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_446711501419_000 | computation | Reference Data From Materials Project: {formula:Li7Ni2P7O24,spaceGroup:P2/c,id:mp-868151} |
| RD_446715063632_000 | computation | Reference Data From Materials Project: {formula:Eu(Al10V)2,spaceGroup:Fd-3m,id:mp-567527} |
| RD_446760522506_000 | computation | Reference Data From Materials Project: {formula:Zn2AgAu,spaceGroup:Fm-3m,id:mp-31171} |
| RD_446768364165_000 | computation | Reference Data From Materials Project: {formula:Li(NiS)2,spaceGroup:P-3m1,id:mp-755570} |
| RD_446806375759_000 | computation | Reference Data From Materials Project: {formula:VSb2NCl14,spaceGroup:P2_1/c,id:mp-651728} |
| RD_446807862467_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_364968429023_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_364968429023_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_446813366060_000 | computation | Reference Data From Materials Project: {formula:Li2V3SnO8,spaceGroup:P2_12_12_1,id:mp-774946} |
| RD_446831020162_000 | computation | Reference Data From Materials Project: {formula:Ca2B8H2O15,spaceGroup:P-1,id:mp-706291} |
| RD_446831406446_000 | computation | Reference Data From Materials Project: {formula:NaCoF3,spaceGroup:Pbnm,id:mp-555201} |
| RD_446865315360_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-763323} |
| RD_446871564569_000 | computation | Reference Data From Materials Project: {formula:Ti9SnO20,spaceGroup:C2/m,id:mp-761148} |
| RD_446873449322_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:P2_1/c,id:mp-32085} |
| RD_446881382419_000 | computation | Reference Data From Materials Project: {formula:NaY(SiO3)2,spaceGroup:P2_1/c,id:mp-560039} |
| RD_446887012717_000 | computation | AlMn in AFLOW crystal prototype A6B_oC28_63_efg_c (MnAl6). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_446891673590_000 | computation | Reference Data From Materials Project: {formula:Ba2Ho2Al3Si5N11O3,spaceGroup:P3m1,id:mp-684935} |
| RD_446900108580_000 | computation | Reference Data From Materials Project: {formula:CaAcHg2,spaceGroup:Fm-3m,id:mp-865173} |
| RD_446914616449_000 | computation | Reference Data From Materials Project: {formula:TiMnRh2,spaceGroup:Fm-3m,id:mp-865523} |
| RD_446924392192_000 | computation | Reference Data From Materials Project: {formula:K2U3(TeO7)2,spaceGroup:P-1,id:mp-11887} |
| RD_446936186035_000 | computation | Reference Data From Materials Project: {formula:V3Rh,spaceGroup:Pm-3n,id:mp-1578} |
| RD_446939462879_000 | computation | Reference Data From Materials Project: {formula:YbAl2Ni,spaceGroup:Cmcm,id:mp-12782} |
| RD_446953990074_000 | computation | Reference Data From Materials Project: {formula:Pm2MgSn,spaceGroup:Fm-3m,id:mp-863703} |
| RD_446969692411_000 | computation | Reference Data From Materials Project: {formula:KI,spaceGroup:Fm-3m,id:mp-22898} |
| RD_446972363986_000 | computation | Reference Data From Materials Project: {formula:Pr2C(NO)2,spaceGroup:P-3m1,id:mp-9497} |
| RD_446990306516_000 | computation | Reference Data From Materials Project: {formula:NbFe2,spaceGroup:P6_3/mmc,id:mp-568901} |
| RD_447006559568_000 | computation | Reference Data From Materials Project: {formula:Na6V2B4SO16,spaceGroup:Fd3,id:mp-781738} |
| RD_447027243625_000 | computation | Reference Data From Materials Project: {formula:YZn12,spaceGroup:I4/mmm,id:mp-30886} |
| RD_447030691783_000 | computation | Reference Data From Materials Project: {formula:YCo3,spaceGroup:R-3m,id:mp-2588} |
