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_259871257395_000 | computation | Reference Data From Materials Project: {formula:RbPr6(CI6)2,spaceGroup:P-1,id:mp-567940} |
| RD_259871482537_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:R-3m,id:mp-25476} |
| RD_259877416852_000 | computation | Reference Data From Materials Project: {formula:Fe3Pd,spaceGroup:Pm-3m,id:mp-30635} |
| RD_259952111630_000 | computation | Reference Data From Materials Project: {formula:CrReO4,spaceGroup:C2/m,id:mp-31628} |
| RD_259970129806_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pd,spaceGroup:Fm-3m,id:mp-30817} |
| RD_259972134791_000 | computation | Reference Data From Materials Project: {formula:SrCaSn,spaceGroup:F-43m,id:mp-962065} |
| RD_259994224969_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-762297} |
| RD_260043202638_000 | computation | Reference Data From Materials Project: {formula:Zr5ZnSb3,spaceGroup:P6_3/mcm,id:mp-10870} |
| RD_260092286985_000 | computation | Reference Data From Materials Project: {formula:LiFe4(PO4)3,spaceGroup:Cc,id:mp-762673} |
| RD_260096858972_000 | computation | Reference Data From Materials Project: {formula:Ba6Ge25,spaceGroup:P4_132,id:mp-569965} |
| RD_260097577323_000 | computation | Reference Data From Materials Project: {formula:Li3Co(BO2)5,spaceGroup:P-1,id:mp-770196} |
| RD_260136397952_000 | computation | Reference Data From Materials Project: {formula:H2CS3,spaceGroup:P2_1/c,id:mp-28399} |
| RD_260139219036_000 | computation | Hg in AFLOW crystal prototype A_hR1_166_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_260141626580_000 | computation | Reference Data From Materials Project: {formula:Cr2PO5,spaceGroup:C2/c,id:mp-772350} |
| RD_260147809587_000 | computation | Reference Data From Materials Project: {formula:Ba2ScSbO6,spaceGroup:Fm-3m,id:mp-20709} |
| RD_260171347908_000 | computation | Reference Data From Materials Project: {formula:NpIr2,spaceGroup:Fd-3m,id:mp-2149} |
| RD_260171559002_000 | computation | Reference Data From Materials Project: {formula:TbBaMn2O5,spaceGroup:P4/mmm,id:mp-868118} |
| RD_260173507611_000 | computation | Reference Data From Materials Project: {formula:Ca(GdS2)2,spaceGroup:I-42d,id:mp-36358} |
| RD_260179558985_000 | computation | Reference Data From Materials Project: {formula:RbNa3SnO4,spaceGroup:I4_1/a,id:mp-556968} |
| RD_260180992149_000 | computation | Reference Data From Materials Project: {formula:PrSe2,spaceGroup:P2_1/c,id:mp-570205} |
| RD_260186040258_000 | computation | Reference Data From Materials Project: {formula:CaCu3(RuO3)4,spaceGroup:Im3,id:mp-6036} |
| RD_260206027827_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Cmmm,id:mp-866818} |
| RD_260214631583_000 | computation | Reference Data From Materials Project: {formula:Cs2HgO2,spaceGroup:I4/mmm,id:mp-7232} |
| RD_260217248949_000 | computation | Reference Data From Materials Project: {formula:NdTa3O9,spaceGroup:P2_1/m,id:mp-28653} |
| RD_260289055313_000 | computation | Reference Data From Materials Project: {formula:In4Br7,spaceGroup:R-3m,id:mp-568692} |
| RD_260300936670_000 | computation | Reference Data From Materials Project: {formula:Mg2Si,spaceGroup:Fm-3m,id:mp-1367} |
| RD_260320362376_000 | computation | Reference Data From Materials Project: {formula:LiB3H3SeO9,spaceGroup:Pbcn,id:mp-849266} |
| RD_260350346301_000 | computation | MnO in AFLOW crystal prototype AB2_tP6_136_a_f (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_260352144452_000 | computation | Reference Data From Materials Project: {formula:LiTi2V3O10,spaceGroup:P1,id:mp-768019} |
| RD_260365486918_000 | computation | Reference Data From Materials Project: {formula:In2S3,spaceGroup:R-3c,id:mp-22375} |
| RD_260371052131_000 | computation | Reference Data From Materials Project: {formula:YbCd3,spaceGroup:Fm-3m,id:mp-865366} |
| RD_260377120278_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2O7,spaceGroup:P-1,id:mp-772666} |
| RD_260410903235_000 | computation | Reference Data From Materials Project: {formula:HgBrO3,spaceGroup:C2/c,id:mp-27994} |
| RD_260420578504_000 | computation | Reference Data From Materials Project: {formula:BaLaI5,spaceGroup:P1,id:mp-756745} |
| RD_260435202496_000 | computation | Reference Data From Materials Project: {formula:KEr2F7,spaceGroup:P2_1nb,id:mp-27925} |
| RD_260440438404_000 | computation | Reference Data From Materials Project: {formula:Sc16O15,spaceGroup:R-3m,id:mp-759946} |
| RD_260469134431_000 | computation | Reference Data From Materials Project: {formula:K2ZrSi2O7,spaceGroup:P2_1/c,id:mp-559489} |
| RD_260481103848_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (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_260505849840_000 | computation | Reference Data From Materials Project: {formula:Rb2PrO3,spaceGroup:Pmcn,id:mp-752428} |
| RD_260524343439_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_260544754936_000 | computation | Reference Data From Materials Project: {formula:BiI,spaceGroup:C2/m,id:mp-568388} |
| RD_260559323073_000 | computation | Reference Data From Materials Project: {formula:Sc3C4,spaceGroup:P4/mnc,id:mp-28733} |
| RD_260566252033_000 | computation | Reference Data From Materials Project: {formula:BaBi4O7,spaceGroup:Cm,id:mp-675450} |
| RD_260581178677_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3c,id:mp-556027} |
| RD_260588480085_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:I4/mmm,id:mp-850274} |
| RD_260594448054_000 | computation | Reference Data From Materials Project: {formula:Fe7O9,spaceGroup:P1,id:mp-705558} |
| RD_260600989464_000 | computation | Reference Data From Materials Project: {formula:Ba2TmRuO6,spaceGroup:Fm-3m,id:mp-12729} |
| RD_260611885935_000 | computation | Reference Data From Materials Project: {formula:CeInPt,spaceGroup:P-62m,id:mp-640922} |
| RD_260657615433_000 | computation | Reference Data From Materials Project: {formula:Mg5(HO3)2,spaceGroup:P-3m1,id:mp-30241} |
| RD_260666047390_000 | computation | Reference Data From Materials Project: {formula:SmGa3,spaceGroup:P6_3/mmc,id:mp-867143} |
| RD_260674579313_000 | computation | Reference Data From Materials Project: {formula:K2NaInF6,spaceGroup:Fm-3m,id:mp-6686} |
| RD_260709135448_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_799772392864_000 and ClusterEnergyAndForces_3atom_Si__TE_799772392864_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_260772222648_000 | computation | Reference Data From Materials Project: {formula:Cd(GaO2)2,spaceGroup:Fd-3m,id:mp-3443} |
| RD_260787015095_000 | computation | Reference Data From Materials Project: {formula:YGaRh2,spaceGroup:Fm-3m,id:mp-866156} |
| RD_260826123035_000 | computation | Reference Data From Materials Project: {formula:Hg2Pt2O7,spaceGroup:Fd-3m,id:mp-755465} |
| RD_260833236109_000 | computation | Reference Data From Materials Project: {formula:KCo2As2HO8,spaceGroup:P2/c,id:mp-746371} |
| RD_260835752804_000 | computation | Reference Data From Materials Project: {formula:Li2GaIr,spaceGroup:Fm-3m,id:mp-570528} |
| RD_260868629004_000 | computation | Reference Data From Materials Project: {formula:PmDyMg2,spaceGroup:Fm-3m,id:mp-862902} |
| RD_260883519585_000 | computation | Reference Data From Materials Project: {formula:Mo2P2O11,spaceGroup:Pmcn,id:mp-637201} |
| RD_260903948499_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:Pb2n,id:mp-764237} |
| RD_260917448132_000 | computation | Reference Data From Materials Project: {formula:LaPt5,spaceGroup:P6/mmm,id:mp-1832} |
| RD_260960503957_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:P2_1/m,id:mp-776630} |
| RD_260966361910_000 | computation | Reference Data From Materials Project: {formula:Dy2Hf2(MoO4)7,spaceGroup:C2/c,id:mp-565245} |
| RD_260966887796_000 | computation | Reference Data From Materials Project: {formula:K5Nb(CN)8,spaceGroup:I-4,id:mp-569711} |
| RD_260968938996_000 | computation | Reference Data From Materials Project: {formula:CeNi3,spaceGroup:P6_3/mmc,id:mp-580354} |
| RD_260970599981_000 | computation | Reference Data From Materials Project: {formula:AgMo3(PO7)2,spaceGroup:P2_1/m,id:mp-25081} |
| RD_260988386577_000 | computation | Reference Data From Materials Project: {formula:Lu5Ni19B6,spaceGroup:P6/mmm,id:mp-8531} |
| RD_260992269684_000 | computation | Reference Data From Materials Project: {formula:Te2Pt,spaceGroup:P-3m1,id:mp-399} |
| RD_260993504728_000 | computation | Reference Data From Materials Project: {formula:Li6Mo2O7,spaceGroup:P2mb,id:mp-690581} |
| RD_261010955062_000 | computation | Reference Data From Materials Project: {formula:Ge3As4,spaceGroup:P-43m,id:mp-569600} |
| RD_261015640304_000 | computation | Reference Data From Materials Project: {formula:Cs2Cu3(P2O7)2,spaceGroup:P2_1/c,id:mp-638252} |
| RD_261036971531_000 | computation | Reference Data From Materials Project: {formula:LiMnV(P2O7)2,spaceGroup:P1,id:mp-764622} |
| RD_261055010117_000 | computation | Reference Data From Materials Project: {formula:Na3As,spaceGroup:P6_3cm,id:mp-655} |
| RD_261057729947_000 | computation | Reference Data From Materials Project: {formula:PbCl2,spaceGroup:Pmnb,id:mp-23291} |
| RD_261061724653_000 | computation | Reference Data From Materials Project: {formula:H4BrN,spaceGroup:P-43m,id:mp-36248} |
| RD_261072249805_000 | computation | Reference Data From Materials Project: {formula:NbCu3S4,spaceGroup:P-43m,id:mp-5621} |
| RD_261092949344_000 | computation | CaSi in AFLOW crystal prototype A14B19_hR66_167_b2cef_2ce2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_261103403170_000 | computation | Reference Data From Materials Project: {formula:Y2Sn2O7,spaceGroup:Fd-3m,id:mp-3370} |
| RD_261141592996_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2O5,spaceGroup:P2_1/c,id:mp-772972} |
| RD_261141748809_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_261145633588_000 | computation | Reference Data From Materials Project: {formula:In6ReO12,spaceGroup:R-3,id:mp-13192} |
| RD_261160516674_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe2P6WO24,spaceGroup:R3,id:mp-763340} |
| RD_261164860843_000 | computation | Reference Data From Materials Project: {formula:PmInHg2,spaceGroup:Fm-3m,id:mp-862919} |
| RD_261165969459_000 | computation | Reference Data From Materials Project: {formula:Tb3SbO7,spaceGroup:C222_1,id:mp-755277} |
| RD_261167591803_000 | computation | Reference Data From Materials Project: {formula:Sr(GeRu)2,spaceGroup:I4/mmm,id:mp-19787} |
| RD_261203645175_000 | computation | Reference Data From Materials Project: {formula:LiZnCr3(SO4)6,spaceGroup:P1,id:mp-769549} |
| RD_261205227447_000 | computation | Reference Data From Materials Project: {formula:K3Ce2(NO3)9,spaceGroup:P4_132,id:mp-667318} |
| RD_261215791461_000 | computation | Reference Data From Materials Project: {formula:La2Co3,spaceGroup:Cmce,id:mp-569054} |
| RD_261235948919_000 | computation | Reference Data From Materials Project: {formula:NaHO,spaceGroup:P2_1,id:mp-626000} |
| RD_261240533068_000 | computation | Reference Data From Materials Project: {formula:SrCr2O4,spaceGroup:Pnmm,id:mp-562321} |
| RD_261244494552_000 | computation | Reference Data From Materials Project: {formula:Ga3NO3,spaceGroup:Pm,id:mp-778064} |
| RD_261249324087_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:R-3,id:mp-850484} |
| RD_261269902828_000 | computation | Reference Data From Materials Project: {formula:MnCrRe,spaceGroup:F-43m,id:mp-631383} |
| RD_261278706442_000 | computation | AlCr in AFLOW crystal prototype A8B5_hR26_160_a3bc_a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_261282752688_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:I-43d,id:mp-11607} |
| RD_261283256599_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cu3(SbO8)2,spaceGroup:P1,id:mp-775279} |
| RD_261303521726_000 | computation | Reference Data From Materials Project: {formula:GdInPd,spaceGroup:P-62m,id:mp-20224} |
| RD_261313172286_000 | computation | Reference Data From Materials Project: {formula:ZnPH4NO4,spaceGroup:P6_3,id:mp-759413} |
| RD_261316853886_000 | computation | Reference Data From Materials Project: {formula:Li2Cr4O13,spaceGroup:P2_1/c,id:mp-772323} |
| RD_261329124976_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:P-1,id:mp-31584} |
| RD_261330618260_000 | computation | Reference Data From Materials Project: {formula:Li11Ti8Fe5O32,spaceGroup:P1,id:mp-769463} |
| RD_261338195161_000 | computation | Reference Data From Materials Project: {formula:Tl3Ir(NO2)6,spaceGroup:Fm-3m,id:mp-20116} |
| RD_261349295853_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_589760707034_000 and ClusterEnergyAndForces_3atom_Si__TE_589760707034_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_261365218560_000 | computation | Reference Data From Materials Project: {formula:LuVO4,spaceGroup:I4_1/amd,id:mp-18993} |
| RD_261371691201_000 | computation | Reference Data From Materials Project: {formula:Nd(AlGe)2,spaceGroup:P-3m1,id:mp-10581} |
| RD_261431713413_000 | computation | Reference Data From Materials Project: {formula:CaMnSb2,spaceGroup:Pmcn,id:mp-21131} |
| RD_261457440460_000 | computation | Reference Data From Materials Project: {formula:VAuS2,spaceGroup:P6_3/mmc,id:mp-11193} |
| RD_261461745769_000 | computation | Reference Data From Materials Project: {formula:Li3Nd2(BO3)3,spaceGroup:P2_1/c,id:mp-15362} |
| RD_261485427529_000 | computation | Reference Data From Materials Project: {formula:Sr(Ag3O2)2,spaceGroup:Pnan,id:mp-27352} |
| RD_261512182962_000 | computation | Reference Data From Materials Project: {formula:SbO2F,spaceGroup:Cc,id:mp-752561} |
| RD_261526493129_000 | computation | Reference Data From Materials Project: {formula:Li3ZnFe2(PO4)3,spaceGroup:Pm,id:mp-849427} |
| RD_261534715420_000 | computation | Be 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': 0} |
| RD_261541220924_000 | computation | Reference Data From Materials Project: {formula:Li6Cr3Sb(PO4)6,spaceGroup:P1,id:mp-762153} |
| RD_261548460585_000 | computation | Reference Data From Materials Project: {formula:Li3B2SbO6,spaceGroup:P-1,id:mp-770402} |
| RD_261556396380_000 | computation | Reference Data From Materials Project: {formula:AlV3,spaceGroup:Pm-3n,id:mp-1387} |
| RD_261577123069_000 | computation | Reference Data From Materials Project: {formula:Ti6Tl5AgSe27,spaceGroup:P31c,id:mp-570021} |
| RD_261591261865_000 | computation | Reference Data From Materials Project: {formula:TmB2C,spaceGroup:P4_2/mbc,id:mp-15604} |
| RD_261598625120_000 | computation | Reference Data From Materials Project: {formula:V(SiO3)2,spaceGroup:P-1,id:mp-767338} |
| RD_261618928172_000 | computation | Reference Data From Materials Project: {formula:CuS2,spaceGroup:C2,id:mp-684604} |
| RD_261634669931_000 | computation | Reference Data From Materials Project: {formula:LiCr3O4,spaceGroup:C2/m,id:mp-774235} |
| RD_261635109256_000 | computation | Reference Data From Materials Project: {formula:Lu2Fe3Si5,spaceGroup:P4/mnc,id:mp-541557} |
| RD_261652064849_000 | computation | Reference Data From Materials Project: {formula:Ga2Pb2S5,spaceGroup:Pcab,id:mp-557672} |
| RD_261658844415_000 | computation | Reference Data From Materials Project: {formula:Li5Cu5(SnO6)2,spaceGroup:C2,id:mp-770470} |
