca10Ta3Ti4Al3(SiO5)10,spaceGroup:P-1,id:mp-534838} |
| RD_847762375072_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(SiO3)2,spaceGroup:Pm2_1n,id:mp-763718} |
| RD_847774786148_000 | computation | Reference Data From Materials Project: {formula:KNaLaTaO5,spaceGroup:P4/nmm,id:mp-861868} |
| RD_847791123920_000 | computation | Reference Data From Materials Project: {formula:P4Ru,spaceGroup:P-1,id:mp-27173} |
| RD_847805135841_000 | computation | Reference Data From Materials Project: {formula:SbPt,spaceGroup:P6_3/mmc,id:mp-2845} |
| RD_847810664940_000 | computation | Reference Data From Materials Project: {formula:Dy4CdRh,spaceGroup:F-43m,id:mp-570768} |
| RD_847824188842_000 | computation | Reference Data From Materials Project: {formula:Cu5As2,spaceGroup:Imcb,id:mp-504746} |
| RD_847837926003_000 | computation | Reference Data From Materials Project: {formula:Yb3Ca5Ti5Mn3O24,spaceGroup:P1,id:mp-698722} |
| RD_847867033055_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2CoO6,spaceGroup:C2/m,id:mp-762918} |
| RD_847869471252_000 | computation | Reference Data From Materials Project: {formula:TbLiAu2,spaceGroup:Fm-3m,id:mp-864824} |
| RD_847879635096_000 | computation | Reference Data From Materials Project: {formula:NiPS3,spaceGroup:C2/m,id:mp-676040} |
| RD_847886499032_000 | computation | Reference Data From Materials Project: {formula:Cd(InSe2)2,spaceGroup:I-4,id:mp-22304} |
| RD_847890270118_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556716} |
| RD_847910471010_000 | computation | Reference Data From Materials Project: {formula:HoB2,spaceGroup:P6/mmm,id:mp-2267} |
| RD_847930867020_000 | computation | AlN 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_847935301493_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)3,spaceGroup:Pbcm,id:mp-759767} |
| RD_847969298554_000 | computation | Reference Data From Materials Project: {formula:ZrSeO,spaceGroup:P2_13,id:mp-756361} |
| RD_847970436581_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_847972708246_000 | computation | Reference Data From Materials Project: {formula:Sn5W8O23,spaceGroup:P6_3/m,id:mp-559480} |
| RD_847980417609_000 | computation | Reference Data From Materials Project: {formula:SrNiO2,spaceGroup:Ccmm,id:mp-19190} |
| RD_848001534687_000 | computation | Reference Data From Materials Project: {formula:TbBaO3,spaceGroup:Pm-3m,id:mp-2929} |
| RD_848014603382_000 | computation | Reference Data From Materials Project: {formula:Mn2CrNi3(PO4)6,spaceGroup:R3,id:mp-764646} |
| RD_848020330611_000 | computation | Reference Data From Materials Project: {formula:Li4V2OF7,spaceGroup:P1,id:mp-765046} |
| RD_848046777353_000 | computation | Reference Data From Materials Project: {formula:MnGeRu2,spaceGroup:Fm-3m,id:mp-864936} |
| RD_848062225925_000 | computation | Reference Data From Materials Project: {formula:ScH2,spaceGroup:Fm-3m,id:mp-24237} |
| RD_848079957851_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe3Ge,spaceGroup:P6_3/mmc,id:mp-21040} |
| RD_848096631388_000 | computation | Reference Data From Materials Project: {formula:ZrNiSn,spaceGroup:F-43m,id:mp-568470} |
| RD_848098149606_000 | computation | Reference Data From Materials Project: {formula:BaCo2Si2O7,spaceGroup:C2/c,id:mp-19203} |
| RD_848125896141_000 | computation | Reference Data From Materials Project: {formula:Li7Mn(O2F)2,spaceGroup:P1,id:mp-767185} |
| RD_848136430523_000 | computation | Reference Data From Materials Project: {formula:CaPrO3,spaceGroup:Pbnm,id:mp-756708} |
| RD_848149984029_000 | computation | Reference Data From Materials Project: {formula:NaFe2O3,spaceGroup:C2/m,id:mp-697858} |
| RD_848160035097_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:Pm-3n,id:mp-949029} |
| RD_848168715491_000 | computation | Reference Data From Materials Project: {formula:NdRh2,spaceGroup:Fd-3m,id:mp-2290} |
| RD_848186571281_000 | computation | Reference Data From Materials Project: {formula:KAuCl4,spaceGroup:Pc,id:mp-27181} |
| RD_848198414064_000 | computation | Reference Data From Materials Project: {formula:Ta3Sb,spaceGroup:Pm-3n,id:mp-541} |
| RD_848204983571_000 | computation | Reference Data From Materials Project: {formula:Li2CoSnO4,spaceGroup:I-4m2,id:mp-776996} |
| RD_848206485915_000 | computation | Reference Data From Materials Project: {formula:TmPt3,spaceGroup:Pm-3m,id:mp-2351} |
| RD_848211028301_000 | computation | Reference Data From Materials Project: {formula:K2LiAlF6,spaceGroup:P6/mmm,id:mp-722903} |
| RD_848220146383_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-863861} |
| RD_848230234418_000 | computation | Reference Data From Materials Project: {formula:Be2CoPt,spaceGroup:Fm-3m,id:mp-867270} |
| RD_848235599593_000 | computation | Reference Data From Materials Project: {formula:Pr2NiO4,spaceGroup:P4_2/ncm,id:mp-541293} |
| RD_848240694221_000 | computation | Reference Data From Materials Project: {formula:Ti7(Fe3O8)3,spaceGroup:P1,id:mp-694925} |
| RD_848260375643_000 | computation | Reference Data From Materials Project: {formula:DyIn5Rh,spaceGroup:P4/mmm,id:mp-20996} |
| RD_848268925992_000 | computation | Reference Data From Materials Project: {formula:CeAu3,spaceGroup:P6_3/mmc,id:mp-865572} |
| RD_848271013121_000 | computation | Reference Data From Materials Project: {formula:LaTa3O9,spaceGroup:Pnma,id:mp-5308} |
| RD_848283664458_000 | computation | Reference Data From Materials Project: {formula:AlH6N2Cl3,spaceGroup:Pnma,id:mp-740718} |
| RD_848289781844_000 | computation | Reference Data From Materials Project: {formula:Mn23C6,spaceGroup:Fm-3m,id:mp-542830} |
| RD_848299219135_000 | computation | Reference Data From Materials Project: {formula:TmNi2Sn,spaceGroup:Fm-3m,id:mp-865974} |
| RD_848306022772_000 | computation | Reference Data From Materials Project: {formula:NaClO4,spaceGroup:I-42m,id:mp-38103} |
| RD_848326293680_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_890563345462_000 and ClusterEnergyAndForces_3atom_Si__TE_890563345462_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_848328509725_000 | computation | Reference Data From Materials Project: {formula:Ho3ReO8,spaceGroup:P2_1/c,id:mp-769345} |
| RD_848330429216_000 | computation | Reference Data From Materials Project: {formula:BeO,spaceGroup:F-43m,id:mp-1778} |
| RD_848362783559_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:P2_1,id:mp-762483} |
| RD_848376855655_000 | computation | Reference Data From Materials Project: {formula:K2NiPb(NO2)6,spaceGroup:Fm3,id:mp-25103} |
| RD_848378259436_000 | computation | Reference Data From Materials Project: {formula:SrC20,spaceGroup:Pm3,id:mp-28905} |
| RD_848389392625_000 | computation | Reference Data From Materials Project: {formula:NaSi3BO8,spaceGroup:P-1,id:mp-696416} |
| RD_848428628730_000 | computation | Reference Data From Materials Project: {formula:PrSClO4,spaceGroup:P2_1/c,id:mp-555237} |
| RD_848445629250_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764525} |
| RD_848447333676_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5NiO12,spaceGroup:C2/m,id:mp-773286} |
| RD_848454006846_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:Cm,id:mp-33325} |
| RD_848456229138_000 | computation | Reference Data From Materials Project: {formula:Na2MnO2,spaceGroup:Icma,id:mp-775528} |
| RD_848460121262_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_848473797430_000 | computation | Reference Data From Materials Project: {formula:Ti4(Ni5O8)3,spaceGroup:P-3m1,id:mp-767548} |
| RD_848479753589_000 | computation | Reference Data From Materials Project: {formula:Sm(SiPd)2,spaceGroup:I4/mmm,id:mp-4275} |
| RD_848506187536_000 | computation | Reference Data From Materials Project: {formula:ThCdAg2,spaceGroup:Fm-3m,id:mp-867372} |
| RD_848509504156_000 | computation | Reference Data From Materials Project: {formula:Li13(Ga7Cu2)3,spaceGroup:Im3,id:mp-31194} |
| RD_848514331420_000 | computation | Reference Data From Materials Project: {formula:Gd2AlGe2,spaceGroup:C2/c,id:mp-20816} |
| RD_848515579973_000 | computation | Reference Data From Materials Project: {formula:GaCl3,spaceGroup:P-1,id:mp-571266} |
| RD_848516838099_000 | computation | Reference Data From Materials Project: {formula:Er2Ga10Os3,spaceGroup:P4/mbm,id:mp-647247} |
| RD_848531683270_000 | computation | Reference Data From Materials Project: {formula:Li3(CoS2)4,spaceGroup:R3m,id:mp-767412} |
| RD_848539079047_000 | computation | Reference Data From Materials Project: {formula:CoSO4,spaceGroup:Pcmn,id:mp-19379} |
| RD_848556121536_000 | computation | Reference Data From Materials Project: {formula:SmRh,spaceGroup:Pm-3m,id:mp-436} |
| RD_848588519040_000 | computation | Reference Data From Materials Project: {formula:AlCl3,spaceGroup:P-3m1,id:mp-25470} |
| RD_848596296462_000 | computation | Reference Data From Materials Project: {formula:Li3V5O12,spaceGroup:P1,id:mp-762254} |
| RD_848604589983_000 | computation | Reference Data From Materials Project: {formula:Li6Hf2O7,spaceGroup:C2/c,id:mp-772185} |
| RD_848604670177_000 | computation | Reference Data From Materials Project: {formula:TlAgSe2,spaceGroup:P6_3/mcm,id:mp-27944} |
| RD_848620574872_000 | computation | Reference Data From Materials Project: {formula:LiNbVO4,spaceGroup:Imcm,id:mp-853154} |
| RD_848622356160_000 | computation | Reference Data From Materials Project: {formula:Ag5SbS4,spaceGroup:Ccm2_1,id:mp-4004} |
| RD_848631246734_000 | computation | Reference Data From Materials Project: {formula:Cs2Ti(Si2O5)3,spaceGroup:C2/c,id:mp-559460} |