| RD_447041722643_000 | computation | Reference Data From Materials Project: {formula:HfSnRu2,spaceGroup:Fm-3m,id:mp-866219} |
| RD_447047258271_000 | computation | Reference Data From Materials Project: {formula:KHgF3,spaceGroup:Pm-3m,id:mp-7483} |
| RD_447058788814_000 | computation | Reference Data From Materials Project: {formula:LaCu5,spaceGroup:P6/mmm,id:mp-2613} |
| RD_447068719866_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_226337667194_000 and ClusterEnergyAndForces_5atom_Si__TE_226337667194_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_447071797024_000 | computation | Reference Data From Materials Project: {formula:YInNi,spaceGroup:P-62m,id:mp-672299} |
| RD_447082060641_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_447102489923_000 | computation | Reference Data From Materials Project: {formula:Li24Ti5Cr7O36,spaceGroup:P1,id:mp-771302} |
| RD_447107399550_000 | computation | Reference Data From Materials Project: {formula:Cr3Ag8(IO6)2,spaceGroup:P6_3/m,id:mp-565996} |
| RD_447118763483_000 | computation | Reference Data From Materials Project: {formula:ScCd3,spaceGroup:P6_3/mmc,id:mp-30494} |
| RD_447157488514_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3P4O15,spaceGroup:Pn2_1a,id:mp-773417} |
| RD_447158704196_000 | computation | Reference Data From Materials Project: {formula:Tb,spaceGroup:P6_3/mmc,id:mp-18} |
| RD_447167593886_000 | computation | Reference Data From Materials Project: {formula:RbPPbS4,spaceGroup:P2_12_12_1,id:mp-638009} |
| RD_447190454001_000 | computation | Reference Data From Materials Project: {formula:NaNb10O18,spaceGroup:P2_1/c,id:mp-29162} |
| RD_447219549950_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Cc,id:mp-585433} |
| RD_447248388570_000 | computation | Reference Data From Materials Project: {formula:LaIO,spaceGroup:P4/nmm,id:mp-30993} |
| RD_447266055043_000 | computation | Reference Data From Materials Project: {formula:BaYFe2O5,spaceGroup:P4/mmm,id:mp-24947} |
| RD_447276115486_000 | computation | Reference Data From Materials Project: {formula:Tb2Al6Si4Au,spaceGroup:R-3m,id:mp-11629} |
| RD_447280007720_000 | computation | Reference Data From Materials Project: {formula:Sr4N3,spaceGroup:P1,id:mp-685023} |
| RD_447286487232_000 | computation | Reference Data From Materials Project: {formula:LiVFeP2(HO5)2,spaceGroup:P1,id:mp-767445} |
| RD_447288360637_000 | computation | Reference Data From Materials Project: {formula:Rb2GeSe3,spaceGroup:C2/m,id:mp-9794} |
| RD_447306998259_000 | computation | Reference Data From Materials Project: {formula:WOF3,spaceGroup:P2_12_12_1,id:mp-767001} |
| RD_447315839607_000 | computation | Reference Data From Materials Project: {formula:DyInRh,spaceGroup:P-62m,id:mp-567588} |
| RD_447320835345_000 | computation | Reference Data From Materials Project: {formula:Pr(BO2)3,spaceGroup:C2/c,id:mp-11183} |
| RD_447339309938_000 | computation | Reference Data From Materials Project: {formula:CaAl2Si2(H2O5)2,spaceGroup:Pmcn,id:mp-505288} |
| RD_447351429728_000 | computation | OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_447357518456_000 | computation | Reference Data From Materials Project: {formula:Li2TiTeO6,spaceGroup:Pnn2,id:mp-756117} |
| RD_447365221785_000 | computation | Reference Data From Materials Project: {formula:YbGa7Au3,spaceGroup:R-3c,id:mp-17668} |
| RD_447384562206_000 | computation | Reference Data From Materials Project: {formula:C37F21,spaceGroup:P1,id:mp-555948} |
| RD_447386048559_000 | computation | P 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_447394236466_000 | computation | Reference Data From Materials Project: {formula:Sr3InP3,spaceGroup:Pmnb,id:mp-616026} |