| RD_261663981137_000 | computation | Reference Data From Materials Project: {formula:Ho12Co7,spaceGroup:P2_1/c,id:mp-30969} |
| RD_261667992109_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_608731022387_000 and ClusterEnergyAndForces_5atom_Si__TE_608731022387_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_261668999798_000 | computation | Reference Data From Materials Project: {formula:V5N4O,spaceGroup:I4/m,id:mp-691129} |
| RD_261710819130_000 | computation | Reference Data From Materials Project: {formula:Ni3(P2O7)2,spaceGroup:P-1,id:mp-853220} |
| RD_261714201261_000 | computation | Reference Data From Materials Project: {formula:Hg(IO3)2,spaceGroup:P2_1,id:mp-23407} |
| RD_261720370608_000 | computation | Reference Data From Materials Project: {formula:ScCd,spaceGroup:Pm-3m,id:mp-1211} |
| RD_261720961538_000 | computation | Reference Data From Materials Project: {formula:Ca3Ti2AlSi3O14F,spaceGroup:P-1,id:mp-43094} |
| RD_261731539347_000 | computation | Reference Data From Materials Project: {formula:Tb(BiO2)3,spaceGroup:I2_13,id:mp-757715} |
| RD_261766031649_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Fe, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-136) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_261780695789_000 | computation | Reference Data From Materials Project: {formula:LiCoF3,spaceGroup:P3,id:mp-764370} |
| RD_261784813313_000 | computation | MgSi 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_GGA'], 'ldau_type': 0} |
| RD_261789010651_000 | computation | Reference Data From Materials Project: {formula:Mg2Si,spaceGroup:Fm-3m,id:mp-1367} |
| RD_261796055945_000 | computation | Reference Data From Materials Project: {formula:Yb15Mg5Ge16,spaceGroup:Pc,id:mp-686293} |
| RD_261820908426_000 | computation | Reference Data From Materials Project: {formula:EuTl2Pd,spaceGroup:Cmcm,id:mp-3891} |
| RD_261830284282_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-781610} |
| RD_261832754821_000 | computation | Reference Data From Materials Project: {formula:RbHfF5,spaceGroup:Cmce,id:mp-30320} |
| RD_261842694864_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3ClO12,spaceGroup:P-43n,id:mp-556886} |
| RD_261846678892_000 | computation | Cr 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_261848023862_000 | computation | Reference Data From Materials Project: {formula:K2Th(MoO4)3,spaceGroup:C2/c,id:mp-566934} |
| RD_261848437356_000 | computation | Reference Data From Materials Project: {formula:GaCo,spaceGroup:Pm-3m,id:mp-1121} |
| RD_261860817629_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:Im-3m,id:mp-63} |
| RD_261869352423_000 | computation | Reference Data From Materials Project: {formula:La3SiBr3,spaceGroup:I4_132,id:mp-29995} |
| RD_261889406154_000 | computation | Reference Data From Materials Project: {formula:SiAg8(SO2)2,spaceGroup:I4_1/amd,id:mp-559745} |
| RD_261899236852_000 | computation | Reference Data From Materials Project: {formula:GaRe2(CO)9,spaceGroup:I4_1/a,id:mp-650814} |
| RD_261911582440_000 | computation | Reference Data From Materials Project: {formula:PrBr3,spaceGroup:P6_3/m,id:mp-23221} |
| RD_261912379930_000 | computation | Reference Data From Materials Project: {formula:Zr3(Cu2Ge)2,spaceGroup:P-62m,id:mp-15985} |
| RD_261920099052_000 | computation | Reference Data From Materials Project: {formula:YbCo3B2,spaceGroup:P6/mmm,id:mp-10058} |
| RD_261922957323_000 | computation | Reference Data From Materials Project: {formula:LiCdAu2,spaceGroup:Fm-3m,id:mp-867877} |
| RD_261938159876_000 | computation | Reference Data From Materials Project: {formula:NaHSeO4,spaceGroup:P2_1/c,id:mp-644302} |
| RD_261939483786_000 | computation | Reference Data From Materials Project: {formula:LiCu2PO4,spaceGroup:P1,id:mp-773136} |
| RD_261940100738_000 | computation | Reference Data From Materials Project: {formula:NdH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-738618} |
| RD_261971171489_000 | computation | Reference Data From Materials Project: {formula:K2Be2O3,spaceGroup:P2_1/c,id:mp-754587} |
| RD_261986347077_000 | computation | Reference Data From Materials Project: {formula:Co(HO)2,spaceGroup:P1,id:mp-626708} |
| RD_262005947888_000 | computation | Reference Data From Materials Project: {formula:TiCrAg,spaceGroup:F-43m,id:mp-631575} |
| RD_262023275757_000 | computation | Reference Data From Materials Project: {formula:CsMoPO6,spaceGroup:Fddd,id:mp-25074} |
| RD_262055631548_000 | computation | Reference Data From Materials Project: {formula:Cu6OF11,spaceGroup:P1,id:mp-779105} |
| RD_262064409448_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:Fm-3m,id:mp-8633} |
| RD_262070544198_000 | computation | Reference Data From Materials Project: {formula:LiInGe,spaceGroup:F-43m,id:mp-16343} |
| RD_262083216100_000 | computation | Reference Data From Materials Project: {formula:Li11Ti4Fe9O32,spaceGroup:P1,id:mp-771347} |
| RD_262086029408_000 | computation | CPt in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_262088715714_000 | computation | Reference Data From Materials Project: {formula:MnTlO3,spaceGroup:Pnma,id:mp-770870} |
| RD_262088754607_000 | computation | Reference Data From Materials Project: {formula:TmInAg2,spaceGroup:Fm-3m,id:mp-569440} |
| RD_262107011577_000 | computation | Reference Data From Materials Project: {formula:ThCdPt2,spaceGroup:Fm-3m,id:mp-861644} |
| RD_262131855938_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:P4_2/mbc,id:mp-672241} |
| RD_262134603331_000 | computation | Reference Data From Materials Project: {formula:Sr2Ga2S5,spaceGroup:Pcab,id:mp-14680} |
| RD_262134800366_000 | computation | Reference Data From Materials Project: {formula:TlCoBi,spaceGroup:F-43m,id:mp-631546} |
| RD_262141458074_000 | computation | Reference Data From Materials Project: {formula:SrTe3O8,spaceGroup:P4_2/m,id:mp-3252} |
| RD_262147352399_000 | computation | Reference Data From Materials Project: {formula:La16Cu8O31,spaceGroup:P1,id:mp-758138} |
| RD_262170377352_000 | computation | Reference Data From Materials Project: {formula:Dy2TiO5,spaceGroup:Cmcm,id:mp-756750} |
| RD_262171613055_000 | computation | Reference Data From Materials Project: {formula:Rb3Zr2P5S18,spaceGroup:Cc,id:mp-561527} |
| RD_262188273641_000 | computation | Reference Data From Materials Project: {formula:Yb2Zn17,spaceGroup:R-3m,id:mp-568437} |
| RD_262201973242_000 | computation | Reference Data From Materials Project: {formula:LiNb2O4,spaceGroup:Pmnn,id:mp-758673} |
| RD_262237114137_000 | computation | Reference Data From Materials Project: {formula:SrNb2O4,spaceGroup:Pbcm,id:mp-768342} |
| RD_262269773268_000 | computation | Reference Data From Materials Project: {formula:BaB4O7,spaceGroup:Pbnm,id:mp-556974} |
| RD_262282870429_000 | computation | Reference Data From Materials Project: {formula:CoTeO3,spaceGroup:Pbnm,id:mp-19113} |
| RD_262294034950_000 | computation | Reference Data From Materials Project: {formula:LiMnV(P2O7)2,spaceGroup:P1,id:mp-764481} |
| RD_262295084873_000 | computation | Reference Data From Materials Project: {formula:Zn6Ni7Ge2,spaceGroup:Fd-3m,id:mp-30030} |
| RD_262316292820_000 | computation | Reference Data From Materials Project: {formula:HoZnRh,spaceGroup:Pmnb,id:mp-13380} |
| RD_262317095343_000 | computation | Reference Data From Materials Project: {formula:Ca3Hg,spaceGroup:Pm-3m,id:mp-571484} |
| RD_262327521815_000 | computation | Reference Data From Materials Project: {formula:MnCo(PO4)2,spaceGroup:R3,id:mp-771988} |
| RD_262338604133_000 | computation | Reference Data From Materials Project: {formula:Co3BiO8,spaceGroup:P4_332,id:mp-774284} |
| RD_262342246360_000 | computation | Reference Data From Materials Project: {formula:ZrC,spaceGroup:Fm-3m,id:mp-2795} |
| RD_262342309657_000 | computation | Reference Data From Materials Project: {formula:LiVP3(H7O8)2,spaceGroup:P1,id:mp-780313} |
| RD_262342534619_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(CoO3)2,spaceGroup:P-1,id:mp-778337} |
| RD_262344802372_000 | computation | Reference Data From Materials Project: {formula:LiMn3Al2(HO2)6,spaceGroup:P-1,id:mp-762475} |
| RD_262376325322_000 | computation | Reference Data From Materials Project: {formula:Ba4Sb4Se11,spaceGroup:Pnmn,id:mp-28238} |
| RD_262382359639_000 | computation | Reference Data From Materials Project: {formula:La2Pt2O7,spaceGroup:Fd-3m,id:mp-755026} |
| RD_262390856681_000 | computation | Reference Data From Materials Project: {formula:Cs2ZnCl4,spaceGroup:Pmnb,id:mp-540578} |
| RD_262395687788_000 | computation | Reference Data From Materials Project: {formula:Nb3CuO8,spaceGroup:P2_1/c,id:mp-27383} |
| RD_262478394909_000 | computation | Reference Data From Materials Project: {formula:C7SeNF5,spaceGroup:P2_1/c,id:mp-683911} |
| RD_262512755898_000 | computation | Reference Data From Materials Project: {formula:PrDyMg2,spaceGroup:Fm-3m,id:mp-862757} |
| RD_262537937286_000 | computation | Reference Data From Materials Project: {formula:Sr2CuClO2,spaceGroup:P3_121,id:mp-561243} |
| RD_262544537961_000 | computation | Reference Data From Materials Project: {formula:KBePt,spaceGroup:F-43m,id:mp-631464} |
| RD_262556861469_000 | computation | Reference Data From Materials Project: {formula:MnSO3,spaceGroup:P2_1/c,id:mp-504693} |
| RD_262563250720_000 | computation | Reference Data From Materials Project: {formula:Sr2MnZn2(AsO)2,spaceGroup:I4/mmm,id:mp-863942} |
| RD_262570911652_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccme,id:mp-600051} |
| RD_262573127436_000 | computation | BrNa 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_262593258370_000 | computation | Reference Data From Materials Project: {formula:Li2V3Si3O10,spaceGroup:C2/c,id:mp-767778} |
| RD_262594366553_000 | computation | Reference Data From Materials Project: {formula:LiV(Si2O5)3,spaceGroup:Cmce,id:mp-775301} |
| RD_262610436486_000 | computation | Reference Data From Materials Project: {formula:Ce6P17Pd6,spaceGroup:I-43m,id:mp-504776} |
| RD_262647672027_000 | computation | Reference Data From Materials Project: {formula:Li5V5Cr2O12,spaceGroup:C2,id:mp-774012} |
| RD_262665972443_000 | computation | Reference Data From Materials Project: {formula:ScAg,spaceGroup:Pm-3m,id:mp-11237} |
| RD_262677405790_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-567191} |
| RD_262686310981_000 | computation | Reference Data From Materials Project: {formula:Rb2Zr(IO3)6,spaceGroup:R-3,id:mp-560365} |
| RD_262687653541_000 | computation | Reference Data From Materials Project: {formula:FeSnRu2,spaceGroup:Fm-3m,id:mp-636599} |
| RD_262689458764_000 | computation | AlO in AFLOW crystal prototype A2B3_oP20_60_d_cd (Rh2S3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_262700298508_000 | computation | Reference Data From Materials Project: {formula:Cs2SnS14,spaceGroup:P2_1/c,id:mp-505141} |
| RD_262716935474_000 | computation | Reference Data From Materials Project: {formula:FeC3SeO3,spaceGroup:P-1,id:mp-616539} |
| RD_262721990653_000 | computation | Se in AFLOW crystal prototype A_hR1_166_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_262734046028_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:P2_12_12,id:mp-626155} |
| RD_262750559484_000 | computation | Reference Data From Materials Project: {formula:LiNi2(SO4)3,spaceGroup:P2_1/c,id:mp-778860} |
| RD_262757389974_000 | computation | Reference Data From Materials Project: {formula:SmBrO,spaceGroup:P4/nmm,id:mp-29327} |
| RD_262761862632_000 | computation | Reference Data From Materials Project: {formula:Ba19Na29Li13,spaceGroup:F-43m,id:mp-569025} |
| RD_262765720299_000 | computation | Reference Data From Materials Project: {formula:CsCuCl3,spaceGroup:P6_3mc,id:mp-567366} |
| RD_262773869184_000 | computation | Reference Data From Materials Project: {formula:K3U3Si2O13,spaceGroup:P-62c,id:mp-558320} |
| RD_262774695892_000 | computation | Reference Data From Materials Project: {formula:Mn2NbP12,spaceGroup:C2/c,id:mp-17867} |
| RD_262776585781_000 | computation | Reference Data From Materials Project: {formula:Ag4GeO4,spaceGroup:P-1,id:mp-560342} |
| RD_262800170565_000 | computation | Reference Data From Materials Project: {formula:MoCl4,spaceGroup:P-31m,id:mp-569005} |
| RD_262809524355_000 | computation | Reference Data From Materials Project: {formula:YbPr11Se16,spaceGroup:P2_122_1,id:mp-531712} |
| RD_262811098094_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-774994} |
| RD_262811700066_000 | computation | Reference Data From Materials Project: {formula:Rb6Si10O23,spaceGroup:P-62m,id:mp-561189} |
| RD_262812293576_000 | computation | Reference Data From Materials Project: {formula:TiNbRe2,spaceGroup:Fm-3m,id:mp-865653} |
| RD_262815281136_000 | computation | Reference Data From Materials Project: {formula:Cs3HoO3,spaceGroup:C2/m,id:mp-753923} |
| RD_262831990400_000 | computation | Reference Data From Materials Project: {formula:CaGeO3,spaceGroup:P-1,id:mp-17761} |
| RD_262835172703_000 | computation | Reference Data From Materials Project: {formula:Ba2ZnWO6,spaceGroup:Fm-3m,id:mp-557382} |
| RD_262851782360_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-778882} |
| RD_262909607416_000 | computation | HMg in AFLOW crystal prototype A2B_cP12_205_c_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_262919545937_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(FeO3)2,spaceGroup:C2/m,id:mp-773292} |
| RD_262931147712_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_155066994090_000 and ClusterEnergyAndForces_5atom_Si__TE_155066994090_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_262933089080_000 | computation | Reference Data From Materials Project: {formula:Li2MnCoO4,spaceGroup:P2/m,id:mp-765529} |
| RD_262965692265_000 | computation | Reference Data From Materials Project: {formula:K3Ce2(NO3)9,spaceGroup:P4_132,id:mp-667318} |
| RD_262966962472_000 | computation | Reference Data From Materials Project: {formula:Ho5Si3B,spaceGroup:P6_3/mcm,id:mp-13235} |
| RD_262981632144_000 | computation | Reference Data From Materials Project: {formula:K2P2WO9,spaceGroup:C2/c,id:mp-565694} |
| RD_262989275593_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_263009148797_000 | computation | Reference Data From Materials Project: {formula:ScTe,spaceGroup:P6_3/mmc,id:mp-10026} |
| RD_263028376543_000 | computation | Reference Data From Materials Project: {formula:LiNiCO4,spaceGroup:P2_1/c,id:mp-763366} |
| RD_263034248216_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-766630} |
| RD_263053496006_000 | computation | Reference Data From Materials Project: {formula:Li4La3Nb12O36,spaceGroup:C2/m,id:mp-762374} |
| RD_263061488678_000 | computation | Reference Data From Materials Project: {formula:Sb(S8I)3,spaceGroup:R3m,id:mp-540656} |
| RD_263073150159_000 | computation | Reference Data From Materials Project: {formula:Li8Pb3,spaceGroup:R-3m,id:mp-27587} |
| RD_263075069803_000 | computation | Reference Data From Materials Project: {formula:LaMn3Ni2,spaceGroup:P6/mmm,id:mp-16857} |
| RD_263092205451_000 | computation | Reference Data From Materials Project: {formula:CuH6(NO)4,spaceGroup:P-1,id:mp-643052} |
| RD_263102415438_000 | computation | Reference Data From Materials Project: {formula:Na9Fe2O7,spaceGroup:Pca2_1,id:mp-19523} |