| RD_848638472322_000 | computation | Reference Data From Materials Project: {formula:Co2Te3O8,spaceGroup:C2/c,id:mp-18855} |
| RD_848671816787_000 | computation | Reference Data From Materials Project: {formula:Ba4Y(CuO3)3,spaceGroup:Pm-3n,id:mp-643409} |
| RD_848675964425_000 | computation | Reference Data From Materials Project: {formula:Tm2S2O,spaceGroup:P2_1/c,id:mp-8763} |
| RD_848697341533_000 | computation | Reference Data From Materials Project: {formula:Sr2La2MgTi3O12,spaceGroup:P2_1/c,id:mp-694982} |
| RD_848708910303_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)4,spaceGroup:C2/c,id:mp-764440} |
| RD_848709108516_000 | computation | Reference Data From Materials Project: {formula:Cs3Nb2S11,spaceGroup:P2_1/c,id:mp-669313} |
| RD_848710958974_000 | computation | Reference Data From Materials Project: {formula:Ni2SbTe2,spaceGroup:P6_3/mmc,id:mp-3250} |
| RD_848713497807_000 | computation | Al 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': 0} |
| RD_848718904346_000 | computation | Reference Data From Materials Project: {formula:Co3S4,spaceGroup:Fd-3m,id:mp-943} |
| RD_848730944846_000 | computation | Reference Data From Materials Project: {formula:Li8TiO6,spaceGroup:P6_3cm,id:mp-772521} |
| RD_848745151662_000 | computation | Reference Data From Materials Project: {formula:MnInNi2,spaceGroup:Fm-3m,id:mp-22731} |
| RD_848760037252_000 | computation | Reference Data From Materials Project: {formula:CdHSeNO6,spaceGroup:Pbca,id:mp-723054} |
| RD_848764696410_000 | computation | Reference Data From Materials Project: {formula:UGe3,spaceGroup:Pm-3m,id:mp-2607} |
| RD_848769057758_000 | computation | Reference Data From Materials Project: {formula:CdAg,spaceGroup:Pm-3m,id:mp-2642} |
| RD_848775655658_000 | computation | Reference Data From Materials Project: {formula:H4NF,spaceGroup:P6_3mc,id:mp-23794} |
| RD_848777459153_000 | computation | Reference Data From Materials Project: {formula:KGdP2H4O9,spaceGroup:P2_1/c,id:mp-24277} |
| RD_848785241182_000 | computation | Reference Data From Materials Project: {formula:SbH16C4N2Cl5,spaceGroup:Pnma,id:mp-571548} |
| RD_848786825739_000 | computation | Reference Data From Materials Project: {formula:ZrP2,spaceGroup:Pmnb,id:mp-1523} |
| RD_848799833904_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:P-1,id:mp-554917} |
| RD_848809411803_000 | computation | Reference Data From Materials Project: {formula:CsTi3Si2P6O25,spaceGroup:P-31c,id:mp-541318} |
| RD_848811695946_000 | computation | Reference Data From Materials Project: {formula:PrO,spaceGroup:Fm-3m,id:mp-11344} |
| RD_848835780393_000 | computation | Reference Data From Materials Project: {formula:Li9Ti7Nb5O30,spaceGroup:P3,id:mp-767497} |
| RD_848859285873_000 | computation | Reference Data From Materials Project: {formula:La(CuGe)2,spaceGroup:I4/mmm,id:mp-20322} |
| RD_848890708968_000 | computation | NiTi in AFLOW crystal prototype AB_oC8_63_c_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_848915496397_000 | computation | Reference Data From Materials Project: {formula:SiNi2(P2O7)2,spaceGroup:C2/c,id:mp-567225} |
| RD_848943157655_000 | computation | Reference Data From Materials Project: {formula:Pd(SeBr3)2,spaceGroup:P-1,id:mp-29496} |
| RD_849018893411_000 | computation | Reference Data From Materials Project: {formula:Sc(PO3)3,spaceGroup:I-43d,id:mp-5207} |
| RD_849023847067_000 | computation | Reference Data From Materials Project: {formula:Cs5SiAs3,spaceGroup:Pmnb,id:mp-616140} |
| RD_849031109146_000 | computation | Reference Data From Materials Project: {formula:TbBaMn2O6,spaceGroup:Pbmm,id:mp-566190} |
| RD_849058926273_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(PO4)6,spaceGroup:P1,id:mp-767614} |
| RD_849059328050_000 | computation | Reference Data From Materials Project: {formula:BaCO3,spaceGroup:P6_3/mmc,id:mp-545643} |
| RD_849071381474_000 | computation | Reference Data From Materials Project: {formula:Ga(BiBr)4,spaceGroup:Pc2_1n,id:mp-571502} |
| RD_849102384227_000 | computation | Reference Data From Materials Project: {formula:ThIr2,spaceGroup:Fd-3m,id:mp-1187} |
| RD_849115433053_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:C2/c,id:mp-777801} |
| RD_849118405347_000 | computation | Reference Data From Materials Project: {formula:H7CSN3O4,spaceGroup:P2_1/c,id:mp-735063} |
| RD_849130631881_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P6_3/mcm,id:mp-571143} |
| RD_849138640223_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_849144866344_000 | computation | Reference Data From Materials Project: {formula:KLiMnO2,spaceGroup:C2/m,id:mp-559117} |
| RD_849157799469_000 | computation | Reference Data From Materials Project: {formula:Sr14MnAs11,spaceGroup:Ic2a,id:mp-530564} |
| RD_849162874991_000 | computation | Reference Data From Materials Project: {formula:K6Sn2Se7,spaceGroup:P2_1/c,id:mp-29386} |
| RD_849187382000_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Fm-3m,id:mp-684673} |
| RD_849187502958_000 | computation | Reference Data From Materials Project: {formula:Ta3AlC2,spaceGroup:P6_3/mmc,id:mp-569568} |
| RD_849187528230_000 | computation | Reference Data From Materials Project: {formula:DyZn5,spaceGroup:P6/mmm,id:mp-30627} |
| RD_849189020104_000 | computation | Reference Data From Materials Project: {formula:TiAlPd2,spaceGroup:Fm-3m,id:mp-865441} |
| RD_849190330577_000 | computation | Reference Data From Materials Project: {formula:NdCrGe3,spaceGroup:P6_3/mmc,id:mp-13008} |
| RD_849192474147_000 | computation | Reference Data From Materials Project: {formula:Ti5Se4,spaceGroup:I4/m,id:mp-11765} |
| RD_849226064497_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764520} |
| RD_849247209904_000 | computation | Reference Data From Materials Project: {formula:Rb2Cr4O13,spaceGroup:P2_1/c,id:mp-617233} |
| RD_849250453631_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg7(As2I3)2,spaceGroup:Pa3,id:mp-23592} |
| RD_849295012903_000 | computation | Reference Data From Materials Project: {formula:CsNbN2,spaceGroup:Fd-3m,id:mp-8978} |
| RD_849304200614_000 | computation | Reference Data From Materials Project: {formula:KPH2SO3,spaceGroup:Cm,id:mp-643033} |
| RD_849333668869_000 | computation | Reference Data From Materials Project: {formula:Ti3Nb(CuO4)3,spaceGroup:R-3,id:mp-757045} |
| RD_849346426378_000 | computation | Hf in AFLOW crystal prototype A_cI2_229_a (Body-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': 0} |
| RD_849396082448_000 | computation | Reference Data From Materials Project: {formula:Mn2Au5,spaceGroup:C2/m,id:mp-30410} |
| RD_849401079690_000 | computation | Reference Data From Materials Project: {formula:DyMn2O5,spaceGroup:Pmcb,id:mp-25040} |
| RD_849407614540_000 | computation | Reference Data From Materials Project: {formula:HfAlCo2,spaceGroup:Fm-3m,id:mp-5221} |
| RD_849411740849_000 | computation | Reference Data From Materials Project: {formula:U(SiPd)2,spaceGroup:I4/mmm,id:mp-4793} |
| RD_849413270317_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_849417767590_000 | computation | Reference Data From Materials Project: {formula:TiFe2Ge,spaceGroup:Fm-3m,id:mp-866375} |
| RD_849432278675_000 | computation | Reference Data From Materials Project: {formula:LiNb13O33,spaceGroup:C2/m,id:mp-772535} |
| RD_849449055333_000 | computation | Reference Data From Materials Project: {formula:Sm2ZnRu,spaceGroup:Fm-3m,id:mp-867921} |
| RD_849453236149_000 | computation | Reference Data From Materials Project: {formula:Mo2C3S2(Cl5O)2,spaceGroup:P2_1/c,id:mp-704608} |
| RD_849456756008_000 | computation | Reference Data From Materials Project: {formula:VBi2O5,spaceGroup:Cmcm,id:mp-561165} |
| RD_849458680043_000 | computation | Reference Data From Materials Project: {formula:ErBRh3,spaceGroup:Pm-3m,id:mp-3769} |
| RD_849463197633_000 | computation | Reference Data From Materials Project: {formula:NdMgAu2,spaceGroup:Fm-3m,id:mp-866064} |
| RD_849513459289_000 | computation | Reference Data From Materials Project: {formula:LiTi6O12,spaceGroup:Pc,id:mp-757527} |
| RD_849525316734_000 | computation | Reference Data From Materials Project: {formula:NdI3,spaceGroup:P6_3/mmc,id:mp-864617} |
| RD_849527881875_000 | computation | Reference Data From Materials Project: {formula:CaBi2B2O7,spaceGroup:Pbnm,id:mp-557371} |
| RD_849541074467_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:Pa3,id:mp-15621} |
| RD_849550480780_000 | computation | Reference Data From Materials Project: {formula:Ba3SbN,spaceGroup:P6_3/mmc,id:mp-12814} |
| RD_849556040161_000 | computation | Reference Data From Materials Project: {formula:LiInMo3O8,spaceGroup:P3m1,id:mp-25067} |
| RD_849567094350_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P2_12_12_1,id:mp-780593} |
| RD_849580096106_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_849602256713_000 | computation | Reference Data From Materials Project: {formula:SrLiGe2,spaceGroup:Pmnb,id:mp-13139} |
| RD_849604326848_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P6_3/mmc,id:mp-2207} |
| RD_849608430100_000 | computation | Reference Data From Materials Project: {formula:Mn3Si3O10,spaceGroup:C2/c,id:mp-868612} |
| RD_849626335907_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-669360} |
| RD_849630767662_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_849641076187_000 | computation | Reference Data From Materials Project: {formula:Sm2AgRu,spaceGroup:Fm-3m,id:mp-867869} |
| RD_849650673031_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_089089778293_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_089089778293_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_849651633936_000 | computation | Reference Data From Materials Project: {formula:Mn6Cr9O20,spaceGroup:R-3m,id:mp-761448} |