| RD_447404032299_000 | computation | Reference Data From Materials Project: {formula:Ca3AsN,spaceGroup:Pm-3m,id:mp-7223} |
| RD_447442695415_000 | computation | Reference Data From Materials Project: {formula:DyCu(MoO4)2,spaceGroup:Pcab,id:mp-560432} |
| RD_447446624194_000 | computation | Reference Data From Materials Project: {formula:LiMnV(P2O7)2,spaceGroup:P1,id:mp-764484} |
| RD_447449158992_000 | computation | AsGa 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_447457882238_000 | computation | Reference Data From Materials Project: {formula:Lu2NiRu,spaceGroup:Fm-3m,id:mp-865335} |
| RD_447472379477_000 | computation | Reference Data From Materials Project: {formula:Li24Ti11CrO36,spaceGroup:C2,id:mp-779092} |
| RD_447517976059_000 | computation | Reference Data From Materials Project: {formula:LiCu2P5O16,spaceGroup:Pc,id:mp-585339} |
| RD_447538029321_000 | computation | Reference Data From Materials Project: {formula:Al4C3,spaceGroup:R-3m,id:mp-1591} |
| RD_447545368526_000 | computation | Reference Data From Materials Project: {formula:FeCoPO4F,spaceGroup:Cc,id:mp-705338} |
| RD_447572452694_000 | computation | Reference Data From Materials Project: {formula:Be2NiIr,spaceGroup:Fm-3m,id:mp-865229} |
| RD_447576585064_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Pm,id:mp-780497} |
| RD_447582412305_000 | computation | Reference Data From Materials Project: {formula:B2S3,spaceGroup:R-3c,id:mp-866066} |
| RD_447583947544_000 | computation | Reference Data From Materials Project: {formula:Li2Ca2Si5O13,spaceGroup:P-1,id:mp-560247} |
| RD_447591678601_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe3(SbO8)2,spaceGroup:P1,id:mp-865132} |
| RD_447596270871_000 | computation | Reference Data From Materials Project: {formula:ZnTe6O13,spaceGroup:R-3,id:mp-560198} |
| RD_447600777949_000 | computation | Reference Data From Materials Project: {formula:Li4V3Ni2Sn3O16,spaceGroup:P1,id:mp-777392} |
| RD_447603689480_000 | computation | Reference Data From Materials Project: {formula:Ca11Si4SO18,spaceGroup:I-4m2,id:mp-555508} |
| RD_447613053705_000 | computation | Reference Data From Materials Project: {formula:NbO2F,spaceGroup:P2/c,id:mp-39025} |
| RD_447614330885_000 | computation | Reference Data From Materials Project: {formula:BaPr2MnS5,spaceGroup:I4/mcm,id:mp-16124} |
| RD_447622857211_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_447625048797_000 | computation | Si in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_447626536543_000 | computation | Reference Data From Materials Project: {formula:TlNi,spaceGroup:P6_3/mmc,id:mp-11524} |
| RD_447655602251_000 | computation | Reference Data From Materials Project: {formula:HXeF7,spaceGroup:R-3,id:mp-602659} |
| RD_447659370053_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_447692841529_000 | computation | Reference Data From Materials Project: {formula:LaB2Ir3,spaceGroup:P6/mmm,id:mp-10112} |
| RD_447695968484_000 | computation | Reference Data From Materials Project: {formula:Sr3P6(N4O3)2,spaceGroup:P-3,id:mp-557650} |
| RD_447699342591_000 | computation | Reference Data From Materials Project: {formula:Mn3Ge,spaceGroup:Pm-3m,id:mp-20139} |
| RD_447735023269_000 | computation | Reference Data From Materials Project: {formula:Rb3YF6,spaceGroup:I4/mmm,id:mp-7617} |
| RD_447760486531_000 | computation | Reference Data From Materials Project: {formula:MoH4O5,spaceGroup:P2_1/c,id:mp-744482} |