| RD_263103965161_000 | computation | Reference Data From Materials Project: {formula:YMgHg2,spaceGroup:Fm-3m,id:mp-866164} |
| RD_263106419190_000 | computation | Reference Data From Materials Project: {formula:Pr5NiPb3,spaceGroup:P6_3/mcm,id:mp-641069} |
| RD_263111454620_000 | computation | Reference Data From Materials Project: {formula:Sm5Si4,spaceGroup:Pnam,id:mp-567800} |
| RD_263120052623_000 | computation | Reference Data From Materials Project: {formula:ThFe3,spaceGroup:R-3m,id:mp-30638} |
| RD_263140911785_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ar, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-568145) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_263142936216_000 | computation | Reference Data From Materials Project: {formula:AsCF3,spaceGroup:P4_2/nmc,id:mp-27274} |
| RD_263145430045_000 | computation | Reference Data From Materials Project: {formula:Sm2ZnIr,spaceGroup:Fm-3m,id:mp-867182} |
| RD_263151876601_000 | computation | Reference Data From Materials Project: {formula:Li2S,spaceGroup:Pmnb,id:mp-1125} |
| RD_263165617546_000 | computation | Reference Data From Materials Project: {formula:Na2ZnH8(SO6)2,spaceGroup:P2_1/c,id:mp-23787} |
| RD_263174021454_000 | computation | Reference Data From Materials Project: {formula:Li7TaN4,spaceGroup:Pa3,id:mp-14753} |
| RD_263182755580_000 | computation | Reference Data From Materials Project: {formula:PrPtF7,spaceGroup:P2_1/c,id:mp-17446} |
| RD_263184363236_000 | computation | Reference Data From Materials Project: {formula:Sb2MoSe,spaceGroup:P2_1/c,id:mp-29912} |
| RD_263194004547_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF3,spaceGroup:Pmnb,id:mp-764580} |
| RD_263230961321_000 | computation | Reference Data From Materials Project: {formula:CrB4,spaceGroup:Immm,id:mp-27710} |
| RD_263283417388_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2OF5,spaceGroup:F222,id:mp-767181} |
| RD_263296821680_000 | computation | Reference Data From Materials Project: {formula:Zr9(In2Co)7,spaceGroup:Fm-3m,id:mp-610190} |
| RD_263309872362_000 | computation | Reference Data From Materials Project: {formula:Ho3Se4O12F,spaceGroup:P6_3mc,id:mp-561124} |
| RD_263322664457_000 | computation | Reference Data From Materials Project: {formula:ZrCl3,spaceGroup:P6_3/mcm,id:mp-22871} |
| RD_263346317448_000 | computation | Reference Data From Materials Project: {formula:Ba8Ta7O24,spaceGroup:P3m1,id:mp-773073} |
| RD_263349803591_000 | computation | Reference Data From Materials Project: {formula:CrAg(PS3)2,spaceGroup:P2/c,id:mp-557592} |
| RD_263375287208_000 | computation | Reference Data From Materials Project: {formula:Ti5Sb5O17,spaceGroup:Pc,id:mp-771317} |
| RD_263384112357_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:C2/m,id:mp-540069} |
| RD_263387193924_000 | computation | Reference Data From Materials Project: {formula:V2OF5,spaceGroup:P3_121,id:mp-778686} |
| RD_263392015913_000 | computation | Reference Data From Materials Project: {formula:NaSrBO3,spaceGroup:P2_1/c,id:mp-556695} |
| RD_263407287877_000 | computation | Reference Data From Materials Project: {formula:La14Mn13O42,spaceGroup:R-3,id:mp-868382} |
| RD_263420650650_000 | computation | Reference Data From Materials Project: {formula:Li4Ca(BO3)2,spaceGroup:Pmnn,id:mp-557467} |
| RD_263424877654_000 | computation | Reference Data From Materials Project: {formula:Dy3Ge4,spaceGroup:Cmc2_1,id:mp-612918} |
| RD_263450979867_000 | computation | Reference Data From Materials Project: {formula:Li12Mn2Fe3O16,spaceGroup:P1,id:mp-767746} |
| RD_263490602906_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:I-42m,id:mp-761325} |
| RD_263495725305_000 | computation | Reference Data From Materials Project: {formula:U(Al10V)2,spaceGroup:Fd-3m,id:mp-17188} |
| RD_263506795998_000 | computation | Reference Data From Materials Project: {formula:YIn,spaceGroup:Pm-3m,id:mp-22704} |
| RD_263520947317_000 | computation | Reference Data From Materials Project: {formula:K2TiF6,spaceGroup:P-3m1,id:mp-3970} |
| RD_263548366296_000 | computation | Reference Data From Materials Project: {formula:KRe3Os3(Se4Cl3)2,spaceGroup:P1,id:mp-720110} |
| RD_263549413451_000 | computation | Reference Data From Materials Project: {formula:YbPPt,spaceGroup:P-6m2,id:mp-9828} |
| RD_263558697612_000 | computation | Reference Data From Materials Project: {formula:GdTiO3,spaceGroup:Pbnm,id:mp-510278} |
| RD_263567540346_000 | computation | Reference Data From Materials Project: {formula:NaLiV(OF)2,spaceGroup:P2_1/m,id:mp-764851} |
| RD_263570093609_000 | computation | Reference Data From Materials Project: {formula:CdAu,spaceGroup:Pm-3m,id:mp-2757} |
| RD_263576039336_000 | computation | Reference Data From Materials Project: {formula:Lu(PO3)3,spaceGroup:R-3,id:mp-557585} |
| RD_263580365954_000 | computation | Reference Data From Materials Project: {formula:TaS2,spaceGroup:P-3m1,id:mp-1690} |
| RD_263603143850_000 | computation | Reference Data From Materials Project: {formula:Sr2C2N3,spaceGroup:P6_3/mmc,id:mp-720995} |
| RD_263623087789_000 | computation | Reference Data From Materials Project: {formula:Sr(AsRu)2,spaceGroup:I4/mmm,id:mp-4404} |
| RD_263634048229_000 | computation | Reference Data From Materials Project: {formula:YMg4Cu,spaceGroup:Cmmm,id:mp-570765} |
| RD_263635680313_000 | computation | Si 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': 0} |
| RD_263636041335_000 | computation | Reference Data From Materials Project: {formula:KC2IN2,spaceGroup:C2/m,id:mp-567299} |
| RD_263664625766_000 | computation | Reference Data From Materials Project: {formula:Li2MnAlO4,spaceGroup:P2_1/c,id:mp-770551} |
| RD_263697541067_000 | computation | Reference Data From Materials Project: {formula:Tm2Te4O11,spaceGroup:C2/c,id:mp-557354} |
| RD_263697949228_000 | computation | Reference Data From Materials Project: {formula:SmZnSn,spaceGroup:P6_3/mmc,id:mp-570159} |
| RD_263704824830_000 | computation | Reference Data From Materials Project: {formula:Nb12O29,spaceGroup:Cmcm,id:mp-1470} |
| RD_263725392823_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Pbcn,id:mp-777566} |
| RD_263750332969_000 | computation | Reference Data From Materials Project: {formula:Fe2O3F,spaceGroup:C2mm,id:mp-780752} |
| RD_263766197443_000 | computation | Reference Data From Materials Project: {formula:La2Ni7,spaceGroup:P6_3/mmc,id:mp-1679} |
| RD_263774222169_000 | computation | Reference Data From Materials Project: {formula:Rb2Pu2O5,spaceGroup:P4/mmm,id:mp-862724} |
| RD_263783841708_000 | computation | Reference Data From Materials Project: {formula:Ti3N2O3,spaceGroup:Cmcm,id:mp-755054} |
| RD_263792742433_000 | computation | Reference Data From Materials Project: {formula:LiP(WO4)2,spaceGroup:P2_1/m,id:mp-763607} |
| RD_263811748876_000 | computation | Reference Data From Materials Project: {formula:ReTeSeCl4,spaceGroup:I-4,id:mp-866695} |
| RD_263825376447_000 | computation | Reference Data From Materials Project: {formula:YAl,spaceGroup:Pm-3m,id:mp-11229} |
| RD_263838748292_000 | computation | Reference Data From Materials Project: {formula:B2Ru,spaceGroup:Pmnm,id:mp-1077} |
| RD_263845542404_000 | computation | Reference Data From Materials Project: {formula:CaP(H2O3)2,spaceGroup:C2/c,id:mp-632758} |
| RD_263855119612_000 | computation | Reference Data From Materials Project: {formula:NbSiPd,spaceGroup:Pmnb,id:mp-22722} |
| RD_263857525781_000 | computation | Reference Data From Materials Project: {formula:Co(IO3)2,spaceGroup:Pbcn,id:mp-774233} |
| RD_263879636399_000 | computation | Reference Data From Materials Project: {formula:MnH16C4N(OF2)2,spaceGroup:C2/c,id:mp-743971} |
| RD_263893158464_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:P2_1/c,id:mp-763302} |
| RD_263894927663_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_263900209843_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SnO8,spaceGroup:P6_3mc,id:mp-773163} |
| RD_263927016174_000 | computation | Reference Data From Materials Project: {formula:CuP2(HO3)2,spaceGroup:P2_1/c,id:mp-720380} |
| RD_263942298604_000 | computation | Reference Data From Materials Project: {formula:FeNiMo,spaceGroup:F-43m,id:mp-631256} |
| RD_263956906998_000 | computation | Reference Data From Materials Project: {formula:Ba(GaSe2)2,spaceGroup:Cccm,id:mp-7841} |
| RD_263963742370_000 | computation | Reference Data From Materials Project: {formula:La16Al13,spaceGroup:P-62m,id:mp-568683} |
| RD_263975111331_000 | computation | Reference Data From Materials Project: {formula:ScPd3,spaceGroup:Pm-3m,id:mp-2677} |
| RD_263999388271_000 | computation | Reference Data From Materials Project: {formula:Ga(IO3)3,spaceGroup:P6_3,id:mp-561104} |
| RD_264003376356_000 | computation | Reference Data From Materials Project: {formula:Tl7Sb2,spaceGroup:Im-3m,id:mp-621624} |
| RD_264021898148_000 | computation | Reference Data From Materials Project: {formula:Li2CrP3O10,spaceGroup:P2_1/c,id:mp-774964} |
| RD_264023649543_000 | computation | Reference Data From Materials Project: {formula:FePt,spaceGroup:P4/mmm,id:mp-2260} |
| RD_264028579547_000 | computation | Reference Data From Materials Project: {formula:NaB3O5,spaceGroup:P2_1/c,id:mp-557406} |
| RD_264054116544_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:C2mm,id:mp-765731} |
| RD_264057702918_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_264071784553_000 | computation | Reference Data From Materials Project: {formula:LiSn3(P3O10)2,spaceGroup:C222_1,id:mp-765222} |
| RD_264089385203_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_264098618563_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556280} |
| RD_264107621409_000 | computation | Reference Data From Materials Project: {formula:Cs3SbSe4,spaceGroup:Pnam,id:mp-17811} |
| RD_264109322715_000 | computation | Reference Data From Materials Project: {formula:DyCdAu2,spaceGroup:Fm-3m,id:mp-867827} |
| RD_264112424843_000 | computation | TeZn 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_264121921303_000 | computation | Reference Data From Materials Project: {formula:Cr5(Si2O7)2,spaceGroup:P-1,id:mp-767345} |
| RD_264142467431_000 | computation | Reference Data From Materials Project: {formula:Co21(SnB3)2,spaceGroup:Fm-3m,id:mp-542739} |
| RD_264152671006_000 | computation | Reference Data From Materials Project: {formula:Rb2CrH2Cl5O,spaceGroup:Pnma,id:mp-744208} |
| RD_264159377938_000 | computation | Reference Data From Materials Project: {formula:Li3MnOF3,spaceGroup:C2/m,id:mp-779954} |
| RD_264172152379_000 | computation | Reference Data From Materials Project: {formula:Na2B8O13,spaceGroup:P2_1,id:mp-764966} |
| RD_264176627568_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)4,spaceGroup:C2/c,id:mp-540161} |
| RD_264178000084_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_264199338740_000 | computation | Reference Data From Materials Project: {formula:Eu2SiO4,spaceGroup:Pmnb,id:mp-504653} |
| RD_264200992358_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:C2,id:mp-773942} |
| RD_264205725588_000 | computation | Reference Data From Materials Project: {formula:Li24TiCr11O36,spaceGroup:P1,id:mp-779077} |
| RD_264206914581_000 | computation | Reference Data From Materials Project: {formula:Lu2MgSe4,spaceGroup:Fd-3m,id:mp-10191} |
| RD_264227155827_000 | computation | Reference Data From Materials Project: {formula:H12W3C4NCl9,spaceGroup:P-3m1,id:mp-570642} |
| RD_264229375797_000 | computation | Reference Data From Materials Project: {formula:CuTeO3,spaceGroup:P2_1/c,id:mp-558696} |
| RD_264236888756_000 | computation | Reference Data From Materials Project: {formula:K2Ba(SO)12,spaceGroup:P2/c,id:mp-540627} |
| RD_264288792576_000 | computation | Reference Data From Materials Project: {formula:YbZn,spaceGroup:Pm-3m,id:mp-1703} |
| RD_264304226434_000 | computation | Reference Data From Materials Project: {formula:ScSbRh2,spaceGroup:Fm-3m,id:mp-862635} |
| RD_264315798597_000 | computation | Reference Data From Materials Project: {formula:CsSn3,spaceGroup:P6_3/mmc,id:mp-865565} |
| RD_264344214418_000 | computation | Reference Data From Materials Project: {formula:Y3(AlNi3)2,spaceGroup:Im-3m,id:mp-4577} |
| RD_264356740621_000 | computation | Reference Data From Materials Project: {formula:MnNi(BiO3)2,spaceGroup:P2_1/c,id:mp-567125} |
| RD_264362843351_000 | computation | Reference Data From Materials Project: {formula:Na3Np(HO3)2,spaceGroup:Fd2d,id:mp-864664} |
| RD_264366633567_000 | computation | Reference Data From Materials Project: {formula:Lu2TlCd,spaceGroup:Fm-3m,id:mp-866133} |
| RD_264380605040_000 | computation | Reference Data From Materials Project: {formula:AcMg5,spaceGroup:P-62m,id:mp-864996} |
| RD_264383316362_000 | computation | Reference Data From Materials Project: {formula:Li6NbFe5O12,spaceGroup:Cm,id:mp-765619} |
| RD_264417932657_000 | computation | Reference Data From Materials Project: {formula:NaB(HO)4,spaceGroup:P2_1/c,id:mp-707419} |
| RD_264460237270_000 | computation | Reference Data From Materials Project: {formula:K2SnBr6,spaceGroup:P2_1/c,id:mp-574040} |
| RD_264463924905_000 | computation | Sn in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_264480417088_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pnma,id:mp-696659} |
| RD_264495922014_000 | computation | Reference Data From Materials Project: {formula:LiVSi3O8,spaceGroup:P2_1/c,id:mp-767716} |
| RD_264501530585_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_182_cg_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_264502572415_000 | computation | Reference Data From Materials Project: {formula:NaSnO,spaceGroup:P4/nmm,id:mp-777546} |
| RD_264506902020_000 | computation | Reference Data From Materials Project: {formula:Li2FeH12(SO7)2,spaceGroup:P2_1/c,id:mp-770572} |
| RD_264533273680_000 | computation | C in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_264557423035_000 | computation | Reference Data From Materials Project: {formula:LiMn2F5,spaceGroup:Cmcm,id:mp-763331} |
| RD_264571528631_000 | computation | Reference Data From Materials Project: {formula:TbCl,spaceGroup:R-3m,id:mp-568342} |
| RD_264572603298_000 | computation | Reference Data From Materials Project: {formula:MgSiN2,spaceGroup:I-42d,id:mp-15701} |
| RD_264581168623_000 | computation | CuTi in AFLOW crystal prototype AB2_tI6_139_a_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_264588229622_000 | computation | Reference Data From Materials Project: {formula:NaLi2FePCO7,spaceGroup:P1,id:mp-773689} |
| RD_264606149712_000 | computation | Reference Data From Materials Project: {formula:Al12Mo,spaceGroup:Im3,id:mp-550} |
| RD_264609123851_000 | computation | Reference Data From Materials Project: {formula:AsCSCl2F9,spaceGroup:P2_1/c,id:mp-561244} |
| RD_264618232310_000 | computation | Reference Data From Materials Project: {formula:CoGe,spaceGroup:C2/m,id:mp-21237} |
| RD_264622525708_000 | computation | Reference Data From Materials Project: {formula:Tl2TeMo2(PO7)2,spaceGroup:Pbna,id:mp-19677} |
| RD_264632486731_000 | computation | Reference Data From Materials Project: {formula:Cu2As2O7,spaceGroup:C2/m,id:mp-13128} |
| RD_264652256366_000 | computation | Reference Data From Materials Project: {formula:YbAcZn2,spaceGroup:Fm-3m,id:mp-865953} |