| RD_849651653215_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_849656043084_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Ni3(SnO8)2,spaceGroup:Cm,id:mp-775686} |
| RD_849673868072_000 | computation | Reference Data From Materials Project: {formula:NaGa(TeO3)2,spaceGroup:Pcab,id:mp-554193} |
| RD_849689848293_000 | computation | Reference Data From Materials Project: {formula:UCo3B2,spaceGroup:P6/mmm,id:mp-10056} |
| RD_849692654496_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Cu3(TeO8)2,spaceGroup:Cm,id:mp-758259} |
| RD_849693861872_000 | computation | Reference Data From Materials Project: {formula:Cr2CdH14(NO2)4,spaceGroup:C2/m,id:mp-743876} |
| RD_849698209304_000 | computation | Reference Data From Materials Project: {formula:Li2CdSn,spaceGroup:Fm-3m,id:mp-12580} |
| RD_849708954187_000 | computation | Reference Data From Materials Project: {formula:LiErHg2,spaceGroup:Fm-3m,id:mp-862618} |
| RD_849712279373_000 | computation | Reference Data From Materials Project: {formula:Sc2AgHg,spaceGroup:Fm-3m,id:mp-862702} |
| RD_849717182659_000 | computation | Reference Data From Materials Project: {formula:ReB2,spaceGroup:P6_3/mmc,id:mp-1773} |
| RD_849727880145_000 | computation | Reference Data From Materials Project: {formula:Rb3SiF7,spaceGroup:P4/mbm,id:mp-12243} |
| RD_849738035519_000 | computation | Reference Data From Materials Project: {formula:RbAg5S3,spaceGroup:P-62c,id:mp-28703} |
| RD_849747799630_000 | computation | BN in AFLOW crystal prototype AB_hP4_187_ad_be. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_849761868516_000 | computation | Reference Data From Materials Project: {formula:V6Cu2O15,spaceGroup:P-1,id:mp-767233} |
| RD_849781518819_000 | computation | Reference Data From Materials Project: {formula:HgHOF,spaceGroup:P2_12_12_1,id:mp-23844} |
| RD_849786088989_000 | computation | Reference Data From Materials Project: {formula:Mg3Fe2O5,spaceGroup:C2/m,id:mp-765880} |
| RD_849786768487_000 | computation | Reference Data From Materials Project: {formula:Li3V2P4(HO8)2,spaceGroup:P1,id:mp-850257} |
| RD_849797963379_000 | computation | MnSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_849812417500_000 | computation | Reference Data From Materials Project: {formula:Ba2YCl7,spaceGroup:P2_1/c,id:mp-769005} |
| RD_849827673903_000 | computation | Vacancy Diffusion Properties from DFT Calculation: K, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-604318) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_849832486730_000 | computation | MgPb in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_849848087733_000 | computation | Reference Data From Materials Project: {formula:Ti2NiIr,spaceGroup:Fm-3m,id:mp-865529} |
| RD_849885217821_000 | computation | Reference Data From Materials Project: {formula:K5YH8(CO2)8,spaceGroup:C2/c,id:mp-738684} |
| RD_849934951331_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_062977758731_000 and ClusterEnergyAndForces_5atom_Si__TE_062977758731_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_849943279929_000 | computation | Reference Data From Materials Project: {formula:Mn12O17F7,spaceGroup:P1,id:mp-779383} |
| RD_849949550031_000 | computation | Reference Data From Materials Project: {formula:K3YF6,spaceGroup:P2_1/c,id:mp-13230} |
| RD_849975206835_000 | computation | Reference Data From Materials Project: {formula:Bi2(MoO4)3,spaceGroup:P2_1/c,id:mp-32039} |
| RD_849977395634_000 | computation | Reference Data From Materials Project: {formula:Ba(MgP)2,spaceGroup:P-3m1,id:mp-8278} |
| RD_849991016304_000 | computation | Reference Data From Materials Project: {formula:K2Si2Pb2O,spaceGroup:P6/mmm,id:mp-643141} |
| RD_850001679919_000 | computation | Reference Data From Materials Project: {formula:UCuGe,spaceGroup:P-6m2,id:mp-11833} |
| RD_850021948254_000 | computation | Reference Data From Materials Project: {formula:Na2S,spaceGroup:Fm-3m,id:mp-648} |
| RD_850030189575_000 | computation | Reference Data From Materials Project: {formula:CaCd2,spaceGroup:P6_3/mmc,id:mp-1078} |
| RD_850039413541_000 | computation | Reference Data From Materials Project: {formula:ZnAs2C12(NF)12,spaceGroup:R-3,id:mp-555971} |
| RD_850073100007_000 | computation | Reference Data From Materials Project: {formula:K4MnBr6,spaceGroup:R-3c,id:mp-29637} |
| RD_850078833121_000 | computation | Reference Data From Materials Project: {formula:SrZnH6O5,spaceGroup:P-1,id:mp-707866} |
| RD_850079034054_000 | computation | Reference Data From Materials Project: {formula:NdAsPd,spaceGroup:P6_3/mmc,id:mp-8949} |
| RD_850082937372_000 | computation | Reference Data From Materials Project: {formula:ZrCrF6,spaceGroup:Fm-3m,id:mp-555506} |
| RD_850082967736_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:Pn2_1m,id:mp-779391} |
| RD_850085674027_000 | computation | Reference Data From Materials Project: {formula:Sc2TlCd,spaceGroup:Fm-3m,id:mp-861918} |
| RD_850089602092_000 | computation | Reference Data From Materials Project: {formula:Nb2PC,spaceGroup:P6_3/mmc,id:mp-9987} |
| RD_850124657162_000 | computation | Reference Data From Materials Project: {formula:Rb3In(PO4)2,spaceGroup:P2_1/c,id:mp-557875} |
| RD_850126484214_000 | computation | Reference Data From Materials Project: {formula:Mg2PO4F,spaceGroup:P2_1/c,id:mp-6095} |
| RD_850138572112_000 | computation | Reference Data From Materials Project: {formula:Ba3SrNb2O9,spaceGroup:P6_3/m,id:mp-540949} |
| RD_850145800370_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P6_3/m,id:mp-583712} |
| RD_850157806228_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:P3_1,id:mp-767337} |
| RD_850158596990_000 | computation | Reference Data From Materials Project: {formula:LiCr(CO3)2,spaceGroup:P2_1,id:mp-764960} |
| RD_850172750551_000 | computation | Reference Data From Materials Project: {formula:TiGaPd2,spaceGroup:Fm-3m,id:mp-866140} |
| RD_850178159100_000 | computation | Reference Data From Materials Project: {formula:PuBr3,spaceGroup:Cmcm,id:mp-27974} |
| RD_850191465596_000 | computation | Reference Data From Materials Project: {formula:NaPrTe2,spaceGroup:Fd-3m,id:mp-11151} |
| RD_850192040650_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779833} |
| RD_850196959691_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_850199769133_000 | computation | Reference Data From Materials Project: {formula:Mn6Si7Ni16,spaceGroup:Fm-3m,id:mp-22290} |
| RD_850202185521_000 | computation | Reference Data From Materials Project: {formula:Yb2AlSi2,spaceGroup:P4/mbm,id:mp-10532} |
| RD_850203185933_000 | computation | Reference Data From Materials Project: {formula:TmFeGe2O7,spaceGroup:C2/m,id:mp-19483} |
| RD_850208097493_000 | computation | Reference Data From Materials Project: {formula:Pm2LiIr,spaceGroup:Fm-3m,id:mp-861956} |
| RD_850209857149_000 | computation | Reference Data From Materials Project: {formula:RbCeH2S2O9,spaceGroup:P2_1/c,id:mp-504990} |
| RD_850223956040_000 | computation | Reference Data From Materials Project: {formula:NbGeIr,spaceGroup:Pmnb,id:mp-22287} |
| RD_850226968194_000 | computation | Reference Data From Materials Project: {formula:Te2Ru,spaceGroup:Pa3,id:mp-1848} |
| RD_850244469999_000 | computation | Reference Data From Materials Project: {formula:Bi12AsO20,spaceGroup:I23,id:mp-757916} |
| RD_850259783575_000 | computation | Reference Data From Materials Project: {formula:Cd2GaAgS4,spaceGroup:P2_1nm,id:mp-6356} |
| RD_850262203651_000 | computation | Reference Data From Materials Project: {formula:TaTiRu2,spaceGroup:Fm-3m,id:mp-861908} |
| RD_850274426637_000 | computation | Reference Data From Materials Project: {formula:EuCuSF,spaceGroup:P4/nmm,id:mp-21354} |
| RD_850298546911_000 | computation | Reference Data From Materials Project: {formula:NaLa(SO4)2,spaceGroup:P-1,id:mp-557840} |
| RD_850336474795_000 | computation | Reference Data From Materials Project: {formula:LiMn2O4,spaceGroup:P6_3mc,id:mp-771583} |
| RD_850338584090_000 | computation | Reference Data From Materials Project: {formula:Na4Sn3O8,spaceGroup:P4_132,id:mp-530571} |
| RD_850341127737_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571225} |
| RD_850377220718_000 | computation | Reference Data From Materials Project: {formula:Ca2Nb2O7,spaceGroup:P2_1,id:mp-13979} |
| RD_850389398881_000 | computation | Reference Data From Materials Project: {formula:DyH2,spaceGroup:Fm-3m,id:mp-24151} |
| RD_850419738504_000 | computation | Reference Data From Materials Project: {formula:ScInNi2,spaceGroup:Fm-3m,id:mp-21301} |
| RD_850433236045_000 | computation | Reference Data From Materials Project: {formula:CsCo(CO)4,spaceGroup:I-4,id:mp-540895} |
| RD_850470078751_000 | computation | B in AFLOW crystal prototype A_oP28_58_3g2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_850476748511_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SbO8,spaceGroup:P6_3mc,id:mp-772280} |
| RD_850479392193_000 | computation | Reference Data From Materials Project: {formula:YbTl,spaceGroup:Pm-3m,id:mp-11576} |
| RD_850484858333_000 | computation | Reference Data From Materials Project: {formula:VSb2,spaceGroup:I4/mcm,id:mp-2851} |
| RD_850489169925_000 | computation | Reference Data From Materials Project: {formula:Pr(CuGe)2,spaceGroup:I4/mmm,id:mp-4924} |
| RD_850511705419_000 | computation | Reference Data From Materials Project: {formula:ZrNi4Sn,spaceGroup:F-43m,id:mp-30807} |