| RD_447770660952_000 | computation | Reference Data From Materials Project: {formula:Te3Pd10,spaceGroup:Fd-3m,id:mp-30067} |
| RD_447777073273_000 | computation | Reference Data From Materials Project: {formula:AlAu4,spaceGroup:P2_13,id:mp-1490} |
| RD_447783337838_000 | computation | Reference Data From Materials Project: {formula:Rb2Se,spaceGroup:Fm-3m,id:mp-11327} |
| RD_447787565287_000 | computation | Reference Data From Materials Project: {formula:RbIn(WO4)2,spaceGroup:P-3m1,id:mp-504667} |
| RD_447792414256_000 | computation | Reference Data From Materials Project: {formula:Ce(SeO4)2,spaceGroup:Pcab,id:mp-21838} |
| RD_447800205934_000 | computation | Reference Data From Materials Project: {formula:Li(ReO3)5,spaceGroup:P-1,id:mp-686110} |
| RD_447803468590_000 | computation | Reference Data From Materials Project: {formula:ScNi4Sn,spaceGroup:F-43m,id:mp-11808} |
| RD_447806600750_000 | computation | Reference Data From Materials Project: {formula:PuAl2,spaceGroup:Fd-3m,id:mp-21416} |
| RD_447826868424_000 | computation | Reference Data From Materials Project: {formula:Y2Ge2O7,spaceGroup:P4_32_12,id:mp-13546} |
| RD_447834119822_000 | computation | Reference Data From Materials Project: {formula:Mo2P3O13,spaceGroup:P2_1/c,id:mp-504212} |
| RD_447845548301_000 | computation | Reference Data From Materials Project: {formula:MnSb,spaceGroup:P6_3/mmc,id:mp-786} |
| RD_447851051809_000 | computation | Reference Data From Materials Project: {formula:ZnCrO4,spaceGroup:C2/m,id:mp-772296} |
| RD_447869681114_000 | computation | Reference Data From Materials Project: {formula:K5YNi2(NO2)12,spaceGroup:Pn3,id:mp-687239} |
| RD_447927216928_000 | computation | Reference Data From Materials Project: {formula:LiMnP3(HO5)2,spaceGroup:P2_1/c,id:mp-780095} |
| RD_447938621798_000 | computation | MoS in AFLOW crystal prototype AB2_hP6_194_c_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_447961044897_000 | computation | CdSe 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_447962840527_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO3)4,spaceGroup:P2_1/c,id:mp-777509} |
| RD_447979706567_000 | computation | HO in AFLOW crystal prototype AB_tP16_92_b_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_447986910241_000 | computation | Reference Data From Materials Project: {formula:B7H10,spaceGroup:P2_12_12_1,id:mp-27820} |
| RD_447998400289_000 | computation | Reference Data From Materials Project: {formula:KNiF3,spaceGroup:Pm-3m,id:mp-560976} |
| RD_448001221945_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:C2/m,id:mp-779987} |
| RD_448010047243_000 | computation | Reference Data From Materials Project: {formula:NaNiPO4,spaceGroup:Pnma,id:mp-777050} |
| RD_448017013411_000 | computation | Reference Data From Materials Project: {formula:GaFeRh2,spaceGroup:Fm-3m,id:mp-865170} |
| RD_448020540224_000 | computation | Reference Data From Materials Project: {formula:Ho2Cu(GeO3)4,spaceGroup:P-1,id:mp-16056} |
| RD_448029551212_000 | computation | PdTi in AFLOW crystal prototype A2B_oI6_71_e_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': 2} |
| RD_448036321064_000 | computation | Reference Data From Materials Project: {formula:P4O9,spaceGroup:R-3c,id:mp-541846} |
| RD_448055881518_000 | computation | Zr 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_448060781469_000 | computation | Reference Data From Materials Project: {formula:SeCl4,spaceGroup:C2/c,id:mp-540675} |
| RD_448061171724_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_448083492813_000 | computation | CuPd in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_448096597086_000 | computation | Reference Data From Materials Project: {formula:Sc2FeB2Rh5,spaceGroup:P4/mbm,id:mp-542023} |