| RD_264663591924_000 | computation | Reference Data From Materials Project: {formula:TbSe,spaceGroup:Fm-3m,id:mp-1561} |
| RD_264669253120_000 | computation | Reference Data From Materials Project: {formula:LiMgSbPd,spaceGroup:F-43m,id:mp-10179} |
| RD_264672282407_000 | computation | Reference Data From Materials Project: {formula:V2GaO5,spaceGroup:P-1,id:mp-763458} |
| RD_264691128088_000 | computation | Reference Data From Materials Project: {formula:CdO2,spaceGroup:Pa3,id:mp-2310} |
| RD_264692704984_000 | computation | Bi in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_264695933181_000 | computation | Reference Data From Materials Project: {formula:Tm2RuOs,spaceGroup:Fm-3m,id:mp-865383} |
| RD_264699512383_000 | computation | Reference Data From Materials Project: {formula:SmRhC2,spaceGroup:C2mm,id:mp-8758} |
| RD_264703556233_000 | computation | Reference Data From Materials Project: {formula:CaHg,spaceGroup:Pm-3m,id:mp-11286} |
| RD_264717845547_000 | computation | Reference Data From Materials Project: {formula:CeInCu2,spaceGroup:Fm-3m,id:mp-19834} |
| RD_264733425364_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1/c,id:mp-762772} |
| RD_264743120159_000 | computation | Reference Data From Materials Project: {formula:PH8C2NO4,spaceGroup:I-4,id:mp-708955} |
| RD_264749417430_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:C2,id:mp-849501} |
| RD_264752119010_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:Cmcm,id:mp-763053} |
| RD_264757165290_000 | computation | Reference Data From Materials Project: {formula:LiVPO4,spaceGroup:P31c,id:mp-761334} |
| RD_264764484973_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Nb3O16,spaceGroup:P1,id:mp-773388} |
| RD_264769486879_000 | computation | Reference Data From Materials Project: {formula:LiCa2Cd,spaceGroup:Fm-3m,id:mp-867803} |
| RD_264770689433_000 | computation | Reference Data From Materials Project: {formula:Li12VNi3P4(CO7)4,spaceGroup:Pm,id:mp-767733} |
| RD_264789565148_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2O8,spaceGroup:Pbnm,id:mp-578869} |
| RD_264823496657_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(BO3)2,spaceGroup:P2_1/c,id:mp-773213} |
| RD_264833833483_000 | computation | Reference Data From Materials Project: {formula:Na7SnS3(O4F)3,spaceGroup:P6_3mc,id:mp-554294} |
| RD_264844420907_000 | computation | Reference Data From Materials Project: {formula:LuNi5Sn,spaceGroup:Pnma,id:mp-865201} |
| RD_264851027752_000 | computation | CN in AFLOW crystal prototype A3B4_hR7_160_b_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_264872725069_000 | computation | Reference Data From Materials Project: {formula:NaMnSe2,spaceGroup:P3m1,id:mp-10232} |
| RD_264879892754_000 | computation | Reference Data From Materials Project: {formula:Y5Pb4,spaceGroup:Pnam,id:mp-672188} |
| RD_264882685660_000 | computation | Reference Data From Materials Project: {formula:La8Cu7O19,spaceGroup:P-1,id:mp-680389} |
| RD_264925192335_000 | computation | Reference Data From Materials Project: {formula:TlPb2Cl5,spaceGroup:P2_1/c,id:mp-27283} |
| RD_264925435348_000 | computation | Reference Data From Materials Project: {formula:ZnWO4,spaceGroup:P2/c,id:mp-18918} |
| RD_264956072037_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-770162} |
| RD_264982434112_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_309161971932_000 and ClusterEnergyAndForces_4atom_Si__TE_309161971932_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_264999189232_000 | computation | Reference Data From Materials Project: {formula:SmYO3,spaceGroup:Pbn2_1,id:mp-755685} |
| RD_265000493919_000 | computation | Reference Data From Materials Project: {formula:Ba2LaCu3O7,spaceGroup:Pmmm,id:mp-622210} |
| RD_265010492050_000 | computation | Reference Data From Materials Project: {formula:SbAsO5,spaceGroup:P2_12_12_1,id:mp-14368} |
| RD_265052132095_000 | computation | Reference Data From Materials Project: {formula:PH2NO4,spaceGroup:I-42d,id:mp-696744} |
| RD_265077563471_000 | computation | Reference Data From Materials Project: {formula:Li6AlCrO6,spaceGroup:P-31c,id:mp-770562} |
| RD_265081655245_000 | computation | Reference Data From Materials Project: {formula:Tl6SBr4,spaceGroup:P4/mnc,id:mp-28518} |
| RD_265099372383_000 | computation | CuMg in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_265100193209_000 | computation | Reference Data From Materials Project: {formula:NbSeBr3,spaceGroup:P2/c,id:mp-23498} |
| RD_265108191325_000 | computation | Reference Data From Materials Project: {formula:Ce(HO)3,spaceGroup:P6_3/m,id:mp-625915} |
| RD_265122894517_000 | computation | Reference Data From Materials Project: {formula:Rb4In2S5,spaceGroup:P-1,id:mp-27670} |
| RD_265126649633_000 | computation | Reference Data From Materials Project: {formula:Tb4BBr6,spaceGroup:C2/c,id:mp-29847} |
| RD_265148340640_000 | computation | Reference Data From Materials Project: {formula:HfOs,spaceGroup:Pm-3m,id:mp-11452} |
| RD_265154240048_000 | computation | Reference Data From Materials Project: {formula:LiNb10O18,spaceGroup:P2_1/c,id:mp-772085} |
| RD_265165193990_000 | computation | AlLi 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': 0} |
| RD_265178667556_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P4_2/n,id:mp-776778} |
| RD_265189023559_000 | computation | Reference Data From Materials Project: {formula:Na2GaPCO7,spaceGroup:P2_1/m,id:mp-768120} |
| RD_265195005228_000 | computation | Reference Data From Materials Project: {formula:Ta2Bi4Br7O2,spaceGroup:P4/mnc,id:mp-554564} |
| RD_265205618582_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_125982280879_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_125982280879_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_265212566455_000 | computation | Reference Data From Materials Project: {formula:Ca2AlH10BrO8,spaceGroup:P-1,id:mp-695316} |
| RD_265240603158_000 | computation | Reference Data From Materials Project: {formula:Ca2V3Co2AgO12,spaceGroup:I4_1/acd,id:mp-743702} |
| RD_265245838506_000 | computation | Reference Data From Materials Project: {formula:SrMoAsH3O8,spaceGroup:C2/c,id:mp-735578} |
| RD_265250956450_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4CuO8,spaceGroup:C2/m,id:mp-769814} |
| RD_265254328196_000 | computation | Reference Data From Materials Project: {formula:LiMo2PO8,spaceGroup:P2_1,id:mp-704183} |
| RD_265258455826_000 | computation | Reference Data From Materials Project: {formula:SrAlGa,spaceGroup:F-43m,id:mp-961672} |
| RD_265266748836_000 | computation | Reference Data From Materials Project: {formula:BeCo2Si,spaceGroup:Fm-3m,id:mp-865901} |
| RD_265271972170_000 | computation | Reference Data From Materials Project: {formula:CuW3Br7,spaceGroup:Pn3,id:mp-23370} |
| RD_265282962411_000 | computation | Reference Data From Materials Project: {formula:Ni4N,spaceGroup:Pm-3m,id:mp-20839} |
| RD_265295826502_000 | computation | Reference Data From Materials Project: {formula:Mn2VO4,spaceGroup:R3m,id:mp-763551} |
| RD_265306921671_000 | computation | NTi 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_265311091134_000 | computation | Reference Data From Materials Project: {formula:LiLuO2,spaceGroup:I4_1/amd,id:mp-754605} |
| RD_265335616564_000 | computation | B in AFLOW crystal prototype A_tP50_134_a2m2n (T-50 Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_265341429237_000 | computation | Reference Data From Materials Project: {formula:Tb3Ga5O12,spaceGroup:Ia-3d,id:mp-5965} |
| RD_265387596236_000 | computation | Reference Data From Materials Project: {formula:Rb2FeH2Cl5O,spaceGroup:Pnma,id:mp-735545} |
| RD_265396877407_000 | computation | Reference Data From Materials Project: {formula:TaIr3,spaceGroup:Pm-3m,id:mp-265} |
| RD_265435781870_000 | computation | Reference Data From Materials Project: {formula:Li2NbOF5,spaceGroup:Cm,id:mp-755505} |
| RD_265439668746_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-850952} |
| RD_265446948466_000 | computation | Reference Data From Materials Project: {formula:SnMo5O8,spaceGroup:P2_1/c,id:mp-19524} |
| RD_265450848297_000 | computation | Reference Data From Materials Project: {formula:Cu7Te4,spaceGroup:P3m1,id:mp-624307} |
| RD_265458660030_000 | computation | Reference Data From Materials Project: {formula:BaN3Cl,spaceGroup:P2_1/m,id:mp-569812} |
| RD_265467465270_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_265514016504_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764512} |
| RD_265516524941_000 | computation | Reference Data From Materials Project: {formula:Mo4H8N2O13,spaceGroup:P-1,id:mp-744579} |
| RD_265535686437_000 | computation | Reference Data From Materials Project: {formula:BiTePd,spaceGroup:P2_13,id:mp-29011} |
| RD_265546134920_000 | computation | Reference Data From Materials Project: {formula:Li4Co13O28,spaceGroup:P1,id:mp-763412} |
| RD_265554550451_000 | computation | Reference Data From Materials Project: {formula:Li17Cr2O12,spaceGroup:P1,id:mp-849673} |
| RD_265555366474_000 | computation | Reference Data From Materials Project: {formula:Li2Co(PO3)4,spaceGroup:C2/c,id:mp-31612} |
| RD_265567142653_000 | computation | Reference Data From Materials Project: {formula:In2Te5,spaceGroup:Cc,id:mp-582549} |
| RD_265576096882_000 | computation | Reference Data From Materials Project: {formula:BaLa2O4,spaceGroup:Cmcm,id:mp-752726} |
| RD_265578944953_000 | computation | Reference Data From Materials Project: {formula:Yb2Ti2O7,spaceGroup:Fd-3m,id:mp-22431} |
| RD_265580506534_000 | computation | Reference Data From Materials Project: {formula:ThPt3,spaceGroup:P6_3/mmc,id:mp-865400} |
| RD_265587989979_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-770153} |
| RD_265603996132_000 | computation | Reference Data From Materials Project: {formula:SrSnAu,spaceGroup:Pmcn,id:mp-31281} |
| RD_265619162348_000 | computation | Reference Data From Materials Project: {formula:LaSiIr,spaceGroup:P2_13,id:mp-3555} |
| RD_265627811108_000 | computation | Reference Data From Materials Project: {formula:Rb2CaV2O7,spaceGroup:P2_1/c,id:mp-565589} |
| RD_265647199270_000 | computation | Reference Data From Materials Project: {formula:Li2Pt,spaceGroup:P6/mmm,id:mp-2170} |
| RD_265650519413_000 | computation | Reference Data From Materials Project: {formula:PrAl2,spaceGroup:Fd-3m,id:mp-1189} |
| RD_265719289089_000 | computation | Reference Data From Materials Project: {formula:V3Co,spaceGroup:Pm-3n,id:mp-1585} |
| RD_265726396731_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_265733692506_000 | computation | Reference Data From Materials Project: {formula:TmCdPd2,spaceGroup:Fm-3m,id:mp-865982} |
| RD_265739265788_000 | computation | Reference Data From Materials Project: {formula:Ba2VO4,spaceGroup:P2_1/c,id:mp-19096} |
| RD_265754235508_000 | computation | Reference Data From Materials Project: {formula:KSbF4,spaceGroup:Pnmm,id:mp-5079} |
| RD_265765133760_000 | computation | Reference Data From Materials Project: {formula:Li2MnP2O7,spaceGroup:P1,id:mp-776645} |
| RD_265783952743_000 | computation | Reference Data From Materials Project: {formula:EuTiClO3,spaceGroup:C2/m,id:mp-555860} |
| RD_265792977116_000 | computation | Reference Data From Materials Project: {formula:PrO,spaceGroup:Fm-3m,id:mp-11344} |
| RD_265794014102_000 | computation | Reference Data From Materials Project: {formula:Na6Ca3MnC6(O9F)2,spaceGroup:P1,id:mp-767841} |
| RD_265796866191_000 | computation | Reference Data From Materials Project: {formula:H3Os4C12ClO12,spaceGroup:P2_1/c,id:mp-707931} |
| RD_265809006474_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_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': 0} |
| RD_265814321331_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P2_1/c,id:mp-764046} |
| RD_265815612306_000 | computation | Reference Data From Materials Project: {formula:LiNdSn,spaceGroup:F-43m,id:mp-12719} |
| RD_265873023965_000 | computation | Reference Data From Materials Project: {formula:Mn3(PO4)2,spaceGroup:P2_1/c,id:mp-771843} |
| RD_265881213187_000 | computation | Reference Data From Materials Project: {formula:Li7MgNi7O16,spaceGroup:C2,id:mp-769526} |
| RD_265882478403_000 | computation | Reference Data From Materials Project: {formula:NdBPt2,spaceGroup:P6_222,id:mp-569341} |
| RD_265902387294_000 | computation | Reference Data From Materials Project: {formula:Pu5Ir3,spaceGroup:I4/mcm,id:mp-2848} |
| RD_265911797126_000 | computation | Reference Data From Materials Project: {formula:CrSO4,spaceGroup:Cmcm,id:mp-771067} |
| RD_265914301474_000 | computation | Reference Data From Materials Project: {formula:Rb3NiF7,spaceGroup:P4/mbm,id:mp-650727} |
| RD_265925475924_000 | computation | Reference Data From Materials Project: {formula:Co4Si(CO)14,spaceGroup:C2/c,id:mp-651279} |
| RD_265936635711_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pc2_1n,id:mp-767850} |
| RD_265954158730_000 | computation | Reference Data From Materials Project: {formula:Te4W(OF4)5,spaceGroup:P-1,id:mp-566310} |
| RD_265974192397_000 | computation | Reference Data From Materials Project: {formula:AsH18N3O7,spaceGroup:P2_1/c,id:mp-720294} |
| RD_265984320510_000 | computation | Reference Data From Materials Project: {formula:CaAl12Si4O27,spaceGroup:P-3,id:mp-560993} |
| RD_265993790809_000 | computation | Reference Data From Materials Project: {formula:Tb(AlSi)2,spaceGroup:P-3m1,id:mp-10436} |
| RD_266024024365_000 | computation | Reference Data From Materials Project: {formula:HfCrO3,spaceGroup:Pbnm,id:mp-769680} |
| RD_266027069567_000 | computation | Reference Data From Materials Project: {formula:Sr5(InBi3)2,spaceGroup:Pmcb,id:mp-640825} |
| RD_266037394550_000 | computation | Reference Data From Materials Project: {formula:K2Na4Co2O5,spaceGroup:P4_2/mnm,id:mp-504963} |
| RD_266076593712_000 | computation | Reference Data From Materials Project: {formula:CuSeO3,spaceGroup:P2_1/c,id:mp-554440} |
| RD_266077547919_000 | computation | Reference Data From Materials Project: {formula:K2LiNbO4,spaceGroup:P2_1/c,id:mp-759900} |
| RD_266102055446_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P2_12_12_1,id:mp-758086} |
| RD_266113438860_000 | computation | Reference Data From Materials Project: {formula:Ti7O13,spaceGroup:P-1,id:mp-556724} |
| RD_266115613661_000 | computation | Reference Data From Materials Project: {formula:CuRhO2,spaceGroup:R-3m,id:mp-14116} |
| RD_266125232544_000 | computation | Reference Data From Materials Project: {formula:Na3AsH18Se4O9,spaceGroup:P2_13,id:mp-23961} |
| RD_266142603873_000 | computation | Reference Data From Materials Project: {formula:BaNaAlF6,spaceGroup:Pc2_1n,id:mp-15515} |
| RD_266161031758_000 | computation | Reference Data From Materials Project: {formula:Mg2Ta3N5,spaceGroup:C2/c,id:mp-37550} |
| RD_266215837646_000 | computation | Reference Data From Materials Project: {formula:Ca5Al12Si12(AgO24)2,spaceGroup:P1,id:mp-677550} |
| RD_266223368406_000 | computation | Reference Data From Materials Project: {formula:CaPd2,spaceGroup:Fd-3m,id:mp-833} |
| RD_266236143556_000 | computation | Reference Data From Materials Project: {formula:YbGaPd2,spaceGroup:Fm-3m,id:mp-865756} |