| RD_850513373041_000 | computation | Sn in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_850514169899_000 | computation | Reference Data From Materials Project: {formula:Li2Ta2(OF2)3,spaceGroup:P3_121,id:mp-561011} |
| RD_850539730549_000 | computation | Reference Data From Materials Project: {formula:LiCu2F6,spaceGroup:P4_2/mnm,id:mp-758265} |
| RD_850540330135_000 | computation | Reference Data From Materials Project: {formula:LiScHg2,spaceGroup:Fm-3m,id:mp-863659} |
| RD_850541904552_000 | computation | Reference Data From Materials Project: {formula:KFeCo3(PO4)3,spaceGroup:Pmnn,id:mp-641497} |
| RD_850543873663_000 | computation | Reference Data From Materials Project: {formula:Ba3(AlSn)2,spaceGroup:Immm,id:mp-7377} |
| RD_850549476439_000 | computation | Reference Data From Materials Project: {formula:Zr2O,spaceGroup:Pn-3m,id:mp-10735} |
| RD_850568470200_000 | computation | Reference Data From Materials Project: {formula:Li3FeO2F,spaceGroup:Pnnm,id:mp-764597} |
| RD_850615932468_000 | computation | Reference Data From Materials Project: {formula:Li2NiBiO4,spaceGroup:I-4m2,id:mp-772593} |
| RD_850623112810_000 | computation | Reference Data From Materials Project: {formula:CsBa2Cr2F11,spaceGroup:I4/mmm,id:mp-865726} |
| RD_850666457530_000 | computation | Reference Data From Materials Project: {formula:Sb8Cl2O11,spaceGroup:P-1,id:mp-557022} |
| RD_850701533067_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:P1,id:mp-776787} |
| RD_850711727007_000 | computation | Reference Data From Materials Project: {formula:CdGeO3,spaceGroup:R-3,id:mp-8275} |
| RD_850712832389_000 | computation | Reference Data From Materials Project: {formula:Ti7Al2O15,spaceGroup:C2/m,id:mp-15397} |
| RD_850721178886_000 | computation | CdTe in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_850722361741_000 | computation | Reference Data From Materials Project: {formula:HfTc2W,spaceGroup:Fm-3m,id:mp-866114} |
| RD_850734367668_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Cc,id:mp-868287} |
| RD_850736275698_000 | computation | Reference Data From Materials Project: {formula:YLuMg2,spaceGroup:Fm-3m,id:mp-866158} |
| RD_850736952782_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2P(CO4)4,spaceGroup:Fd3,id:mp-769373} |
| RD_850746828239_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:P1,id:mp-762728} |
| RD_850748475832_000 | computation | Reference Data From Materials Project: {formula:TlIn5Se7,spaceGroup:P2_1/m,id:mp-574279} |
| RD_850753006100_000 | computation | Reference Data From Materials Project: {formula:Ti11O14,spaceGroup:P1,id:mp-759754} |
| RD_850764740828_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:C2,id:mp-779407} |
| RD_850797240180_000 | computation | Reference Data From Materials Project: {formula:Cs3Cu2(BiS2)5,spaceGroup:Pmnn,id:mp-669419} |
| RD_850798843223_000 | computation | Reference Data From Materials Project: {formula:LiI,spaceGroup:P6_3mc,id:mp-570935} |
| RD_850800345506_000 | computation | Reference Data From Materials Project: {formula:BaZnSn,spaceGroup:P6_3/mmc,id:mp-31148} |
| RD_850818051350_000 | computation | Reference Data From Materials Project: {formula:Li3N,spaceGroup:P6/mmm,id:mp-2251} |
| RD_850844590315_000 | computation | Reference Data From Materials Project: {formula:PdF2,spaceGroup:P4_2/mnm,id:mp-1058} |
| RD_850855875365_000 | computation | Reference Data From Materials Project: {formula:KBO2,spaceGroup:R-3c,id:mp-3919} |
| RD_850873975258_000 | computation | Reference Data From Materials Project: {formula:TmSbPt,spaceGroup:F-43m,id:mp-16314} |
| RD_850879046268_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Be, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-87) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_850884493962_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe(PO4)3,spaceGroup:R-3c,id:mp-776759} |
| RD_850896215441_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:C2/m,id:mp-764728} |
| RD_850951148936_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:R-3c,id:mp-552588} |
| RD_850967399784_000 | computation | Reference Data From Materials Project: {formula:TaTe2,spaceGroup:C2/m,id:mp-601823} |
| RD_850972628290_000 | computation | Reference Data From Materials Project: {formula:Li3CrO4,spaceGroup:Pmn2_1,id:mp-770632} |
| RD_850978122650_000 | computation | Reference Data From Materials Project: {formula:Sm2Ge2Ru,spaceGroup:C2/m,id:mp-22044} |
| RD_850980901114_000 | computation | Reference Data From Materials Project: {formula:Li8Ti16CuS32,spaceGroup:P1,id:mp-774459} |
| RD_850988524596_000 | computation | Reference Data From Materials Project: {formula:Li8V3P8O29,spaceGroup:Cc,id:mp-849522} |
| RD_850995806207_000 | computation | Reference Data From Materials Project: {formula:MoF5,spaceGroup:C2/m,id:mp-555649} |
| RD_851007088166_000 | computation | Reference Data From Materials Project: {formula:HfPbO3,spaceGroup:Pm-3m,id:mp-22535} |
| RD_851039439212_000 | computation | Reference Data From Materials Project: {formula:Li3SbS4,spaceGroup:Pnma,id:mp-768208} |
| RD_851067797210_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_532462904011_000 and ClusterEnergyAndForces_5atom_Si__TE_532462904011_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_851075392285_000 | computation | Reference Data From Materials Project: {formula:Sr21In8Pb7,spaceGroup:Fm-3m,id:mp-642281} |
| RD_851077372648_000 | computation | Reference Data From Materials Project: {formula:Li2Ti7Nb6O30,spaceGroup:P3,id:mp-772993} |
| RD_851092930995_000 | computation | Reference Data From Materials Project: {formula:RbNdSe2,spaceGroup:R-3m,id:mp-10779} |
| RD_851106735695_000 | computation | Reference Data From Materials Project: {formula:CaCr2Cu3(SbO6)2,spaceGroup:Pn3,id:mp-510534} |
| RD_851124951986_000 | computation | Reference Data From Materials Project: {formula:Mn3Bi,spaceGroup:R-3m,id:mp-669332} |
| RD_851131874077_000 | computation | Reference Data From Materials Project: {formula:Pm2LiOs,spaceGroup:Fm-3m,id:mp-862841} |
| RD_851135492810_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773378} |
| RD_851165069307_000 | computation | Reference Data From Materials Project: {formula:Sc3GaC,spaceGroup:Pm-3m,id:mp-8577} |
| RD_851170052219_000 | computation | Reference Data From Materials Project: {formula:Ti3(BiO3)4,spaceGroup:I4/mmm,id:mp-23335} |
| RD_851185001654_000 | computation | Reference Data From Materials Project: {formula:ErCd2,spaceGroup:P6/mmm,id:mp-11296} |
| RD_851186583250_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-777251} |
| RD_851198368350_000 | computation | Reference Data From Materials Project: {formula:PrGePt,spaceGroup:Pmnm,id:mp-505484} |
| RD_851211012925_000 | computation | Reference Data From Materials Project: {formula:YIr2,spaceGroup:Fd-3m,id:mp-2762} |
| RD_851214428838_000 | computation | Reference Data From Materials Project: {formula:Mn3TeO6,spaceGroup:R-3,id:mp-18795} |
| RD_851216502894_000 | computation | Reference Data From Materials Project: {formula:CuB2(PbO3)2,spaceGroup:P2_1/c,id:mp-554812} |
| RD_851238359229_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-849543} |
| RD_851263906029_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-851057} |
| RD_851279282642_000 | computation | Reference Data From Materials Project: {formula:GaBiO3,spaceGroup:R3c,id:mp-755568} |
| RD_851279409550_000 | computation | Reference Data From Materials Project: {formula:RuC3SeO3,spaceGroup:I-43m,id:mp-629476} |
| RD_851293374843_000 | computation | Reference Data From Materials Project: {formula:TaPbSe2,spaceGroup:P-6m2,id:mp-567736} |
| RD_851309555958_000 | computation | Reference Data From Materials Project: {formula:Ca2As3,spaceGroup:P2/c,id:mp-31010} |
| RD_851351457245_000 | computation | Reference Data From Materials Project: {formula:Fe2SiO4,spaceGroup:Fd-3m,id:mp-18816} |
| RD_851354564004_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_155019715966_000 and ClusterEnergyAndForces_4atom_Si__TE_155019715966_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_851357904908_000 | computation | Reference Data From Materials Project: {formula:Er(CoGe)2,spaceGroup:I4/mmm,id:mp-5497} |
| RD_851361475099_000 | computation | CoNi 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_851399958947_000 | computation | Reference Data From Materials Project: {formula:FeCoAs,spaceGroup:Pm2m,id:mp-675526} |
| RD_851401279703_000 | computation | Reference Data From Materials Project: {formula:Li8Fe3Co7O20,spaceGroup:Pm,id:mp-764985} |
| RD_851410712667_000 | computation | Reference Data From Materials Project: {formula:LiAg2Sn,spaceGroup:Fm-3m,id:mp-2927} |
| RD_851429097133_000 | computation | Reference Data From Materials Project: {formula:PH11(NO2)2,spaceGroup:P2_1/c,id:mp-721182} |
| RD_851433502291_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Si4O13,spaceGroup:Pna2_1,id:mp-762844} |
| RD_851434771708_000 | computation | Reference Data From Materials Project: {formula:Tl2Au,spaceGroup:I4/mcm,id:mp-755435} |
| RD_851441022674_000 | computation | Reference Data From Materials Project: {formula:Na5CoSO2,spaceGroup:P4/mmm,id:mp-19027} |
| RD_851450109945_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_851499807367_000 | computation | Reference Data From Materials Project: {formula:YbInAu,spaceGroup:P-62m,id:mp-570912} |
| RD_851546262593_000 | computation | Reference Data From Materials Project: {formula:VGe3,spaceGroup:Pm-3n,id:mp-672337} |
| RD_851584557675_000 | computation | Reference Data From Materials Project: {formula:Li2SnPt,spaceGroup:Fm-3m,id:mp-866202} |
| RD_851587516104_000 | computation | Reference Data From Materials Project: {formula:YbKP4(H4O9)2,spaceGroup:C2/c,id:mp-722346} |
| RD_851597481228_000 | computation | Reference Data From Materials Project: {formula:Si(NiO2)2,spaceGroup:Pcmn,id:mp-19072} |
| RD_851605148202_000 | computation | Reference Data From Materials Project: {formula:Bi2Te2Se,spaceGroup:R-3m,id:mp-29666} |
| RD_851624924291_000 | computation | Reference Data From Materials Project: {formula:YbAl3,spaceGroup:Pm-3m,id:mp-1259} |
| RD_851629320446_000 | computation | Reference Data From Materials Project: {formula:Y2C(NO)2,spaceGroup:P-3m1,id:mp-546864} |
| RD_851629601128_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2Co3O10,spaceGroup:P-1,id:mp-775237} |
| RD_851670164968_000 | computation | Reference Data From Materials Project: {formula:ScAu,spaceGroup:Pm-3m,id:mp-11256} |
| RD_851675674773_000 | computation | Reference Data From Materials Project: {formula:PS3N5F2,spaceGroup:R3m,id:mp-559593} |
| RD_851701963385_000 | computation | Reference Data From Materials Project: {formula:LiNbSn3(PO4)6,spaceGroup:P1,id:mp-759486} |
| RD_851702248126_000 | computation | Reference Data From Materials Project: {formula:CuPO4,spaceGroup:P2_1/c,id:mp-673017} |
| RD_851713119107_000 | computation | Reference Data From Materials Project: {formula:Sm3CuGeS7,spaceGroup:P6_3,id:mp-555978} |
| RD_851715600552_000 | computation | Reference Data From Materials Project: {formula:InPF3,spaceGroup:R3,id:mp-675295} |
| RD_851717081201_000 | computation | Reference Data From Materials Project: {formula:TbCoSi2,spaceGroup:Cmcm,id:mp-4969} |
| RD_851725164173_000 | computation | Reference Data From Materials Project: {formula:Na3FeO4,spaceGroup:C2/m,id:mp-764457} |
| RD_851748419939_000 | computation | Reference Data From Materials Project: {formula:Li2TiNb3O8,spaceGroup:P1,id:mp-772710} |
| RD_851751753063_000 | computation | Reference Data From Materials Project: {formula:NbIr3,spaceGroup:Pm-3m,id:mp-1339} |
| RD_851760254886_000 | computation | Reference Data From Materials Project: {formula:K2In2As3,spaceGroup:P2_1/c,id:mp-21741} |
| RD_851771851419_000 | computation | Reference Data From Materials Project: {formula:NdAl3,spaceGroup:P6_3/mmc,id:mp-16513} |
| RD_851782378743_000 | computation | Reference Data From Materials Project: {formula:Pr4NiI5,spaceGroup:Pmnm,id:mp-618999} |
| RD_851799328903_000 | computation | Reference Data From Materials Project: {formula:Li2MnV3O8,spaceGroup:P2_13,id:mp-775327} |
| RD_851813221801_000 | computation | Reference Data From Materials Project: {formula:ThGa2,spaceGroup:P6/mmm,id:mp-11419} |
| RD_851814758911_000 | computation | Reference Data From Materials Project: {formula:LiV4P7O24,spaceGroup:P-1,id:mp-705367} |
| RD_851818223461_000 | computation | Reference Data From Materials Project: {formula:BaMnGe,spaceGroup:P4/nmm,id:mp-20639} |
| RD_851821966379_000 | computation | Reference Data From Materials Project: {formula:LuSbRh2,spaceGroup:Fm-3m,id:mp-866137} |
| RD_851830408532_000 | computation | Reference Data From Materials Project: {formula:Sc2GaCu,spaceGroup:Fm-3m,id:mp-862340} |
| RD_851866718341_000 | computation | Reference Data From Materials Project: {formula:NaW6NCl18,spaceGroup:P6_3/m,id:mp-569050} |
| RD_851873361899_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2Ni5O12,spaceGroup:C2,id:mp-771593} |
| RD_851888198985_000 | computation | Reference Data From Materials Project: {formula:KH5S2O9,spaceGroup:P2_1/c,id:mp-541415} |
| RD_851897168718_000 | computation | Reference Data From Materials Project: {formula:BaLi(BS2)3,spaceGroup:Cc,id:mp-557892} |
| RD_851903117914_000 | computation | Reference Data From Materials Project: {formula:SmRh2,spaceGroup:Fd-3m,id:mp-840} |
| RD_851932010069_000 | computation | Hf 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': 0} |
| RD_851951049688_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-781074} |
| RD_851952417936_000 | computation | Reference Data From Materials Project: {formula:LaReB,spaceGroup:F-43m,id:mp-631508} |
| RD_851959843632_000 | computation | Reference Data From Materials Project: {formula:LiAlCoO3,spaceGroup:P-1,id:mp-770090} |
| RD_851978063169_000 | computation | Reference Data From Materials Project: {formula:Tb2Ge2Ru,spaceGroup:C2/m,id:mp-19788} |
| RD_851984657139_000 | computation | Reference Data From Materials Project: {formula:Hf5FeTe3,spaceGroup:Pmcn,id:mp-29068} |
| RD_851993721270_000 | computation | Reference Data From Materials Project: {formula:Sr2Ti6N2O11,spaceGroup:Cm,id:mp-755078} |
| RD_852000946310_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:P2_12_12_1,id:mp-694557} |
| RD_852026381565_000 | computation | Reference Data From Materials Project: {formula:UI4,spaceGroup:C2/c,id:mp-612520} |
| RD_852064924053_000 | computation | Reference Data From Materials Project: {formula:LiAlPd2,spaceGroup:Fm-3m,id:mp-867820} |
| RD_852070999353_000 | computation | Reference Data From Materials Project: {formula:CeGe3Rh,spaceGroup:I4mm,id:mp-13121} |
| RD_852078187141_000 | computation | Reference Data From Materials Project: {formula:In6Se7,spaceGroup:P2_1,id:mp-567596} |
| RD_852104805842_000 | computation | Reference Data From Materials Project: {formula:CdSnF6,spaceGroup:R-3,id:mp-13907} |
| RD_852112355911_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(BO3)2,spaceGroup:P2_1/c,id:mp-770906} |
| RD_852140627667_000 | computation | Reference Data From Materials Project: {formula:YbTmRh2,spaceGroup:Fm-3m,id:mp-865422} |
| RD_852151700360_000 | computation | Reference Data From Materials Project: {formula:Cr5S6,spaceGroup:P-31c,id:mp-1311} |
| RD_852162439207_000 | computation | Reference Data From Materials Project: {formula:Ho2Te4O11,spaceGroup:C2/c,id:mp-542514} |
| RD_852200844448_000 | computation | Reference Data From Materials Project: {formula:LaSi,spaceGroup:Pmcn,id:mp-1860} |
| RD_852202980577_000 | computation | Reference Data From Materials Project: {formula:BaMn2O3,spaceGroup:Immm,id:mp-540612} |
| RD_852204270448_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_852206254288_000 | computation | Reference Data From Materials Project: {formula:LiB(CN)4,spaceGroup:P-43m,id:mp-13590} |
| RD_852207667113_000 | computation | Reference Data From Materials Project: {formula:Nd(AlBr4)3,spaceGroup:P3_121,id:mp-28757} |
| RD_852224706195_000 | computation | Reference Data From Materials Project: {formula:CsPuP2S7,spaceGroup:P2_1/c,id:mp-680370} |
| RD_852225309287_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:P2_1,id:mp-763161} |
| RD_852239582438_000 | computation | Reference Data From Materials Project: {formula:Eu2O3,spaceGroup:C2/m,id:mp-647924} |
| RD_852253772616_000 | computation | Reference Data From Materials Project: {formula:Er2GeO5,spaceGroup:C2/c,id:mp-774547} |
| RD_852254211198_000 | computation | Reference Data From Materials Project: {formula:Rb2Al2Sb2O7,spaceGroup:P-3m1,id:mp-556275} |
| RD_852301222534_000 | computation | Reference Data From Materials Project: {formula:Gd2Si2O7,spaceGroup:Pcmn,id:mp-13775} |
| RD_852321677033_000 | computation | Reference Data From Materials Project: {formula:DySi2Rh3,spaceGroup:P6/mmm,id:mp-30621} |
| RD_852329377935_000 | computation | Reference Data From Materials Project: {formula:Rb2Mo(IO3)6,spaceGroup:R-3,id:mp-566228} |
| RD_852340388599_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_852346646863_000 | computation | Reference Data From Materials Project: {formula:Th3As4,spaceGroup:I-43d,id:mp-382} |
| RD_852368715966_000 | computation | Reference Data From Materials Project: {formula:Ca3Mg(SiO4)2,spaceGroup:P2_1/c,id:mp-558209} |
| RD_852377206030_000 | computation | Reference Data From Materials Project: {formula:Na4WO4,spaceGroup:I4/m,id:mp-782678} |
| RD_852409502771_000 | computation | Reference Data From Materials Project: {formula:PrNdO2,spaceGroup:R-3m,id:mp-867722} |
| RD_852423935730_000 | computation | Reference Data From Materials Project: {formula:CrP2H14(NO3)3,spaceGroup:P2_1/c,id:mp-744586} |
| RD_852434624826_000 | computation | Reference Data From Materials Project: {formula:Nb2Hg2O7,spaceGroup:Fd-3m,id:mp-13803} |
| RD_852436913145_000 | computation | Reference Data From Materials Project: {formula:MnSbRu2,spaceGroup:Fm-3m,id:mp-864957} |
| RD_852447764884_000 | computation | Reference Data From Materials Project: {formula:Li2MnFeO4,spaceGroup:P2/m,id:mp-773347} |
| RD_852476007115_000 | computation | Reference Data From Materials Project: {formula:TcBr3,spaceGroup:Pmnm,id:mp-568753} |
| RD_852514769634_000 | computation | Reference Data From Materials Project: {formula:RbTiI3,spaceGroup:P6_3cm,id:mp-27812} |
| RD_852522538386_000 | computation | Reference Data From Materials Project: {formula:K3Na3TeP6(HO4)6,spaceGroup:R-3c,id:mp-720804} |
| RD_852528594716_000 | computation | Reference Data From Materials Project: {formula:Pr2Ga,spaceGroup:Pmnb,id:mp-623027} |
| RD_852535776799_000 | computation | Reference Data From Materials Project: {formula:UTc2Sn,spaceGroup:Fm-3m,id:mp-865409} |
| RD_852547830932_000 | computation | Reference Data From Materials Project: {formula:K3P6S6N7,spaceGroup:R-3c,id:mp-680247} |
| RD_852559986644_000 | computation | Ni 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_852575533506_000 | computation | Reference Data From Materials Project: {formula:Li6MnV3(PO4)6,spaceGroup:P1,id:mp-764856} |
| RD_852616704501_000 | computation | Reference Data From Materials Project: {formula:AlVCo2,spaceGroup:Fm-3m,id:mp-4955} |