| RD_266246066139_000 | computation | Reference Data From Materials Project: {formula:HgH12(ClO7)2,spaceGroup:P-3m1,id:mp-634466} |
| RD_266252797223_000 | computation | Reference Data From Materials Project: {formula:LiMnP2HO7,spaceGroup:P-1,id:mp-780584} |
| RD_266252952816_000 | computation | Reference Data From Materials Project: {formula:MgH2(SeO3)2,spaceGroup:P2_1/c,id:mp-697236} |
| RD_266257651085_000 | computation | Reference Data From Materials Project: {formula:ZnAs,spaceGroup:Pbca,id:mp-7372} |
| RD_266270329742_000 | computation | Reference Data From Materials Project: {formula:Er2SO2,spaceGroup:P-3m1,id:mp-12671} |
| RD_266271853793_000 | computation | Reference Data From Materials Project: {formula:Na2ZnH4(SeO5)2,spaceGroup:P-1,id:mp-643776} |
| RD_266277249468_000 | computation | Reference Data From Materials Project: {formula:Cu19Se11,spaceGroup:P1,id:mp-684970} |
| RD_266277981025_000 | computation | Reference Data From Materials Project: {formula:TmSnRu2,spaceGroup:Fm-3m,id:mp-865249} |
| RD_266296794363_000 | computation | Reference Data From Materials Project: {formula:SnTe,spaceGroup:Pm-3m,id:mp-1481} |
| RD_266305174796_000 | computation | AlCu in AFLOW crystal prototype A3B2_hP5_164_ad_d (Al3Ni2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_266308723493_000 | computation | Reference Data From Materials Project: {formula:LiV3(OF3)2,spaceGroup:P-3m1,id:mp-766156} |
| RD_266310112985_000 | computation | Reference Data From Materials Project: {formula:Bi9AuBr9,spaceGroup:P2_1/c,id:mp-684015} |
| RD_266328854246_000 | computation | Reference Data From Materials Project: {formula:Hf2P,spaceGroup:Pmnn,id:mp-504659} |
| RD_266347637072_000 | computation | Reference Data From Materials Project: {formula:Cu8Ge5C4(S2N)8,spaceGroup:P4_2/mmc,id:mp-608239} |
| RD_266349187554_000 | computation | BrRb 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_266350744295_000 | computation | Reference Data From Materials Project: {formula:K2Li14Zr3O14,spaceGroup:Immm,id:mp-17208} |
| RD_266364117315_000 | computation | Reference Data From Materials Project: {formula:CdH9C2(N2O5)2,spaceGroup:P2_12_12_1,id:mp-698468} |
| RD_266379884354_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764469} |
| RD_266381785779_000 | computation | Reference Data From Materials Project: {formula:Fe5SiO8,spaceGroup:P2_1/c,id:mp-705744} |
| RD_266399411032_000 | computation | Reference Data From Materials Project: {formula:UOs2,spaceGroup:Fd-3m,id:mp-1085} |
| RD_266410027232_000 | computation | Reference Data From Materials Project: {formula:BiBTe,spaceGroup:F-43m,id:mp-631511} |
| RD_266414380732_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2MnCr2(PO4)6,spaceGroup:P1,id:mp-743387} |
| RD_266418914332_000 | computation | Reference Data From Materials Project: {formula:DyAl,spaceGroup:Pm-3m,id:mp-11843} |
| RD_266424084810_000 | computation | Reference Data From Materials Project: {formula:Ca10Si3S3(ClO12)2,spaceGroup:Pm,id:mp-42163} |
| RD_266424891480_000 | computation | Reference Data From Materials Project: {formula:Ba2Ca2Tl2Cu3O10,spaceGroup:P1,id:mp-653154} |
| RD_266427435105_000 | computation | Reference Data From Materials Project: {formula:Ba5Hf4S13,spaceGroup:I4/mmm,id:mp-557032} |
| RD_266455496774_000 | computation | Reference Data From Materials Project: {formula:P2Pd15,spaceGroup:R-3,id:mp-27533} |
| RD_266457550224_000 | computation | Reference Data From Materials Project: {formula:Ba2CaY(Co4O7)2,spaceGroup:P3m1,id:mp-698728} |
| RD_266459812316_000 | computation | Reference Data From Materials Project: {formula:LuZnPd2,spaceGroup:Fm-3m,id:mp-865563} |
| RD_266461334624_000 | computation | Reference Data From Materials Project: {formula:Hf5ZnSb3,spaceGroup:P6_3/mcm,id:mp-9952} |
| RD_266507000902_000 | computation | Reference Data From Materials Project: {formula:Fe2CoO6,spaceGroup:P4_2/mnm,id:mp-765888} |
| RD_266517674778_000 | computation | Reference Data From Materials Project: {formula:IrF3,spaceGroup:R-3c,id:mp-2437} |
| RD_266522493537_000 | computation | Reference Data From Materials Project: {formula:CeHg,spaceGroup:Pm-3m,id:mp-702} |
| RD_266524678341_000 | computation | Reference Data From Materials Project: {formula:Sr6(RhO3)5,spaceGroup:R32,id:mp-561047} |
| RD_266541306520_000 | computation | Reference Data From Materials Project: {formula:CaSn2S5,spaceGroup:Fd-3m,id:mp-866847} |
| RD_266549886444_000 | computation | Reference Data From Materials Project: {formula:LiV(OF)2,spaceGroup:P2/c,id:mp-764229} |
| RD_266557657277_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (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_266563944543_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:P-1,id:mp-673667} |
| RD_266578474410_000 | computation | Reference Data From Materials Project: {formula:Tm2Ti2O7,spaceGroup:Fd-3m,id:mp-38418} |
| RD_266593567572_000 | computation | Reference Data From Materials Project: {formula:K3NO4,spaceGroup:Pcmn,id:mp-28202} |
| RD_266601510543_000 | computation | Reference Data From Materials Project: {formula:K3SnIrCl8,spaceGroup:P2_1nm,id:mp-568970} |
| RD_266606184196_000 | computation | Reference Data From Materials Project: {formula:Ta11(FeSe4)2,spaceGroup:Pmnn,id:mp-21656} |
| RD_266624778638_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pna2_1,id:mp-763635} |
| RD_266631401161_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5Cr3O16,spaceGroup:Cm,id:mp-777464} |
| RD_266649035142_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:C2/m,id:mp-557691} |
| RD_266666291325_000 | computation | Reference Data From Materials Project: {formula:Mn2SnC9ClO9,spaceGroup:P2_1/c,id:mp-699647} |
| RD_266671585634_000 | computation | Reference Data From Materials Project: {formula:Ba7Pb17O24,spaceGroup:Pm,id:mp-758059} |
| RD_266672135142_000 | computation | Reference Data From Materials Project: {formula:PuRu2,spaceGroup:Fd-3m,id:mp-11556} |
| RD_266672866548_000 | computation | Reference Data From Materials Project: {formula:Li14V9(P2O7)8,spaceGroup:P-1,id:mp-765044} |
| RD_266739255580_000 | computation | Reference Data From Materials Project: {formula:Zr3In,spaceGroup:Pm-3m,id:mp-20695} |
| RD_266764168220_000 | computation | Reference Data From Materials Project: {formula:Li(CuO2)2,spaceGroup:Fd-3m,id:mp-25385} |
| RD_266767651859_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:Pnma,id:mp-769048} |
| RD_266772271527_000 | computation | Reference Data From Materials Project: {formula:La4As3,spaceGroup:I-43d,id:mp-568959} |
| RD_266777175059_000 | computation | Reference Data From Materials Project: {formula:La3Ti3CrO12,spaceGroup:P1,id:mp-769844} |
| RD_266791989180_000 | computation | Reference Data From Materials Project: {formula:Sr4Fe4O11,spaceGroup:Cmmm,id:mp-24955} |
| RD_266792624122_000 | computation | Reference Data From Materials Project: {formula:ScPRu,spaceGroup:P-62m,id:mp-16305} |
| RD_266799715891_000 | computation | Reference Data From Materials Project: {formula:Li2CrO4,spaceGroup:Pmn2_1,id:mp-769767} |
| RD_266810645876_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-767960} |
| RD_266814029511_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Ni3Te3O16,spaceGroup:P1,id:mp-779164} |
| RD_266820562661_000 | computation | Reference Data From Materials Project: {formula:LaFeGe3,spaceGroup:I4mm,id:mp-19743} |
| RD_266828276288_000 | computation | Reference Data From Materials Project: {formula:BaZn,spaceGroup:Pm-3m,id:mp-902} |
| RD_266828712821_000 | computation | Reference Data From Materials Project: {formula:SmCu6,spaceGroup:Pmnb,id:mp-30699} |
| RD_266847995550_000 | computation | Reference Data From Materials Project: {formula:Fe2TeO6,spaceGroup:P4_2/mnm,id:mp-24967} |
| RD_266851154817_000 | computation | Y 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': 0} |
| RD_266882054660_000 | computation | Reference Data From Materials Project: {formula:Mn6Ni16As7,spaceGroup:Fm-3m,id:mp-21628} |
| RD_266897260711_000 | computation | Reference Data From Materials Project: {formula:CeIr2,spaceGroup:Fd-3m,id:mp-582} |
| RD_266925682519_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:P3_121,id:mp-14} |
| RD_266931086883_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(O4F)2,spaceGroup:P1,id:mp-763882} |
| RD_266951654101_000 | computation | HgTe 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': 0} |
| RD_266964671240_000 | computation | Reference Data From Materials Project: {formula:PrMgGa,spaceGroup:P-62m,id:mp-7239} |
| RD_266965978584_000 | computation | Reference Data From Materials Project: {formula:CaV2O5,spaceGroup:Pmnm,id:mp-19305} |
| RD_266968252275_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:C2/m,id:mp-763343} |
| RD_266975238752_000 | computation | Reference Data From Materials Project: {formula:YbPO4,spaceGroup:I4_1/amd,id:mp-4179} |
| RD_266980500161_000 | computation | Reference Data From Materials Project: {formula:RbTa(PO4)2,spaceGroup:C2/m,id:mp-554412} |
| RD_266988340393_000 | computation | Reference Data From Materials Project: {formula:LaO3,spaceGroup:P-1,id:mp-684706} |
| RD_267014487612_000 | computation | Reference Data From Materials Project: {formula:Hf3Cd3AgF20,spaceGroup:P6_3/m,id:mp-554342} |
| RD_267035738358_000 | computation | Reference Data From Materials Project: {formula:KI,spaceGroup:Fm-3m,id:mp-22898} |
| RD_267040926539_000 | computation | Reference Data From Materials Project: {formula:Rb2Pb4O7,spaceGroup:P-1,id:mp-504811} |
| RD_267040968880_000 | computation | Reference Data From Materials Project: {formula:Li2MnBr4,spaceGroup:P4_122,id:mp-676308} |
| RD_267064871220_000 | computation | Reference Data From Materials Project: {formula:Sn2IF3,spaceGroup:C222_1,id:mp-27167} |
| RD_267073858610_000 | computation | MgSn 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_267088726786_000 | computation | Reference Data From Materials Project: {formula:Sc6ReO12,spaceGroup:R-3,id:mp-13191} |
| RD_267102101121_000 | computation | Reference Data From Materials Project: {formula:SnP2Cl8O3,spaceGroup:P-1,id:mp-560891} |
| RD_267105711788_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imma,id:mp-600000} |
| RD_267113809590_000 | computation | Reference Data From Materials Project: {formula:NaPrAu2,spaceGroup:Fm-3m,id:mp-865118} |
| RD_267116798939_000 | computation | Reference Data From Materials Project: {formula:Mg5Rh2,spaceGroup:P6_3/mmc,id:mp-30778} |
| RD_267124708576_000 | computation | Reference Data From Materials Project: {formula:NaNO3,spaceGroup:P1,id:mp-674297} |
| RD_267130574431_000 | computation | Reference Data From Materials Project: {formula:Tb5C2Br9,spaceGroup:P2_1/c,id:mp-30229} |
| RD_267149545697_000 | computation | Reference Data From Materials Project: {formula:KV2PO8,spaceGroup:Pbn2_1,id:mp-566975} |
| RD_267153171199_000 | computation | Reference Data From Materials Project: {formula:SiH18C4N8(O2F3)2,spaceGroup:P4_12_12,id:mp-720721} |
| RD_267168454040_000 | computation | Reference Data From Materials Project: {formula:Na3DyTi2Nb2O12,spaceGroup:Pb2_1m,id:mp-689927} |
| RD_267176537916_000 | computation | Reference Data From Materials Project: {formula:YMgAu2,spaceGroup:Fm-3m,id:mp-866171} |
| RD_267179337967_000 | computation | Reference Data From Materials Project: {formula:TbZn(BO2)5,spaceGroup:P2_1/c,id:mp-15520} |
| RD_267181448114_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:P-1,id:mp-769615} |
| RD_267184411566_000 | computation | Reference Data From Materials Project: {formula:Yb3PbO,spaceGroup:Pm-3m,id:mp-11652} |
| RD_267198004113_000 | computation | Reference Data From Materials Project: {formula:V2CuS4,spaceGroup:Fd-3m,id:mp-5178} |
| RD_267216265148_000 | computation | Reference Data From Materials Project: {formula:Na3SrLaZnSi6O17,spaceGroup:Pccb,id:mp-13726} |
| RD_267220768146_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmmm,id:mp-639558} |
| RD_267235557041_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pbcn,id:mp-765826} |
| RD_267240584969_000 | computation | Reference Data From Materials Project: {formula:Li9V5(Si5O16)2,spaceGroup:C2,id:mp-863919} |
| RD_267240899258_000 | computation | Reference Data From Materials Project: {formula:Cd(HO)2,spaceGroup:Cm,id:mp-28508} |
| RD_267243368567_000 | computation | Reference Data From Materials Project: {formula:Nb3S4,spaceGroup:P6_3/m,id:mp-12627} |
| RD_267245262377_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P1,id:mp-766143} |
| RD_267275762444_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_267299306001_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:Pc,id:mp-775226} |
| RD_267304001865_000 | computation | Reference Data From Materials Project: {formula:CuH2(CO2)2,spaceGroup:Pcab,id:mp-601287} |
| RD_267306718492_000 | computation | Reference Data From Materials Project: {formula:SmSbMo2O9,spaceGroup:C2/c,id:mp-566480} |
| RD_267310738293_000 | computation | Reference Data From Materials Project: {formula:Ba2S3,spaceGroup:I4_1md,id:mp-28978} |
| RD_267314472076_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2mm,id:mp-778557} |
| RD_267357915714_000 | computation | Reference Data From Materials Project: {formula:Mn5O8,spaceGroup:C2/m,id:mp-715008} |
| RD_267367672172_000 | computation | Reference Data From Materials Project: {formula:Cs3B6H12S4Br,spaceGroup:P6_3mc,id:mp-695929} |
| RD_267388553520_000 | computation | Reference Data From Materials Project: {formula:Na3Ca3AlAs4,spaceGroup:P6_3mc,id:mp-15572} |
| RD_267393658974_000 | computation | Reference Data From Materials Project: {formula:V2CdO6,spaceGroup:Pnab,id:mp-565502} |
| RD_267442188947_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P-1,id:mp-774251} |
| RD_267447329096_000 | computation | Reference Data From Materials Project: {formula:Pr3ReO7,spaceGroup:Cmcm,id:mp-11207} |
| RD_267466166293_000 | computation | Reference Data From Materials Project: {formula:Sm(AlSi)2,spaceGroup:P-3m1,id:mp-7120} |
| RD_267475512622_000 | computation | Reference Data From Materials Project: {formula:TlI,spaceGroup:Pm-3m,id:mp-23197} |
| RD_267487106686_000 | computation | Reference Data From Materials Project: {formula:Li4V3Fe3(SnO8)2,spaceGroup:P1,id:mp-776806} |
| RD_267500617968_000 | computation | Reference Data From Materials Project: {formula:Zr3N4,spaceGroup:I-43d,id:mp-11661} |
| RD_267508997886_000 | computation | Reference Data From Materials Project: {formula:Ce3CuGeS7,spaceGroup:P6_3,id:mp-558303} |
| RD_267525350159_000 | computation | Reference Data From Materials Project: {formula:ReH8(Br3N)2,spaceGroup:Fm-3m,id:mp-505791} |
| RD_267533526539_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_267534817823_000 | computation | Reference Data From Materials Project: {formula:Ho3InN,spaceGroup:Pm-3m,id:mp-31057} |
| RD_267537501114_000 | computation | Reference Data From Materials Project: {formula:Ca2Hf7O16,spaceGroup:R-3,id:mp-27221} |
| RD_267552808646_000 | computation | Reference Data From Materials Project: {formula:LiVCrP2(O4F)2,spaceGroup:P1,id:mp-765305} |
| RD_267574991087_000 | computation | Reference Data From Materials Project: {formula:Mn2P2C12S(O2F3)4,spaceGroup:Pc2_1n,id:mp-581203} |
| RD_267575242886_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:P-1,id:mp-768054} |