| RD_852618980768_000 | computation | Reference Data From Materials Project: {formula:Li3BiO3,spaceGroup:I-43m,id:mp-756633} |
| RD_852620650168_000 | computation | Reference Data From Materials Project: {formula:K4Na2TeO6,spaceGroup:P2_1/c,id:mp-557698} |
| RD_852648014053_000 | computation | Reference Data From Materials Project: {formula:Tl,spaceGroup:P6_3/mmc,id:mp-82} |
| RD_852648244037_000 | computation | Reference Data From Materials Project: {formula:Li3V3(BO5)2,spaceGroup:P2_1/c,id:mp-770354} |
| RD_852668428496_000 | computation | Reference Data From Materials Project: {formula:K2LiVS4,spaceGroup:Cc,id:mp-767165} |
| RD_852691294111_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_5,id:mp-758918} |
| RD_852696303058_000 | computation | Reference Data From Materials Project: {formula:TiNiGe,spaceGroup:F-43m,id:mp-961694} |
| RD_852708774931_000 | computation | Reference Data From Materials Project: {formula:Nd2Ti4O11,spaceGroup:C2/c,id:mp-654139} |
| RD_852710256738_000 | computation | Reference Data From Materials Project: {formula:TlCu2P2O7,spaceGroup:Pbca,id:mp-566937} |
| RD_852716932235_000 | computation | Reference Data From Materials Project: {formula:LiV2P2H5O11,spaceGroup:P2_1/c,id:mp-763721} |
| RD_852768206086_000 | computation | Reference Data From Materials Project: {formula:SmMgHg2,spaceGroup:Fm-3m,id:mp-867181} |
| RD_852776210067_000 | computation | Reference Data From Materials Project: {formula:ZrAlPd2,spaceGroup:Fm-3m,id:mp-541047} |
| RD_852781689682_000 | computation | Reference Data From Materials Project: {formula:YbZnAu2,spaceGroup:Fm-3m,id:mp-865431} |
| RD_852820563600_000 | computation | Reference Data From Materials Project: {formula:HfZn2,spaceGroup:Fd-3m,id:mp-514} |
| RD_852822328545_000 | computation | Reference Data From Materials Project: {formula:Mn3B7IO13,spaceGroup:F-43c,id:mp-565322} |
| RD_852848229299_000 | computation | Ni 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_852858791228_000 | computation | AlTi in AFLOW crystal prototype AB_tP2_123_a_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_852892545758_000 | computation | Reference Data From Materials Project: {formula:U6Mn,spaceGroup:I4/mcm,id:mp-568195} |
| RD_852907664323_000 | computation | Reference Data From Materials Project: {formula:NaCaAl3(SiO4)3,spaceGroup:P1,id:mp-677223} |
| RD_852908105499_000 | computation | Reference Data From Materials Project: {formula:BaCuTe2O7,spaceGroup:C2cm,id:mp-557735} |
| RD_852915854806_000 | computation | Reference Data From Materials Project: {formula:Eu2SiS4,spaceGroup:P2_1/m,id:mp-22504} |
| RD_852947926793_000 | computation | Reference Data From Materials Project: {formula:CrSBr,spaceGroup:Pmmn,id:mp-22998} |
| RD_852973586503_000 | computation | Reference Data From Materials Project: {formula:ThPd,spaceGroup:Pmcn,id:mp-30838} |
| RD_853005423257_000 | computation | Reference Data From Materials Project: {formula:K4MnH6(S2O9)2,spaceGroup:Pccn,id:mp-746688} |
| RD_853025345655_000 | computation | Reference Data From Materials Project: {formula:HfZnNi2,spaceGroup:Fm-3m,id:mp-864807} |
| RD_853043822944_000 | computation | Reference Data From Materials Project: {formula:NdCrO4,spaceGroup:I4_1/amd,id:mp-19126} |
| RD_853043961502_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_853057279114_000 | computation | Reference Data From Materials Project: {formula:Mg2B2O5,spaceGroup:P2_1/c,id:mp-560772} |
| RD_853064356475_000 | computation | Reference Data From Materials Project: {formula:LiNb2(PO4)3,spaceGroup:Cc,id:mp-26533} |
| RD_853078912368_000 | computation | Reference Data From Materials Project: {formula:ScMnO3,spaceGroup:P6_3cm,id:mp-18954} |
| RD_853088466917_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:C2/m,id:mp-780295} |
| RD_853123002730_000 | computation | Reference Data From Materials Project: {formula:Ba2PrPtO6,spaceGroup:Fm-3m,id:mp-9319} |
| RD_853123334195_000 | computation | Reference Data From Materials Project: {formula:ZrAl,spaceGroup:Ccmm,id:mp-11233} |
| RD_853128413831_000 | computation | Reference Data From Materials Project: {formula:MnSbPt,spaceGroup:F-43m,id:mp-672356} |
| RD_853156286704_000 | computation | Reference Data From Materials Project: {formula:BaLa3Mn4O12,spaceGroup:R-3c,id:mp-743768} |
| RD_853171832272_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2P(CO4)4,spaceGroup:Fd3,id:mp-780786} |
| RD_853197033969_000 | computation | Reference Data From Materials Project: {formula:CeGeIr,spaceGroup:Pmnb,id:mp-20022} |
| RD_853209991761_000 | computation | Reference Data From Materials Project: {formula:YbGeBiO5,spaceGroup:Pcab,id:mp-572456} |
| RD_853216905233_000 | computation | OZn 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': 2} |
| RD_853217747333_000 | computation | Reference Data From Materials Project: {formula:CuP4I,spaceGroup:P2_1,id:mp-567472} |
| RD_853221161957_000 | computation | MnO in AFLOW crystal prototype A3B4_oP28_57_de_cde. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_853251426048_000 | computation | FeNb in AFLOW crystal prototype A7B6_hR13_166_ah_3c (Fe7W6 mu-phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_853264501762_000 | computation | Reference Data From Materials Project: {formula:Zn12Pt7,spaceGroup:Pmcb,id:mp-30857} |
| RD_853265268730_000 | computation | Reference Data From Materials Project: {formula:Ag3AuS2,spaceGroup:P4_132,id:mp-27554} |
| RD_853289352566_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_853289419417_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:Pbcn,id:mp-31714} |
| RD_853291817441_000 | computation | Reference Data From Materials Project: {formula:La4(CoO3)3,spaceGroup:Pnam,id:mp-622353} |
| RD_853327247042_000 | computation | Reference Data From Materials Project: {formula:BaGdCuSe3,spaceGroup:Cmcm,id:mp-20157} |
| RD_853341365415_000 | computation | Reference Data From Materials Project: {formula:Yb2CdSn,spaceGroup:Fm-3m,id:mp-865918} |
| RD_853354179028_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO4)2,spaceGroup:Cc,id:mp-767215} |
| RD_853374232248_000 | computation | Reference Data From Materials Project: {formula:Kr,spaceGroup:Fm-3m,id:mp-612118} |
| RD_853374926544_000 | computation | Reference Data From Materials Project: {formula:Li2AgF3,spaceGroup:C2/m,id:mp-760582} |
| RD_853412542946_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(BO3)2,spaceGroup:P2_1/c,id:mp-768820} |
| RD_853415702314_000 | computation | Reference Data From Materials Project: {formula:BaI2,spaceGroup:P-62m,id:mp-568536} |
| RD_853434744384_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:C2/m,id:mp-770020} |
| RD_853439817677_000 | computation | Reference Data From Materials Project: {formula:RbNiCl3,spaceGroup:P6_3/mmc,id:mp-23486} |
| RD_853457111204_000 | computation | Reference Data From Materials Project: {formula:MnF2,spaceGroup:Pcnb,id:mp-556585} |
| RD_853477465105_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-779783} |
| RD_853499417222_000 | computation | Reference Data From Materials Project: {formula:VN,spaceGroup:Fm-3m,id:mp-925} |
| RD_853500061756_000 | computation | Cs in AFLOW crystal prototype A_cI2_229_a (Body-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': 0} |
| RD_853512080121_000 | computation | Reference Data From Materials Project: {formula:Ce(ClO4)4,spaceGroup:Cc,id:mp-768918} |
| RD_853519824990_000 | computation | Reference Data From Materials Project: {formula:Ca(AlCl4)2,spaceGroup:I4_1/acd,id:mp-570703} |
| RD_853526691967_000 | computation | Reference Data From Materials Project: {formula:Li2VFe3O8,spaceGroup:P4_332,id:mp-773776} |
| RD_853542955374_000 | computation | Reference Data From Materials Project: {formula:Ti2MnOs,spaceGroup:Fm-3m,id:mp-865768} |
| RD_853543751378_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_853549155881_000 | computation | Reference Data From Materials Project: {formula:Y3Ge13Ru4,spaceGroup:Pm-3n,id:mp-704462} |
| RD_853584196484_000 | computation | FeP in AFLOW crystal prototype A3B_tI32_82_3g_g (Ni3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_853586720889_000 | computation | Reference Data From Materials Project: {formula:LiMn3P3O11,spaceGroup:P2_1/c,id:mp-780885} |
| RD_853594003519_000 | computation | Reference Data From Materials Project: {formula:K2Mn2(SO4)3,spaceGroup:P2_12_12_1,id:mp-642578} |
| RD_853653210084_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_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_853656132249_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Si4O11,spaceGroup:P-1,id:mp-761417} |
| RD_853678713903_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-31c,id:mp-556044} |
| RD_853682712536_000 | computation | Reference Data From Materials Project: {formula:Os(OF2)2,spaceGroup:P6_1,id:mp-757594} |
| RD_853683451251_000 | computation | Reference Data From Materials Project: {formula:GeH12(NF2)4,spaceGroup:Pccn,id:mp-707881} |
| RD_853686494707_000 | computation | Reference Data From Materials Project: {formula:KCl,spaceGroup:Pm-3m,id:mp-23289} |
| RD_853687842091_000 | computation | Reference Data From Materials Project: {formula:ZrNi2Sb,spaceGroup:P6_3/mmc,id:mp-3469} |
| RD_853698598006_000 | computation | BC in AFLOW crystal prototype A13B2_hR15_166_a2h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_853701761082_000 | computation | Reference Data From Materials Project: {formula:Cr(SbO3)2,spaceGroup:P4_2/mnm,id:mp-769853} |
| RD_853702380384_000 | computation | Reference Data From Materials Project: {formula:In2Bi,spaceGroup:P6_3/mmc,id:mp-23188} |