| RD_267576242179_000 | computation | Reference Data From Materials Project: {formula:LiFeF5,spaceGroup:C2/c,id:mp-778712} |
| RD_267577011292_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P-1,id:mp-773446} |
| RD_267580910729_000 | computation | Reference Data From Materials Project: {formula:Sm2Pt2O7,spaceGroup:Fd-3m,id:mp-756148} |
| RD_267583743476_000 | computation | Reference Data From Materials Project: {formula:CsSi,spaceGroup:P-43n,id:mp-1370} |
| RD_267588289601_000 | computation | Reference Data From Materials Project: {formula:Na3CuBSO7,spaceGroup:P2_1/m,id:mp-770795} |
| RD_267588741458_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_267601858518_000 | computation | Reference Data From Materials Project: {formula:KAl2P2H5O11,spaceGroup:P2_1/c,id:mp-541870} |
| RD_267602483309_000 | computation | Reference Data From Materials Project: {formula:NaP3(PbO3)4,spaceGroup:P6_3,id:mp-690977} |
| RD_267627441940_000 | computation | Reference Data From Materials Project: {formula:PmAg2Sn,spaceGroup:Fm-3m,id:mp-862877} |
| RD_267628003109_000 | computation | Reference Data From Materials Project: {formula:Y4Cu7O16,spaceGroup:P-1,id:mp-530641} |
| RD_267631894049_000 | computation | Reference Data From Materials Project: {formula:Na4SnO4,spaceGroup:P-1,id:mp-9655} |
| RD_267636509878_000 | computation | Reference Data From Materials Project: {formula:Fe5Si3,spaceGroup:P6_3/mcm,id:mp-449} |
| RD_267640648229_000 | computation | OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_267653418990_000 | computation | Reference Data From Materials Project: {formula:AsCl2F3,spaceGroup:P4/n,id:mp-23444} |
| RD_267672527740_000 | computation | Reference Data From Materials Project: {formula:TiAlAu,spaceGroup:P6_3/mmc,id:mp-16481} |
| RD_267673577745_000 | computation | Reference Data From Materials Project: {formula:Sm(BO2)3,spaceGroup:Pmcn,id:mp-645338} |
| RD_267691803458_000 | computation | Reference Data From Materials Project: {formula:Tl4Te3Pb,spaceGroup:I4/mcm,id:mp-20740} |
| RD_267717443853_000 | computation | Reference Data From Materials Project: {formula:NbInS2,spaceGroup:P-6m2,id:mp-20621} |
| RD_267729135118_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)2,spaceGroup:Pc,id:mp-767094} |
| RD_267757620964_000 | computation | Reference Data From Materials Project: {formula:BaMo2(PO4)4,spaceGroup:P2_1/c,id:mp-567053} |
| RD_267757809615_000 | computation | Reference Data From Materials Project: {formula:SiNi,spaceGroup:Pmnb,id:mp-351} |
| RD_267765464606_000 | computation | Reference Data From Materials Project: {formula:ZrI2,spaceGroup:P2_1/m,id:mp-571279} |
| RD_267781739247_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_472057231455_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_472057231455_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_267789632487_000 | computation | Reference Data From Materials Project: {formula:Th3Bi4,spaceGroup:I-43d,id:mp-23270} |
| RD_267806270927_000 | computation | Reference Data From Materials Project: {formula:KMnF3,spaceGroup:Pm-3m,id:mp-555123} |
| RD_267806275041_000 | computation | Reference Data From Materials Project: {formula:Sc3TlB,spaceGroup:Pm-3m,id:mp-10140} |
| RD_267827483237_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_267834582103_000 | computation | Reference Data From Materials Project: {formula:Li2Mg11(WO4)12,spaceGroup:Pm,id:mp-764817} |
| RD_267839590084_000 | computation | Reference Data From Materials Project: {formula:MoPbO4,spaceGroup:I4_1/a,id:mp-25054} |
| RD_267850886601_000 | computation | Reference Data From Materials Project: {formula:Ti3AlN,spaceGroup:Pm-3m,id:mp-10675} |
| RD_267866615587_000 | computation | Reference Data From Materials Project: {formula:ZrBrN,spaceGroup:Pmmn,id:mp-570157} |
| RD_267884437355_000 | computation | Reference Data From Materials Project: {formula:AcSbAu2,spaceGroup:Fm-3m,id:mp-862894} |
| RD_267890123838_000 | computation | Reference Data From Materials Project: {formula:DySnAu,spaceGroup:P6_3mc,id:mp-31414} |
| RD_267902967814_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:R3,id:mp-704240} |
| RD_267907718957_000 | computation | Reference Data From Materials Project: {formula:LiCu5(PO4)2,spaceGroup:Pm,id:mp-778661} |
| RD_267930106825_000 | computation | Reference Data From Materials Project: {formula:NaLuO2,spaceGroup:I4_1/amd,id:mp-754043} |
| RD_267931885040_000 | computation | Reference Data From Materials Project: {formula:Th(CuP)2,spaceGroup:P-3m1,id:mp-9581} |
| RD_267954657040_000 | computation | Reference Data From Materials Project: {formula:TeS2N3Cl5,spaceGroup:P2_1/c,id:mp-669462} |
| RD_267968663197_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2B4SO16,spaceGroup:Fd3,id:mp-770500} |
| RD_267979555217_000 | computation | Reference Data From Materials Project: {formula:EuBa6(ClF6)2,spaceGroup:P-6,id:mp-556702} |
| RD_267982187131_000 | computation | Reference Data From Materials Project: {formula:Tb(Ni2P)2,spaceGroup:P4_2/mnm,id:mp-505597} |
| RD_267983819198_000 | computation | Reference Data From Materials Project: {formula:Li2ErPCO7,spaceGroup:P2_1/m,id:mp-768195} |
| RD_268000053352_000 | computation | Reference Data From Materials Project: {formula:La2Rh7,spaceGroup:P6_3/mmc,id:mp-568375} |
| RD_268004278504_000 | computation | Reference Data From Materials Project: {formula:ErSeO3F,spaceGroup:P2_1/c,id:mp-556999} |
| RD_268028931081_000 | computation | Reference Data From Materials Project: {formula:NiTe2O5,spaceGroup:Pbnm,id:mp-540821} |
| RD_268038546304_000 | computation | Reference Data From Materials Project: {formula:YbAlPd,spaceGroup:Pmnb,id:mp-569338} |
| RD_268077874555_000 | computation | Reference Data From Materials Project: {formula:Sr3(BS3)2,spaceGroup:C2/c,id:mp-30239} |
| RD_268089399510_000 | computation | Reference Data From Materials Project: {formula:CeGa6,spaceGroup:P4/nbm,id:mp-711} |
| RD_268155614762_000 | computation | Reference Data From Materials Project: {formula:YbP,spaceGroup:Fm-3m,id:mp-2390} |
| RD_268156906556_000 | computation | Reference Data From Materials Project: {formula:NdCo(BO2)5,spaceGroup:P2_1/c,id:mp-19495} |
| RD_268162270120_000 | computation | Reference Data From Materials Project: {formula:Y2SeO2,spaceGroup:P-3m1,id:mp-752658} |
| RD_268170522897_000 | computation | Reference Data From Materials Project: {formula:KNa2Sb,spaceGroup:Fm-3m,id:mp-15724} |
| RD_268175718172_000 | computation | Reference Data From Materials Project: {formula:Ba3WN4,spaceGroup:P31c,id:mp-680210} |
| RD_268178843118_000 | computation | SiTi in AFLOW crystal prototype AB_oP8_62_c_c (metal-boride; B1Co1, ICSD #612863). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_268199141750_000 | computation | Reference Data From Materials Project: {formula:VH7N2O5,spaceGroup:Pnma,id:mp-744328} |
| RD_268206642796_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-782681} |
| RD_268223559981_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-758100} |
| RD_268229196742_000 | computation | Reference Data From Materials Project: {formula:Pm2CdGe,spaceGroup:Fm-3m,id:mp-862994} |
| RD_268243461787_000 | computation | Reference Data From Materials Project: {formula:Cs2Na3InO4,spaceGroup:P2_1/c,id:mp-504852} |
| RD_268244151548_000 | computation | Reference Data From Materials Project: {formula:Li10Zn3(GeO4)4,spaceGroup:P1,id:mp-768947} |
| RD_268244579237_000 | computation | Reference Data From Materials Project: {formula:V3O7,spaceGroup:I4/mmm,id:mp-773443} |
| RD_268264386160_000 | computation | Reference Data From Materials Project: {formula:BaPuO3,spaceGroup:Pnam,id:mp-505025} |
| RD_268311767497_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_054330094742_000 and ClusterEnergyAndForces_3atom_Si__TE_054330094742_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_268362376581_000 | computation | Reference Data From Materials Project: {formula:Er2(NiB2)3,spaceGroup:Cmmm,id:mp-4071} |
| RD_268404989730_000 | computation | Reference Data From Materials Project: {formula:Cu3Sn,spaceGroup:Pmnm,id:mp-581786} |
| RD_268473313749_000 | computation | Reference Data From Materials Project: {formula:YbGa2Ir,spaceGroup:Fm-3m,id:mp-865752} |
| RD_268473560701_000 | computation | Reference Data From Materials Project: {formula:Ba5Si3,spaceGroup:P4/ncc,id:mp-669320} |
| RD_268488885847_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_268506933261_000 | computation | Reference Data From Materials Project: {formula:SrMgH4,spaceGroup:Ccm2_1,id:mp-643009} |
| RD_268535338713_000 | computation | Reference Data From Materials Project: {formula:La2I5,spaceGroup:P2_1/m,id:mp-30282} |
| RD_268539622429_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2C3O9F,spaceGroup:Cc,id:mp-767835} |
| RD_268541013609_000 | computation | Reference Data From Materials Project: {formula:CrCuO2,spaceGroup:R-3m,id:mp-773929} |
| RD_268565235081_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:R3,id:mp-585400} |
| RD_268609966634_000 | computation | Reference Data From Materials Project: {formula:KCe(PO3)4,spaceGroup:P2_1/c,id:mp-540753} |
| RD_268610695229_000 | computation | Reference Data From Materials Project: {formula:Ga2Ge4Pb3O14,spaceGroup:P321,id:mp-636461} |
| RD_268627226325_000 | computation | Reference Data From Materials Project: {formula:BaHg3,spaceGroup:P6_3/mmc,id:mp-867770} |
| RD_268630955897_000 | computation | Reference Data From Materials Project: {formula:SrNi9P5,spaceGroup:P6_3/mmc,id:mp-541294} |
| RD_268631066970_000 | computation | Reference Data From Materials Project: {formula:NaCr4O8,spaceGroup:I4/m,id:mp-764555} |
| RD_268640649823_000 | computation | Reference Data From Materials Project: {formula:MgFe11O18,spaceGroup:P1,id:mp-768004} |
| RD_268669714841_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P6_3/mmc,id:mp-567925} |
| RD_268671151431_000 | computation | Reference Data From Materials Project: {formula:Nd4S3NCl3,spaceGroup:P6_3mc,id:mp-559514} |
| RD_268678608827_000 | computation | Reference Data From Materials Project: {formula:La4Sb3,spaceGroup:I-43d,id:mp-1223} |
| RD_268683651846_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-778721} |
| RD_268692612083_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co2Te3O16,spaceGroup:P1,id:mp-767132} |
| RD_268696536430_000 | computation | Reference Data From Materials Project: {formula:Sm3TlC,spaceGroup:Pm-3m,id:mp-10606} |
| RD_268700321263_000 | computation | Reference Data From Materials Project: {formula:Li10Ge(PO6)2,spaceGroup:P1,id:mp-632815} |
| RD_268713969230_000 | computation | Reference Data From Materials Project: {formula:Ti3Co3(TeO8)2,spaceGroup:Cm,id:mp-761356} |
| RD_268727520366_000 | computation | Reference Data From Materials Project: {formula:GdMgPt,spaceGroup:P-62m,id:mp-22028} |
| RD_268727634101_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_268732569956_000 | computation | Ba 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': 0} |
| RD_268742782945_000 | computation | Reference Data From Materials Project: {formula:Ba3(CdSb2)2,spaceGroup:C2/m,id:mp-571069} |
| RD_268755915247_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ga,spaceGroup:Fm-3m,id:mp-30648} |
| RD_268797208535_000 | computation | Ba 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_268801886513_000 | computation | Reference Data From Materials Project: {formula:CsMg12Al25Si29O108,spaceGroup:P1,id:mp-695172} |
| RD_268817113167_000 | computation | Reference Data From Materials Project: {formula:Ti3CuNi2(PO4)6,spaceGroup:R3,id:mp-776876} |
| RD_268817851706_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_268847475425_000 | computation | Reference Data From Materials Project: {formula:K2YZr(PO4)3,spaceGroup:P2_13,id:mp-532727} |
| RD_268855497241_000 | computation | Reference Data From Materials Project: {formula:Sn7Ir3,spaceGroup:Im-3m,id:mp-22040} |
| RD_268864889438_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5Cr2O12,spaceGroup:C2,id:mp-771509} |
| RD_268879042129_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_268881598425_000 | computation | Reference Data From Materials Project: {formula:Y4CuTe8,spaceGroup:Pc,id:mp-675009} |
| RD_268903762570_000 | computation | Reference Data From Materials Project: {formula:Li3FeP2O9,spaceGroup:P1,id:mp-540454} |
| RD_268904553200_000 | computation | Reference Data From Materials Project: {formula:Ho2RuIr,spaceGroup:Fm-3m,id:mp-866111} |
| RD_268924955796_000 | computation | Reference Data From Materials Project: {formula:AlVRu2,spaceGroup:Fm-3m,id:mp-866001} |
| RD_268938973335_000 | computation | Reference Data From Materials Project: {formula:LuSnRu2,spaceGroup:Fm-3m,id:mp-865379} |
| RD_268939432948_000 | computation | Reference Data From Materials Project: {formula:Y3Al19Ni5,spaceGroup:Cmcm,id:mp-642428} |
| RD_268941781392_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_268961915312_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_422,id:mp-762904} |
| RD_268965912890_000 | computation | Reference Data From Materials Project: {formula:ErBO3,spaceGroup:P-1,id:mp-10791} |
| RD_268990877206_000 | computation | Reference Data From Materials Project: {formula:YbLi2Pb,spaceGroup:Fm-3m,id:mp-866180} |
| RD_269012327096_000 | computation | Reference Data From Materials Project: {formula:RbLu(SO4)2,spaceGroup:P2/c,id:mp-554774} |
| RD_269029363377_000 | computation | Reference Data From Materials Project: {formula:LiBeP,spaceGroup:P4/nmm,id:mp-9915} |
| RD_269039251628_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_269045146859_000 | computation | Reference Data From Materials Project: {formula:Gd(Al10Cr)2,spaceGroup:Fd-3m,id:mp-643271} |
| RD_269052884200_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_929386710714_000 and ClusterEnergyAndForces_7atom_Si__TE_929386710714_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_269055008113_000 | computation | Reference Data From Materials Project: {formula:TiAs,spaceGroup:P6_3/mmc,id:mp-1822} |
| RD_269056714722_000 | computation | Reference Data From Materials Project: {formula:CePO4,spaceGroup:P2_1/c,id:mp-4136} |
| RD_269073393320_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_791449322267_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_791449322267_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_269079551361_000 | computation | Reference Data From Materials Project: {formula:Bi4Br2O5,spaceGroup:P2_1,id:mp-23544} |
| RD_269101272903_000 | computation | Reference Data From Materials Project: {formula:CuH8(ClO5)2,spaceGroup:Pbca,id:mp-707987} |
| RD_269128367314_000 | computation | Reference Data From Materials Project: {formula:Cu3OF5,spaceGroup:P-1,id:mp-780371} |
| RD_269140062401_000 | computation | Reference Data From Materials Project: {formula:Zr5Sn4,spaceGroup:P6_3/mcm,id:mp-543001} |
| RD_269140550381_000 | computation | Reference Data From Materials Project: {formula:RbF,spaceGroup:Fm-3m,id:mp-11718} |
| RD_269144637883_000 | computation | Reference Data From Materials Project: {formula:CsSnI3,spaceGroup:Pm-3m,id:mp-614013} |
| RD_269161233749_000 | computation | Reference Data From Materials Project: {formula:GaAuO2,spaceGroup:P6_3/mmc,id:mp-11021} |
| RD_269162553906_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Cmcm,id:mp-31939} |
| RD_269186097636_000 | computation | Reference Data From Materials Project: {formula:TiBe,spaceGroup:Pm-3m,id:mp-11279} |
| RD_269186881957_000 | computation | Reference Data From Materials Project: {formula:GdGa2Co,spaceGroup:Cmmm,id:mp-648086} |
| RD_269194366650_000 | computation | Reference Data From Materials Project: {formula:K6CoS4,spaceGroup:P6_3mc,id:mp-14794} |
| RD_269197064287_000 | computation | Reference Data From Materials Project: {formula:Mn(NbS2)4,spaceGroup:P6_3/mmc,id:mp-3669} |
| RD_269198085686_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_269200402776_000 | computation | Reference Data From Materials Project: {formula:Ca2PdAu,spaceGroup:Fm-3m,id:mp-863744} |
| RD_269225940710_000 | computation | Reference Data From Materials Project: {formula:K3P11,spaceGroup:Pnca,id:mp-1568} |
| RD_269242699770_000 | computation | Reference Data From Materials Project: {formula:K2MgSiO4,spaceGroup:Pbc2_1,id:mp-15171} |
| RD_269275742730_000 | computation | Reference Data From Materials Project: {formula:K3Cr2(PS4)3,spaceGroup:P2_1/c,id:mp-559251} |
| RD_269292825519_000 | computation | Reference Data From Materials Project: {formula:Li2SnO3,spaceGroup:C2/c,id:mp-3540} |
| RD_269295956585_000 | computation | Reference Data From Materials Project: {formula:TiNiSn,spaceGroup:F-43m,id:mp-924130} |
| RD_269299851998_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:P-1,id:mp-766857} |
| RD_269311249131_000 | computation | Reference Data From Materials Project: {formula:BaNa2Mg(PO4)2,spaceGroup:P-3,id:mp-861906} |
| RD_269318370260_000 | computation | Reference Data From Materials Project: {formula:Cr,spaceGroup:P6_3/mmc,id:mp-89} |
| RD_269318579593_000 | computation | Reference Data From Materials Project: {formula:ErMnO3,spaceGroup:P6_3cm,id:mp-19217} |
| RD_269322433961_000 | computation | Reference Data From Materials Project: {formula:NbAlOs2,spaceGroup:Fm-3m,id:mp-865278} |
| RD_269350589263_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Br12,spaceGroup:P2_1/c,id:mp-768402} |
| RD_269381044464_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ag,spaceGroup:Fm-3m,id:mp-864598} |
| RD_269392708763_000 | computation | Reference Data From Materials Project: {formula:TlHCO2,spaceGroup:Pbnn,id:mp-557687} |
| RD_269409467676_000 | computation | Reference Data From Materials Project: {formula:Na2UF6,spaceGroup:P321,id:mp-14192} |
| RD_269410759522_000 | computation | Reference Data From Materials Project: {formula:NbSbRh,spaceGroup:F-43m,id:mp-31453} |
| RD_269415198096_000 | computation | Reference Data From Materials Project: {formula:Li4V(BO3)2,spaceGroup:Pnnm,id:mp-778789} |
| RD_269441004203_000 | computation | Reference Data From Materials Project: {formula:Na4Zr(MoO4)4,spaceGroup:I4_1/a,id:mp-565683} |
| RD_269446327516_000 | computation | Reference Data From Materials Project: {formula:CeBrO,spaceGroup:P4/nmm,id:mp-754112} |
| RD_269446665884_000 | computation | Reference Data From Materials Project: {formula:Dy(Zn10Rh)2,spaceGroup:Fd-3m,id:mp-581987} |
| RD_269452049302_000 | computation | Reference Data From Materials Project: {formula:Zn4P6SN12,spaceGroup:I-43m,id:mp-15833} |
| RD_269457567471_000 | computation | AlAu in AFLOW crystal prototype AB4_cP20_198_a_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': 2} |
| RD_269462071857_000 | computation | Reference Data From Materials Project: {formula:CoS,spaceGroup:P6_3/mmc,id:mp-1274} |
| RD_269477868419_000 | computation | Reference Data From Materials Project: {formula:Ba4TiAs4,spaceGroup:P-43n,id:mp-15503} |
| RD_269481257997_000 | computation | Reference Data From Materials Project: {formula:Nd3Cu3Sb4,spaceGroup:I-43d,id:mp-3435} |
| RD_269482007673_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_269485624376_000 | computation | Reference Data From Materials Project: {formula:ScSi3Ni2,spaceGroup:I4/mmm,id:mp-15605} |
| RD_269487106628_000 | computation | Reference Data From Materials Project: {formula:Gd3As5O12,spaceGroup:I-43m,id:mp-768273} |
| RD_269493073259_000 | computation | Reference Data From Materials Project: {formula:Bi2SO2,spaceGroup:Pmnn,id:mp-27891} |
| RD_269515635987_000 | computation | Reference Data From Materials Project: {formula:ThI2,spaceGroup:P6_3/mmc,id:mp-27652} |
| RD_269522575693_000 | computation | Reference Data From Materials Project: {formula:NaYF4,spaceGroup:I4_1/amd,id:mp-34081} |
| RD_269527560912_000 | computation | Reference Data From Materials Project: {formula:Tl2Cu2SnS4,spaceGroup:Icma,id:mp-18240} |
| RD_269539377158_000 | computation | Reference Data From Materials Project: {formula:K3Cu11Te16,spaceGroup:Ibmm,id:mp-569136} |
| RD_269559917594_000 | computation | Reference Data From Materials Project: {formula:Nd(CoGe)2,spaceGroup:I4/mmm,id:mp-4999} |
| RD_269568777321_000 | computation | Reference Data From Materials Project: {formula:HfCo2Sn,spaceGroup:Fm-3m,id:mp-20730} |
| RD_269625080934_000 | computation | Reference Data From Materials Project: {formula:Rb4LiH3(SO4)4,spaceGroup:P2_1,id:mp-709885} |
| RD_269655359050_000 | computation | Reference Data From Materials Project: {formula:Mn2Co3Ge,spaceGroup:P6_3/mmc,id:mp-22702} |
| RD_269657378255_000 | computation | Reference Data From Materials Project: {formula:CsMnMo(OF)3,spaceGroup:C2/c,id:mp-699398} |
| RD_269672725530_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)5,spaceGroup:P2_1/c,id:mp-687200} |
| RD_269673452408_000 | computation | Reference Data From Materials Project: {formula:YHO2,spaceGroup:P6_3/mmc,id:mp-768231} |
| RD_269692564240_000 | computation | Reference Data From Materials Project: {formula:BCl3,spaceGroup:P6_3/m,id:mp-23184} |
| RD_269706975135_000 | computation | Reference Data From Materials Project: {formula:RbAuS,spaceGroup:Ccmm,id:mp-9010} |
| RD_269713071934_000 | computation | Reference Data From Materials Project: {formula:Li4Cu(PO3)6,spaceGroup:P1,id:mp-760683} |
| RD_269716568468_000 | computation | Reference Data From Materials Project: {formula:La(HO)3,spaceGroup:P2_1/m,id:mp-625406} |
| RD_269722455087_000 | computation | Reference Data From Materials Project: {formula:Na2Mg(CO3)2,spaceGroup:R-3,id:mp-6026} |
| RD_269727329513_000 | computation | Reference Data From Materials Project: {formula:LiBiF5,spaceGroup:I-4,id:mp-752483} |
| RD_269732898957_000 | computation | Reference Data From Materials Project: {formula:Li2CdSb,spaceGroup:Fm-3m,id:mp-16271} |
| RD_269735917297_000 | computation | Reference Data From Materials Project: {formula:ThRu2,spaceGroup:Fd-3m,id:mp-574438} |
| RD_269756879071_000 | computation | Reference Data From Materials Project: {formula:ThRu,spaceGroup:Ccmm,id:mp-12775} |
| RD_269767342234_000 | computation | Reference Data From Materials Project: {formula:Yb2Zr2O7,spaceGroup:Pmmb,id:mp-676382} |
| RD_269778681844_000 | computation | Reference Data From Materials Project: {formula:ThSiO4,spaceGroup:I4_1/amd,id:mp-5836} |
| RD_269782119220_000 | computation | Reference Data From Materials Project: {formula:Na2GeS3,spaceGroup:P2_1/c,id:mp-4068} |
| RD_269784559826_000 | computation | Reference Data From Materials Project: {formula:Rb4Ge9(H3N)5,spaceGroup:P2_1/c,id:mp-759330} |
| RD_269786154072_000 | computation | Reference Data From Materials Project: {formula:Li2VO3F,spaceGroup:P1,id:mp-765550} |
| RD_269799178693_000 | computation | Reference Data From Materials Project: {formula:K3Bi,spaceGroup:P6_3/mmc,id:mp-569940} |
| RD_269808606404_000 | computation | Reference Data From Materials Project: {formula:YInPt2,spaceGroup:P6_3/mmc,id:mp-510441} |
| RD_269816084085_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Fm-3m,id:mp-684673} |
| RD_269840744131_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:Fd-3m,id:mp-1425} |
| RD_269870932794_000 | computation | Reference Data From Materials Project: {formula:Bi9Ir2I3,spaceGroup:Pcmn,id:mp-680182} |
| RD_269870997068_000 | computation | Reference Data From Materials Project: {formula:SF6,spaceGroup:Im-3m,id:mp-8560} |
| RD_269906242305_000 | computation | Reference Data From Materials Project: {formula:LiYGa4,spaceGroup:P-6m2,id:mp-11743} |
| RD_269919240465_000 | computation | Reference Data From Materials Project: {formula:Rb2PtS2,spaceGroup:Immm,id:mp-7929} |
| RD_269919386330_000 | computation | Reference Data From Materials Project: {formula:VH4NO3,spaceGroup:Pbcm,id:mp-743581} |
| RD_269929237177_000 | computation | Reference Data From Materials Project: {formula:Li2TiO3,spaceGroup:C2/c,id:mp-676365} |
| RD_269929521200_000 | computation | Reference Data From Materials Project: {formula:PrB3,spaceGroup:P6_3/mmc,id:mp-16762} |
| RD_269934961990_000 | computation | Reference Data From Materials Project: {formula:Dy2Sn2O7,spaceGroup:Fd-3m,id:mp-20845} |
| RD_269946810174_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P-1,id:mp-770222} |
| RD_269955776361_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Cmcm,id:mp-31927} |
| RD_269963212068_000 | computation | Reference Data From Materials Project: {formula:HoBO3,spaceGroup:C2cm,id:mp-753056} |
| RD_269971244632_000 | computation | Reference Data From Materials Project: {formula:KBi6ClO9,spaceGroup:Ia-3d,id:mp-557071} |
| RD_269973237469_000 | computation | Reference Data From Materials Project: {formula:Lu2FeS4,spaceGroup:P1,id:mp-675858} |
| RD_270000325099_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:C2/m,id:mp-849983} |
| RD_270012976876_000 | computation | Reference Data From Materials Project: {formula:LiCr3(P3O10)2,spaceGroup:C2ce,id:mp-850368} |
| RD_270015933896_000 | computation | Reference Data From Materials Project: {formula:LuRh3,spaceGroup:Pm-3m,id:mp-865802} |
| RD_270025787118_000 | computation | Reference Data From Materials Project: {formula:Cr3Ag8(IO6)2,spaceGroup:P6_3/m,id:mp-565996} |
| RD_270027409249_000 | computation | Reference Data From Materials Project: {formula:BaAl9Ni2,spaceGroup:P6/mmm,id:mp-12549} |
| RD_270030746909_000 | computation | Reference Data From Materials Project: {formula:UH3,spaceGroup:Pm-3n,id:mp-504970} |
| RD_270031590884_000 | computation | Reference Data From Materials Project: {formula:CoP2H17N4O9,spaceGroup:P2_1/c,id:mp-744527} |
| RD_270034336573_000 | computation | Reference Data From Materials Project: {formula:CeCo4B,spaceGroup:P6/mmm,id:mp-21878} |
| RD_270034680041_000 | computation | Reference Data From Materials Project: {formula:FeAs2,spaceGroup:Pmnn,id:mp-2008} |
| RD_270053353735_000 | computation | Reference Data From Materials Project: {formula:SnPt3C,spaceGroup:Pm-3m,id:mp-20446} |
| RD_270072383404_000 | computation | Reference Data From Materials Project: {formula:Sb4Au(Xe2F11)2,spaceGroup:P-1,id:mp-554574} |
| RD_270083134738_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P2_1/c,id:mp-566014} |
| RD_270100345953_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5O12,spaceGroup:C2,id:mp-764759} |
| RD_270120831379_000 | computation | As 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_270137792453_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:C2/m,id:mp-714883} |
| RD_270144274074_000 | computation | Reference Data From Materials Project: {formula:NdZn,spaceGroup:Pm-3m,id:mp-1053} |
| RD_270144284693_000 | computation | Reference Data From Materials Project: {formula:Ca(PO3)2,spaceGroup:Cc,id:mp-561008} |
| RD_270149654357_000 | computation | Reference Data From Materials Project: {formula:In2Pt2O7,spaceGroup:Fd-3m,id:mp-755116} |
| RD_270153051592_000 | computation | Reference Data From Materials Project: {formula:KHSO4,spaceGroup:Pbca,id:mp-23800} |
| RD_270162823849_000 | computation | Reference Data From Materials Project: {formula:TaMn2Al,spaceGroup:Fm-3m,id:mp-867120} |
| RD_270168582021_000 | computation | Reference Data From Materials Project: {formula:Fe2Si,spaceGroup:P-3m1,id:mp-22787} |
| RD_270169699646_000 | computation | Reference Data From Materials Project: {formula:BaAl9Fe2,spaceGroup:P6/mmm,id:mp-16483} |
| RD_270182315110_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:P2_1/c,id:mp-31723} |
| RD_270194791256_000 | computation | Reference Data From Materials Project: {formula:Li2BiO3,spaceGroup:Cc,id:mp-769002} |
| RD_270199100932_000 | computation | Reference Data From Materials Project: {formula:Na2Zr(WO4)3,spaceGroup:I4_1,id:mp-566734} |
| RD_270219215112_000 | computation | Reference Data From Materials Project: {formula:Na6Be8O11,spaceGroup:P-1,id:mp-28559} |
| RD_270220426324_000 | computation | CdS 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_270222160114_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2SnO6,spaceGroup:C2/m,id:mp-770486} |
| RD_270230871472_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fm3,id:mp-667273} |
| RD_270268479625_000 | computation | Reference Data From Materials Project: {formula:Na8SnO6,spaceGroup:P6_3cm,id:mp-761931} |
| RD_270286082360_000 | computation | Reference Data From Materials Project: {formula:CeInPt,spaceGroup:P-62m,id:mp-640922} |
| RD_270305568136_000 | computation | Reference Data From Materials Project: {formula:CsNd(PO3)4,spaceGroup:P2_1,id:mp-17605} |
| RD_270312096239_000 | computation | Reference Data From Materials Project: {formula:U2Ni12As7,spaceGroup:P-6,id:mp-865508} |
| RD_270316371239_000 | computation | FeP in AFLOW crystal prototype AB4_oC20_20_a_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270323601119_000 | computation | Reference Data From Materials Project: {formula:Ta2S,spaceGroup:Pcam,id:mp-555935} |
| RD_270370559627_000 | computation | Reference Data From Materials Project: {formula:YbPmZn2,spaceGroup:Fm-3m,id:mp-865920} |
| RD_270386253497_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_270405657972_000 | computation | Reference Data From Materials Project: {formula:Np(NiGe)2,spaceGroup:I4/mmm,id:mp-570073} |
| RD_270414372108_000 | computation | Reference Data From Materials Project: {formula:Cs2TlBiF6,spaceGroup:Fm-3m,id:mp-557664} |
| RD_270422595186_000 | computation | Reference Data From Materials Project: {formula:Li2CuNi(PO4)2,spaceGroup:P2_1/m,id:mp-767151} |
| RD_270423582365_000 | computation | Reference Data From Materials Project: {formula:Mn3CuO8,spaceGroup:R-3m,id:mp-771841} |
| RD_270454740712_000 | computation | Reference Data From Materials Project: {formula:Ba4Bi3O11,spaceGroup:Cm2m,id:mp-755667} |
| RD_270455531776_000 | computation | Reference Data From Materials Project: {formula:Ti6Si2B,spaceGroup:P-62m,id:mp-11750} |
| RD_270464088925_000 | computation | Reference Data From Materials Project: {formula:Li9Mg12Fe(PO4)12,spaceGroup:P1,id:mp-745203} |
| RD_270464123522_000 | computation | Reference Data From Materials Project: {formula:TbGa3Os,spaceGroup:Pm-3m,id:mp-18462} |
| RD_270468245892_000 | computation | Reference Data From Materials Project: {formula:Ni3H12C10NO6,spaceGroup:P-3,id:mp-565911} |
| RD_270474967170_000 | computation | Reference Data From Materials Project: {formula:SbPd2,spaceGroup:Ccm2_1,id:mp-542106} |
| RD_270570415734_000 | computation | Reference Data From Materials Project: {formula:K4H4WC8(N4O)2,spaceGroup:Pnma,id:mp-735597} |