| RD_853721007307_000 | computation | Reference Data From Materials Project: {formula:Si3As4,spaceGroup:P-43m,id:mp-570744} |
| RD_853749972951_000 | computation | Reference Data From Materials Project: {formula:NaN3,spaceGroup:C2/m,id:mp-570538} |
| RD_853754067980_000 | computation | Reference Data From Materials Project: {formula:RbSm(CO3)2,spaceGroup:C2/c,id:mp-9842} |
| RD_853758679410_000 | computation | Reference Data From Materials Project: {formula:Hf6NiSb2,spaceGroup:P-62m,id:mp-15297} |
| RD_853760635848_000 | computation | Reference Data From Materials Project: {formula:LiI,spaceGroup:Fm-3m,id:mp-22899} |
| RD_853763043117_000 | computation | Reference Data From Materials Project: {formula:Sc3TlC,spaceGroup:Pm-3m,id:mp-4230} |
| RD_853764014786_000 | computation | Reference Data From Materials Project: {formula:K3NdSi7O17,spaceGroup:P-3,id:mp-559608} |
| RD_853772673351_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_853775506683_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe2(SiO4)3,spaceGroup:Ia-3d,id:mp-19626} |
| RD_853792349591_000 | computation | Reference Data From Materials Project: {formula:FeSiTc2,spaceGroup:Fm-3m,id:mp-862790} |
| RD_853808255361_000 | computation | Reference Data From Materials Project: {formula:TbPt,spaceGroup:Pm-3m,id:mp-7425} |
| RD_853809168382_000 | computation | Reference Data From Materials Project: {formula:Cs2TeBr6,spaceGroup:Fm-3m,id:mp-23405} |
| RD_853815178381_000 | computation | Reference Data From Materials Project: {formula:UTeAs,spaceGroup:I4/mmm,id:mp-4895} |
| RD_853827769445_000 | computation | Reference Data From Materials Project: {formula:Pr(ZnP)3,spaceGroup:P6_3/mmc,id:mp-10333} |
| RD_853830747950_000 | computation | Reference Data From Materials Project: {formula:Ce2Fe14B,spaceGroup:P4_2/mnm,id:mp-4459} |
| RD_853834749504_000 | computation | Reference Data From Materials Project: {formula:Er4Si3O11F2,spaceGroup:P-1,id:mp-554009} |
| RD_853846466505_000 | computation | Reference Data From Materials Project: {formula:AgClO2,spaceGroup:Pbab,id:mp-22959} |
| RD_853895818727_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_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_853911490954_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:Cm,id:mp-777926} |
| RD_853919804992_000 | computation | Reference Data From Materials Project: {formula:Li3VBO5,spaceGroup:P2_1nb,id:mp-770335} |
| RD_853930538631_000 | computation | Reference Data From Materials Project: {formula:Cs4Nb2Si8O23,spaceGroup:P-1,id:mp-555696} |
| RD_853938850505_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_731587706939_000 and ClusterEnergyAndForces_3atom_Si__TE_731587706939_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_854022342252_000 | computation | Reference Data From Materials Project: {formula:K2NaScF6,spaceGroup:Fm-3m,id:mp-6058} |
| RD_854044394074_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_854069203303_000 | computation | Reference Data From Materials Project: {formula:CoP2H24C8S4NClO4,spaceGroup:P-1,id:mp-746679} |
| RD_854103726044_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P3_1,id:mp-778749} |
| RD_854113043662_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:C2/c,id:mp-781681} |
| RD_854113426948_000 | computation | Reference Data From Materials Project: {formula:VGaNi2,spaceGroup:Fm-3m,id:mp-30658} |
| RD_854154019397_000 | computation | Reference Data From Materials Project: {formula:Mg3Al9FeSi5,spaceGroup:P-62m,id:mp-7062} |
| RD_854169318511_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:C2/m,id:mp-570459} |
| RD_854176689151_000 | computation | Reference Data From Materials Project: {formula:YN,spaceGroup:Pm-3m,id:mp-13098} |
| RD_854190257537_000 | computation | Reference Data From Materials Project: {formula:MnSnF6,spaceGroup:R-3,id:mp-558761} |
| RD_854192405608_000 | computation | Reference Data From Materials Project: {formula:Li2TiS2O,spaceGroup:P2_1/c,id:mp-769287} |
| RD_854216505238_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_528328635044_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_528328635044_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_854218230779_000 | computation | Reference Data From Materials Project: {formula:Hf2SnC,spaceGroup:P6_3/mmc,id:mp-4893} |
| RD_854219581377_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:R3m,id:mp-550593} |
| RD_854238582593_000 | computation | Reference Data From Materials Project: {formula:Sr3Au2,spaceGroup:R-3,id:mp-30421} |
| RD_854256367624_000 | computation | Reference Data From Materials Project: {formula:ThMn12,spaceGroup:I4/mmm,id:mp-31221} |
| RD_854280387914_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_096187425822_000 and ClusterEnergyAndForces_3atom_Si__TE_096187425822_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_854287016997_000 | computation | Reference Data From Materials Project: {formula:Ti2N2O,spaceGroup:P1,id:mp-775829} |
| RD_854294231966_000 | computation | Reference Data From Materials Project: {formula:YbLiAlF6,spaceGroup:P-31c,id:mp-10103} |
| RD_854310135419_000 | computation | Reference Data From Materials Project: {formula:AsCS2N2OF5,spaceGroup:P2_1/c,id:mp-554876} |
| RD_854318271659_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:R-3,id:mp-868380} |
| RD_854322218006_000 | computation | Reference Data From Materials Project: {formula:VFe3Co2(PO4)6,spaceGroup:R3,id:mp-777311} |
| RD_854325167661_000 | computation | Reference Data From Materials Project: {formula:Ca5Hg3,spaceGroup:I4/mcm,id:mp-31154} |
| RD_854328986695_000 | computation | Reference Data From Materials Project: {formula:CuAg4TeO6,spaceGroup:C2/c,id:mp-555515} |
| RD_854339732633_000 | computation | Reference Data From Materials Project: {formula:Li2MnWO6,spaceGroup:R3,id:mp-776740} |
| RD_854340367369_000 | computation | Reference Data From Materials Project: {formula:Na3LuSi2O7,spaceGroup:P6_3/m,id:mp-554463} |
| RD_854347801831_000 | computation | Reference Data From Materials Project: {formula:Na4CO4,spaceGroup:P-43m,id:mp-551886} |
| RD_854353551420_000 | computation | Reference Data From Materials Project: {formula:Ga,spaceGroup:Ccmm,id:mp-10021} |
| RD_854375026869_000 | computation | Reference Data From Materials Project: {formula:KRb2CrF6,spaceGroup:Fm-3m,id:mp-556264} |
| RD_854384963311_000 | computation | Reference Data From Materials Project: {formula:MgB3H15O13,spaceGroup:P-1,id:mp-24391} |
| RD_854386249542_000 | computation | Reference Data From Materials Project: {formula:Li3Ni5OF11,spaceGroup:P1,id:mp-765843} |
| RD_854389555836_000 | computation | Reference Data From Materials Project: {formula:Dy(CrGe)2,spaceGroup:I4/mmm,id:mp-12080} |
| RD_854399083702_000 | computation | Reference Data From Materials Project: {formula:VClO,spaceGroup:Pmmn,id:mp-25118} |
| RD_854401920699_000 | computation | MgO 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_854407215324_000 | computation | Reference Data From Materials Project: {formula:AgSnO3,spaceGroup:Cmmm,id:mp-755834} |
| RD_854428870254_000 | computation | Reference Data From Materials Project: {formula:Ni(IO3)2,spaceGroup:P2_12_12_1,id:mp-779904} |
| RD_854431004211_000 | computation | Reference Data From Materials Project: {formula:VTe2,spaceGroup:C2/m,id:mp-11687} |
| RD_854454014370_000 | computation | Reference Data From Materials Project: {formula:TmCdRh2,spaceGroup:Fm-3m,id:mp-865206} |
| RD_854473134623_000 | computation | Reference Data From Materials Project: {formula:BaNdGaO4,spaceGroup:P2_12_12_1,id:mp-541281} |
| RD_854476297960_000 | computation | Reference Data From Materials Project: {formula:UCoSn,spaceGroup:P-62m,id:mp-21494} |
| RD_854499700655_000 | computation | Reference Data From Materials Project: {formula:TiTe3O8,spaceGroup:Ia3,id:mp-5214} |
| RD_854502175928_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_854507070914_000 | computation | Reference Data From Materials Project: {formula:DyB2Ru3,spaceGroup:P6/mmm,id:mp-3092} |
| RD_854510441872_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:P-1,id:mp-763032} |
| RD_854513777963_000 | computation | Reference Data From Materials Project: {formula:TiNi,spaceGroup:Pm-3m,id:mp-571} |
| RD_854518166628_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:P2_1/m,id:mp-568927} |
| RD_854546505874_000 | computation | Reference Data From Materials Project: {formula:Tm2CoOs,spaceGroup:Fm-3m,id:mp-865303} |
| RD_854586500276_000 | computation | Reference Data From Materials Project: {formula:KNiIO6,spaceGroup:P312,id:mp-557733} |
| RD_854593098654_000 | computation | Reference Data From Materials Project: {formula:CaFeSn(PO4)3,spaceGroup:R3c,id:mp-743601} |
| RD_854604348812_000 | computation | Reference Data From Materials Project: {formula:Cs2MnSe2,spaceGroup:Imcb,id:mp-573947} |
| RD_854609460050_000 | computation | Reference Data From Materials Project: {formula:Co2P2H4O9,spaceGroup:P2_1/c,id:mp-541410} |
| RD_854634417795_000 | computation | Reference Data From Materials Project: {formula:MgTi2O5,spaceGroup:Cmcm,id:mp-28232} |
| RD_854638987585_000 | computation | Reference Data From Materials Project: {formula:CaCdAu2,spaceGroup:Fm-3m,id:mp-866010} |
| RD_854640372457_000 | computation | Reference Data From Materials Project: {formula:Rb3CoO2,spaceGroup:Pcmn,id:mp-31578} |
| RD_854648120981_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P-1,id:mp-625316} |
| RD_854712689831_000 | computation | Reference Data From Materials Project: {formula:NaVO3,spaceGroup:Pmcn,id:mp-567447} |