| RD_270578176078_000 | computation | Reference Data From Materials Project: {formula:VPPbO6,spaceGroup:P2_1/c,id:mp-542009} |
| RD_270601492253_000 | computation | MnSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_270602003647_000 | computation | Reference Data From Materials Project: {formula:CaH16C4N8(ClO2)2,spaceGroup:P2_1/c,id:mp-735603} |
| RD_270612380017_000 | computation | Reference Data From Materials Project: {formula:Li32Ti13Cr3O48,spaceGroup:P1,id:mp-777496} |
| RD_270636197213_000 | computation | Reference Data From Materials Project: {formula:Cd7(P2Cl3)2,spaceGroup:Pa3,id:mp-23476} |
| RD_270648757319_000 | computation | OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_270656097647_000 | computation | Reference Data From Materials Project: {formula:K2Zn3P4(HO3)4,spaceGroup:P2_1/c,id:mp-707310} |
| RD_270673484127_000 | computation | Reference Data From Materials Project: {formula:Na7Ga13,spaceGroup:R-3m,id:mp-571095} |
| RD_270702010373_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_270717896904_000 | computation | Reference Data From Materials Project: {formula:Tm5Sb3,spaceGroup:Pcmn,id:mp-543052} |
| RD_270718610775_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_270719930959_000 | computation | Reference Data From Materials Project: {formula:BaZnSiO4,spaceGroup:P6_3,id:mp-561305} |
| RD_270741522550_000 | computation | Reference Data From Materials Project: {formula:LaMg2Cu9,spaceGroup:P6_3/mmc,id:mp-510643} |
| RD_270766168151_000 | computation | Reference Data From Materials Project: {formula:In4(SnO4)3,spaceGroup:P1,id:mp-673669} |
| RD_270785996520_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-581601} |
| RD_270798391081_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-560826} |
| RD_270816039262_000 | computation | Reference Data From Materials Project: {formula:Sc2Co3Si,spaceGroup:P6_3/mmc,id:mp-27319} |
| RD_270848648245_000 | computation | Reference Data From Materials Project: {formula:TiZn3,spaceGroup:Pm-3m,id:mp-21289} |
| RD_270851349491_000 | computation | OSi in AFLOW crystal prototype A2B_oC24_20_abc_c (Orthorhombic Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_270856592839_000 | computation | Reference Data From Materials Project: {formula:Gd(HO)3,spaceGroup:P6_3/m,id:mp-24073} |
| RD_270859064552_000 | computation | Reference Data From Materials Project: {formula:Cr3O8,spaceGroup:C2/m,id:mp-557959} |
| RD_270865747968_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO)4,spaceGroup:P-43m,id:mp-18939} |
| RD_270866182535_000 | computation | Reference Data From Materials Project: {formula:LiNbAs2,spaceGroup:Cm,id:mp-676566} |
| RD_270873344668_000 | computation | Reference Data From Materials Project: {formula:TiGePd,spaceGroup:Pmnb,id:mp-20268} |
| RD_270876754885_000 | computation | Reference Data From Materials Project: {formula:Na2Ca29ZrSi16(O7F2)8,spaceGroup:P1,id:mp-735808} |
| RD_270896014627_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3CuO8,spaceGroup:R-3m,id:mp-770587} |
| RD_270898474615_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Co3(TeO8)2,spaceGroup:P1,id:mp-769585} |
| RD_270968334515_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2As(CO4)4,spaceGroup:Fd3,id:mp-772200} |
| RD_271045324475_000 | computation | Reference Data From Materials Project: {formula:ZnNi10P3,spaceGroup:P-3m1,id:mp-29884} |
| RD_271063574702_000 | computation | Reference Data From Materials Project: {formula:Eu3WO6,spaceGroup:Fm-3m,id:mp-770564} |
| RD_271076805377_000 | computation | Reference Data From Materials Project: {formula:LiMoS2,spaceGroup:P-1,id:mp-30248} |
| RD_271091038571_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (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_271092150678_000 | computation | Reference Data From Materials Project: {formula:Ag3AsSe3,spaceGroup:Pnma,id:mp-662599} |
| RD_271118593612_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:Pm,id:mp-770026} |
| RD_271123248789_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_271133322372_000 | computation | OSi in AFLOW crystal prototype A2B_oC48_63_defg_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_271135002496_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:P1,id:mp-851263} |
| RD_271145344626_000 | computation | Reference Data From Materials Project: {formula:ZrBe13,spaceGroup:Fm-3c,id:mp-30445} |
| RD_271151352572_000 | computation | Reference Data From Materials Project: {formula:Eu(MgGe)3,spaceGroup:Ccmm,id:mp-613838} |
| RD_271154843126_000 | computation | Reference Data From Materials Project: {formula:ZnFeH4O2F5,spaceGroup:I2mm,id:mp-763244} |
| RD_271166843850_000 | computation | Reference Data From Materials Project: {formula:Pm2SiCu,spaceGroup:Fm-3m,id:mp-865547} |
| RD_271215949949_000 | computation | Reference Data From Materials Project: {formula:CuH7C3SN3O4,spaceGroup:P2_1/c,id:mp-705524} |
| RD_271229631345_000 | computation | Reference Data From Materials Project: {formula:K2ReF6,spaceGroup:P-3m1,id:mp-7824} |
| RD_271232723410_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_271244388362_000 | computation | Fe 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_271256762814_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(CoO6)2,spaceGroup:Pbcn,id:mp-772468} |
| RD_271263081095_000 | computation | Reference Data From Materials Project: {formula:Nb2Br5,spaceGroup:Ccmm,id:mp-568616} |
| RD_271270354309_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imcm,id:mp-560336} |
| RD_271280173915_000 | computation | NTi 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_271298834112_000 | computation | Reference Data From Materials Project: {formula:SrRh2,spaceGroup:Fd-3m,id:mp-1328} |
| RD_271302750312_000 | computation | Reference Data From Materials Project: {formula:Tb(P3Ru)4,spaceGroup:Im3,id:mp-13245} |
| RD_271327173749_000 | computation | Reference Data From Materials Project: {formula:Ca(GaO2)2,spaceGroup:Pmnb,id:mp-4959} |
| RD_271341485291_000 | computation | Reference Data From Materials Project: {formula:Ba4Os6ClO18,spaceGroup:I23,id:mp-561099} |
| RD_271374416588_000 | computation | Reference Data From Materials Project: {formula:Na3Ni5O8,spaceGroup:C2/m,id:mp-764270} |
| RD_271381305501_000 | computation | Reference Data From Materials Project: {formula:ZnNi3C,spaceGroup:Pm-3m,id:mp-16290} |
| RD_271384414077_000 | computation | Reference Data From Materials Project: {formula:Li6V2OF11,spaceGroup:P1,id:mp-765834} |
| RD_271416309178_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_271417994222_000 | computation | Reference Data From Materials Project: {formula:KCdF3,spaceGroup:Pm-3m,id:mp-10175} |
| RD_271429676274_000 | computation | Reference Data From Materials Project: {formula:Sm3Al,spaceGroup:Pm-3m,id:mp-11222} |
| RD_271436998595_000 | computation | Reference Data From Materials Project: {formula:Pm2LiIr,spaceGroup:Fm-3m,id:mp-861956} |
| RD_271452990330_000 | computation | Reference Data From Materials Project: {formula:NbSbO4,spaceGroup:Pbnn,id:mp-3612} |
| RD_271472227152_000 | computation | Reference Data From Materials Project: {formula:HfFe2Sn,spaceGroup:Fm-3m,id:mp-866051} |
| RD_271479461499_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P-1,id:mp-853149} |
| RD_271496249473_000 | computation | Reference Data From Materials Project: {formula:FeCoH18(CN2)6,spaceGroup:R-3,id:mp-505732} |
| RD_271504891317_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Pnnm,id:mp-558014} |
| RD_271539098274_000 | computation | Reference Data From Materials Project: {formula:KAgF3,spaceGroup:Pm-3m,id:mp-13819} |
| RD_271543406339_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(Si2O5)2,spaceGroup:P2_1/c,id:mp-762571} |
| RD_271544529955_000 | computation | Reference Data From Materials Project: {formula:K2Mn(PSe3)2,spaceGroup:P2_1/c,id:mp-867228} |
| RD_271559903819_000 | computation | Reference Data From Materials Project: {formula:BMo2,spaceGroup:I4/mcm,id:mp-2501} |
| RD_271579929374_000 | computation | Reference Data From Materials Project: {formula:Ac2MgSn,spaceGroup:Fm-3m,id:mp-866103} |
| RD_271580760433_000 | computation | Reference Data From Materials Project: {formula:CsTiCoOF5,spaceGroup:Imma,id:mp-40502} |
| RD_271592990963_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:P1,id:mp-849981} |
| RD_271612973680_000 | computation | Reference Data From Materials Project: {formula:Pr(NiSb)2,spaceGroup:I4/mmm,id:mp-568703} |
| RD_271618291376_000 | computation | Reference Data From Materials Project: {formula:MgAl6O10,spaceGroup:Cm,id:mp-531782} |
| RD_271629678972_000 | computation | Reference Data From Materials Project: {formula:TeO2,spaceGroup:P4_32_12,id:mp-2739} |
| RD_271638990826_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:Pn2_1m,id:mp-763299} |
| RD_271660127141_000 | computation | Reference Data From Materials Project: {formula:HoGa3,spaceGroup:P6_3/mmc,id:mp-570953} |
| RD_271664974511_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P6_3/mmc,id:mp-868652} |
| RD_271669404070_000 | computation | Reference Data From Materials Project: {formula:Na(CuO)2,spaceGroup:P4_2/nmc,id:mp-760829} |
| RD_271680442044_000 | computation | Reference Data From Materials Project: {formula:Ba3Li2V2Cl4O7,spaceGroup:C2/m,id:mp-647476} |
| RD_271681156338_000 | computation | Reference Data From Materials Project: {formula:Cs3AlGe2O7,spaceGroup:C2/c,id:mp-561315} |
| RD_271702191201_000 | computation | Reference Data From Materials Project: {formula:Ba3Ce2C5O15F2,spaceGroup:C2/m,id:mp-581090} |
| RD_271731930082_000 | computation | Reference Data From Materials Project: {formula:BaY2NiO5,spaceGroup:Immm,id:mp-19325} |
| RD_271736040000_000 | computation | Reference Data From Materials Project: {formula:LuZrRu2,spaceGroup:Fm-3m,id:mp-865434} |
| RD_271738123536_000 | computation | Reference Data From Materials Project: {formula:NbO,spaceGroup:Pm-3m,id:mp-2311} |
| RD_271744935289_000 | computation | Reference Data From Materials Project: {formula:NbOF3,spaceGroup:P2_12_12_1,id:mp-760762} |
| RD_271774912793_000 | computation | Reference Data From Materials Project: {formula:TiZn2O4,spaceGroup:C2,id:mp-532524} |
| RD_271775483180_000 | computation | Reference Data From Materials Project: {formula:EuAg,spaceGroup:P1,id:mp-623782} |
| RD_271816589848_000 | computation | Reference Data From Materials Project: {formula:CuH5C5NCl,spaceGroup:P2_1/c,id:mp-570040} |
| RD_271823089015_000 | computation | Reference Data From Materials Project: {formula:Be2CoIr,spaceGroup:Fm-3m,id:mp-867274} |
| RD_271826191818_000 | computation | Reference Data From Materials Project: {formula:Fe2C,spaceGroup:P6/mmm,id:mp-568503} |
| RD_271831719154_000 | computation | NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_271833884110_000 | computation | Reference Data From Materials Project: {formula:Li3V(FeO3)2,spaceGroup:Ccm2_1,id:mp-764205} |
| RD_271853108470_000 | computation | Reference Data From Materials Project: {formula:NdGa3(BO3)4,spaceGroup:R32,id:mp-561187} |
| RD_271853225407_000 | computation | Reference Data From Materials Project: {formula:ZnAgF3,spaceGroup:Pm-3m,id:mp-14099} |
| RD_271859058160_000 | computation | N in AFLOW crystal prototype A_cP8_205_c (alpha-N2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_271861041965_000 | computation | FeN in AFLOW crystal prototype A8B_tI18_139_deh_a (metal-nitride; Fe16N2, ICSD #41953). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_271874186443_000 | computation | Reference Data From Materials Project: {formula:CrN,spaceGroup:Fm-3m,id:mp-2132} |
| RD_271911203717_000 | computation | Reference Data From Materials Project: {formula:FeCo2(CN)6,spaceGroup:F-43m,id:mp-22015} |
| RD_271917478696_000 | computation | Reference Data From Materials Project: {formula:Cu3As4,spaceGroup:Immm,id:mp-633403} |
| RD_271921387790_000 | computation | Reference Data From Materials Project: {formula:PuNi5,spaceGroup:P6/mmm,id:mp-21315} |
| RD_271940589802_000 | computation | Reference Data From Materials Project: {formula:SrV3P4O17,spaceGroup:P2_12_12_1,id:mp-19671} |
| RD_271943371238_000 | computation | Reference Data From Materials Project: {formula:HoCl3,spaceGroup:P6_3/mmc,id:mp-864662} |
| RD_271965396762_000 | computation | Reference Data From Materials Project: {formula:Ho2CdSe4,spaceGroup:Fd-3m,id:mp-4284} |
| RD_271982499466_000 | computation | Reference Data From Materials Project: {formula:W2NCl9,spaceGroup:P2_1/c,id:mp-583581} |
| RD_271998351156_000 | computation | Reference Data From Materials Project: {formula:YbAu2,spaceGroup:I4/mmm,id:mp-1668} |
| RD_272013415697_000 | computation | Reference Data From Materials Project: {formula:Tb4SiBr6,spaceGroup:Pmcb,id:mp-30283} |
| RD_272030742887_000 | computation | Reference Data From Materials Project: {formula:Dy4CdCo,spaceGroup:F-43m,id:mp-571376} |
| RD_272071052851_000 | computation | Reference Data From Materials Project: {formula:YPbAu,spaceGroup:F-43m,id:mp-621592} |
| RD_272073612038_000 | computation | Reference Data From Materials Project: {formula:Li4MnCo3O8,spaceGroup:C2/m,id:mp-868334} |
| RD_272076026457_000 | computation | Reference Data From Materials Project: {formula:TmMn2,spaceGroup:P6_3/mmc,id:mp-30786} |
| RD_272079061227_000 | computation | Reference Data From Materials Project: {formula:Ti2O3,spaceGroup:P-31c,id:mp-776655} |
| RD_272104753597_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P2_1/c,id:mp-689964} |
| RD_272112403085_000 | computation | Reference Data From Materials Project: {formula:PdF4,spaceGroup:F2dd,id:mp-13868} |
| RD_272115646348_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_272119769228_000 | computation | Reference Data From Materials Project: {formula:InBi37Br48,spaceGroup:P6_3,id:mp-680466} |
| RD_272148273988_000 | computation | Reference Data From Materials Project: {formula:TcO3F,spaceGroup:P2_1/c,id:mp-555390} |
| RD_272163961457_000 | computation | Reference Data From Materials Project: {formula:Rb3ErO3,spaceGroup:C2/m,id:mp-757116} |
| RD_272168755163_000 | computation | Reference Data From Materials Project: {formula:YSiPd,spaceGroup:Pmnm,id:mp-505467} |
| RD_272169775257_000 | computation | MgY in AFLOW crystal prototype A24B5_cI58_217_2g_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_272174004088_000 | computation | Reference Data From Materials Project: {formula:PrCo9Si4,spaceGroup:I4/mcm,id:mp-18285} |
| RD_272174461526_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pb2_1a,id:mp-761812} |
| RD_272188739544_000 | computation | Reference Data From Materials Project: {formula:MnCoGe,spaceGroup:P6_3/mmc,id:mp-20565} |
| RD_272207031250_000 | computation | Reference Data From Materials Project: {formula:Fe3BO5,spaceGroup:P2/m,id:mp-504752} |
| RD_272212619303_000 | computation | Reference Data From Materials Project: {formula:AgHg2PO4,spaceGroup:Pmcb,id:mp-556798} |
| RD_272213299903_000 | computation | Reference Data From Materials Project: {formula:Co6OF11,spaceGroup:P1,id:mp-764455} |
| RD_272218856921_000 | computation | Reference Data From Materials Project: {formula:Mo2C,spaceGroup:Pcnb,id:mp-1552} |
| RD_272237502585_000 | computation | Reference Data From Materials Project: {formula:LaInCu2,spaceGroup:Fm-3m,id:mp-20491} |