| RD_854713355614_000 | computation | Reference Data From Materials Project: {formula:Na2O2,spaceGroup:P-62m,id:mp-2340} |
| RD_854715970543_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P2_1/c,id:mp-540225} |
| RD_854718916746_000 | computation | Reference Data From Materials Project: {formula:ThAl,spaceGroup:Cmcm,id:mp-178} |
| RD_854725714368_000 | computation | Reference Data From Materials Project: {formula:SiTe2,spaceGroup:P-3m1,id:mp-2755} |
| RD_854726791271_000 | computation | Reference Data From Materials Project: {formula:RbSbS(O2F)2,spaceGroup:P2_1nb,id:mp-554732} |
| RD_854749784041_000 | computation | Reference Data From Materials Project: {formula:CaPAu,spaceGroup:P6_3/mmc,id:mp-10677} |
| RD_854768680019_000 | computation | Reference Data From Materials Project: {formula:MnCr2Fe3(PO4)6,spaceGroup:R3,id:mp-776060} |
| RD_854782762424_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2Nb2P2O17,spaceGroup:P-3m1,id:mp-556637} |
| RD_854794628366_000 | computation | Reference Data From Materials Project: {formula:ThRh3,spaceGroup:Pm-3m,id:mp-2509} |
| RD_854798148563_000 | computation | Reference Data From Materials Project: {formula:CdSnO3,spaceGroup:R-3,id:mp-754329} |
| RD_854812680740_000 | computation | Reference Data From Materials Project: {formula:K3CoPCO7,spaceGroup:P2_1/m,id:mp-773278} |
| RD_854819995517_000 | computation | Reference Data From Materials Project: {formula:K4MnMo4O15,spaceGroup:P-3,id:mp-616059} |
| RD_854821294017_000 | computation | Reference Data From Materials Project: {formula:Ba2TeP2O9,spaceGroup:P-1,id:mp-560742} |
| RD_854823867588_000 | computation | Reference Data From Materials Project: {formula:LiB,spaceGroup:Pmcn,id:mp-16726} |
| RD_854834284352_000 | computation | Reference Data From Materials Project: {formula:Ba3Bi(ClO)3,spaceGroup:Pnma,id:mp-556855} |
| RD_854836790409_000 | computation | Reference Data From Materials Project: {formula:CrIrO4,spaceGroup:Cmmm,id:mp-769670} |
| RD_854845480012_000 | computation | Reference Data From Materials Project: {formula:Sr3W2O9,spaceGroup:R-3c,id:mp-769815} |
| RD_854852929082_000 | computation | Reference Data From Materials Project: {formula:TaP2Se2Cl5,spaceGroup:P2_1/c,id:mp-571250} |
| RD_854856844660_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_854860137936_000 | computation | Reference Data From Materials Project: {formula:CeSbO3,spaceGroup:Fd-3m,id:mp-38685} |
| RD_854887385081_000 | computation | Reference Data From Materials Project: {formula:AlAsO4,spaceGroup:I-4,id:mp-7849} |
| RD_854901086908_000 | computation | Reference Data From Materials Project: {formula:La7Os4C9,spaceGroup:C2/m,id:mp-570292} |
| RD_854901955967_000 | computation | Reference Data From Materials Project: {formula:Pr6Cd4Pd13,spaceGroup:Im-3m,id:mp-569508} |
| RD_854923102279_000 | computation | Reference Data From Materials Project: {formula:Th2CrN3,spaceGroup:Immm,id:mp-12584} |
| RD_854931675245_000 | computation | Reference Data From Materials Project: {formula:Yb2InPd2,spaceGroup:P4/mbm,id:mp-21267} |
| RD_854962411461_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_854963087114_000 | computation | Reference Data From Materials Project: {formula:BaSeO3,spaceGroup:P2_1/m,id:mp-6989} |
| RD_854976956325_000 | computation | Reference Data From Materials Project: {formula:Sr3MgRhO6,spaceGroup:R-3c,id:mp-16984} |
| RD_854985335203_000 | computation | Reference Data From Materials Project: {formula:Cu2HgI4,spaceGroup:P-42m,id:mp-568598} |
| RD_854987584785_000 | computation | Reference Data From Materials Project: {formula:PO2,spaceGroup:C2/c,id:mp-562065} |
| RD_854996195159_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Ia3,id:mp-168} |
| RD_854996616697_000 | computation | Reference Data From Materials Project: {formula:YZnAsO,spaceGroup:P4/nmm,id:mp-546011} |
| RD_855003421060_000 | computation | Reference Data From Materials Project: {formula:Nd(NiGe)2,spaceGroup:I4/mmm,id:mp-4302} |
| RD_855011328239_000 | computation | Reference Data From Materials Project: {formula:Y2AgIr,spaceGroup:Fm-3m,id:mp-866160} |
| RD_855020278415_000 | computation | Reference Data From Materials Project: {formula:K4Sb2O3,spaceGroup:P6_3mc,id:mp-29696} |
| RD_855035195075_000 | computation | Reference Data From Materials Project: {formula:VHO2,spaceGroup:Pbnm,id:mp-626796} |
| RD_855041668152_000 | computation | Reference Data From Materials Project: {formula:BaTm2O4,spaceGroup:Cmcm,id:mp-752684} |
| RD_855049714321_000 | computation | Reference Data From Materials Project: {formula:Li4FeCu3O8,spaceGroup:R-3m,id:mp-771812} |
| RD_855054256540_000 | computation | Reference Data From Materials Project: {formula:LiFe8(BO3)8,spaceGroup:P1,id:mp-850498} |
| RD_855060043044_000 | computation | Reference Data From Materials Project: {formula:NdP2H9O10,spaceGroup:Pbnn,id:mp-23970} |
| RD_855064125170_000 | computation | Reference Data From Materials Project: {formula:Sc2Te3,spaceGroup:P-1,id:mp-685069} |
| RD_855102510247_000 | computation | Reference Data From Materials Project: {formula:PaCdAu2,spaceGroup:Fm-3m,id:mp-861973} |
| RD_855135274385_000 | computation | Reference Data From Materials Project: {formula:Dy5Pb3,spaceGroup:P6_3/mcm,id:mp-569760} |
| RD_855136441908_000 | computation | Reference Data From Materials Project: {formula:KrF2,spaceGroup:I4/mmm,id:mp-30009} |
| RD_855151505107_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_855156455652_000 | computation | Reference Data From Materials Project: {formula:Li4Cr5Sn3O16,spaceGroup:Cm,id:mp-770671} |
| RD_855161475172_000 | computation | Reference Data From Materials Project: {formula:Ba2B2O5,spaceGroup:P-1,id:mp-753413} |
| RD_855163155526_000 | computation | NbNi in AFLOW crystal prototype A3B_tI8_139_ad_b (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_855179374285_000 | computation | Reference Data From Materials Project: {formula:Zr5GaSn3,spaceGroup:P6_3/mcm,id:mp-31207} |
| RD_855211674403_000 | computation | Reference Data From Materials Project: {formula:Sc2Pt,spaceGroup:Pmnb,id:mp-11550} |
| RD_855222448602_000 | computation | Reference Data From Materials Project: {formula:Dy3Se4,spaceGroup:I-43d,id:mp-571400} |
| RD_855244993139_000 | computation | Reference Data From Materials Project: {formula:HfFe2,spaceGroup:Fd-3m,id:mp-333} |
| RD_855268641625_000 | computation | Reference Data From Materials Project: {formula:KPH3O4F,spaceGroup:P2_1/c,id:mp-761185} |
| RD_855286063619_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_855303630636_000 | computation | Reference Data From Materials Project: {formula:LuGaO3,spaceGroup:Pbnm,id:mp-755792} |
| RD_855311276850_000 | computation | Reference Data From Materials Project: {formula:Sb2Te3MoC4(OF3)4,spaceGroup:Pmcn,id:mp-579505} |
| RD_855334857613_000 | computation | Reference Data From Materials Project: {formula:LiCoO2,spaceGroup:P6_3mc,id:mp-765899} |
| RD_855342550737_000 | computation | Reference Data From Materials Project: {formula:Ba3Sn2S7,spaceGroup:P2_1/c,id:mp-556291} |
| RD_855356444552_000 | computation | Reference Data From Materials Project: {formula:AlMoP2O9,spaceGroup:P4/ncc,id:mp-565804} |
| RD_855362001050_000 | computation | Reference Data From Materials Project: {formula:Mn3CoO8,spaceGroup:P6_3mc,id:mp-773167} |
| RD_855364286549_000 | computation | Reference Data From Materials Project: {formula:Nb10Se40I3,spaceGroup:P4/mcc,id:mp-569026} |
| RD_855384371854_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_855396862807_000 | computation | Reference Data From Materials Project: {formula:Lu(BC)2,spaceGroup:P4/mbm,id:mp-10858} |
| RD_855406796848_000 | computation | Reference Data From Materials Project: {formula:Sr5(ReO3)12,spaceGroup:P1,id:mp-758599} |
| RD_855409771814_000 | computation | Reference Data From Materials Project: {formula:Ca14MnBi11,spaceGroup:I4_1/acd,id:mp-570149} |
| RD_855426156212_000 | computation | Reference Data From Materials Project: {formula:Cu3P,spaceGroup:P-3m1,id:mp-7540} |
| RD_855440754080_000 | computation | Reference Data From Materials Project: {formula:RbHfAgTe3,spaceGroup:P2_1/m,id:mp-9780} |
| RD_855442038240_000 | computation | Reference Data From Materials Project: {formula:Yb2SnHg,spaceGroup:Fm-3m,id:mp-864789} |
| RD_855458636428_000 | computation | Reference Data From Materials Project: {formula:LaAs,spaceGroup:Fm-3m,id:mp-708} |
| RD_855504650257_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_855535956782_000 | computation | AlFe in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_855541932435_000 | computation | Reference Data From Materials Project: {formula:Mn3GeC,spaceGroup:Pm-3m,id:mp-20180} |
| RD_855562542430_000 | computation | Reference Data From Materials Project: {formula:Cs3As7,spaceGroup:Pbca,id:mp-573631} |
| RD_855567074721_000 | computation | Reference Data From Materials Project: {formula:Ba(WO3)6,spaceGroup:P6mm,id:mp-765995} |
| RD_855583313675_000 | computation | Reference Data From Materials Project: {formula:K(V5S8)2,spaceGroup:P2/c,id:mp-27889} |
| RD_855594882652_000 | computation | Reference Data From Materials Project: {formula:TaO,spaceGroup:Fm-3m,id:mp-1895} |
| RD_855598407952_000 | computation | Reference Data From Materials Project: {formula:HfSCl6O,spaceGroup:P2_1/c,id:mp-557792} |
| RD_855623510674_000 | computation | Reference Data From Materials Project: {formula:CrCuO4,spaceGroup:Ccmm,id:mp-504927} |
| RD_855634328689_000 | computation | Reference Data From Materials Project: {formula:Na2BeGeO4,spaceGroup:P2_1/c,id:mp-18197} |
| RD_855635656577_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} |