| RD_448108830113_000 | computation | Reference Data From Materials Project: {formula:B3H4,spaceGroup:Pbn2_1,id:mp-29446} |
| RD_448116427193_000 | computation | Reference Data From Materials Project: {formula:Tm2TeO2,spaceGroup:P-3m1,id:mp-754827} |
| RD_448144599655_000 | computation | Reference Data From Materials Project: {formula:TbHg3,spaceGroup:P6_3/mmc,id:mp-867288} |
| RD_448149320968_000 | computation | MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h (Hausmannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_448156685576_000 | computation | Reference Data From Materials Project: {formula:TiBe2,spaceGroup:Fd-3m,id:mp-2749} |
| RD_448163353718_000 | computation | Reference Data From Materials Project: {formula:CrAg3ClO4,spaceGroup:P4/nmm,id:mp-566124} |
| RD_448170461443_000 | computation | Reference Data From Materials Project: {formula:Ti3O5,spaceGroup:C2/c,id:mp-556754} |
| RD_448187483462_000 | computation | Reference Data From Materials Project: {formula:PC2S2N3,spaceGroup:P-1,id:mp-652353} |
| RD_448227027320_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_448240048980_000 | computation | Reference Data From Materials Project: {formula:LaInAu,spaceGroup:P-62m,id:mp-21438} |
| RD_448241210523_000 | computation | Reference Data From Materials Project: {formula:Li6ZrBeF12,spaceGroup:I4_1/amd,id:mp-559708} |
| RD_448247783165_000 | computation | Reference Data From Materials Project: {formula:ScN,spaceGroup:Pm-3m,id:mp-12981} |
| RD_448318073870_000 | computation | Reference Data From Materials Project: {formula:Sm,spaceGroup:P6_3/mmc,id:mp-68} |
| RD_448340227112_000 | computation | Reference Data From Materials Project: {formula:Na2Ti9O19,spaceGroup:C2/m,id:mp-650929} |
| RD_448347187292_000 | computation | Reference Data From Materials Project: {formula:UAs2Pd,spaceGroup:P4/nmm,id:mp-4206} |
| RD_448365742681_000 | computation | Reference Data From Materials Project: {formula:Mn2CuO4,spaceGroup:Imma,id:mp-34563} |
| RD_448372292096_000 | computation | Reference Data From Materials Project: {formula:SrZrSe3,spaceGroup:Pmnb,id:mp-541570} |
| RD_448374182886_000 | computation | Reference Data From Materials Project: {formula:Ba3LuIr2O9,spaceGroup:P6_3/mmc,id:mp-556674} |
| RD_448377672853_000 | computation | Reference Data From Materials Project: {formula:ErPPd,spaceGroup:Pmnb,id:mp-8919} |
| RD_448392099155_000 | computation | Reference Data From Materials Project: {formula:CsP4N7,spaceGroup:Pnma,id:mp-679983} |
| RD_448401490536_000 | computation | Reference Data From Materials Project: {formula:Yb(MnAs)2,spaceGroup:P-3m1,id:mp-9592} |
| RD_448407277921_000 | computation | Reference Data From Materials Project: {formula:V3Au,spaceGroup:Pm-3n,id:mp-839} |
| RD_448412798631_000 | computation | Reference Data From Materials Project: {formula:Li6Sn2B4SO16,spaceGroup:Fd3,id:mp-769001} |
| RD_448415775216_000 | computation | Reference Data From Materials Project: {formula:LiInF4,spaceGroup:Pcnb,id:mp-8892} |
| RD_448420994900_000 | computation | Reference Data From Materials Project: {formula:CrBr3,spaceGroup:R-3,id:mp-27734} |
| RD_448429637666_000 | computation | CaO 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_448439337745_000 | computation | Reference Data From Materials Project: {formula:SrNi3(P2O7)2,spaceGroup:P2_1/c,id:mp-19211} |
| RD_448445372220_000 | computation | Reference Data From Materials Project: {formula:ZrPtPb,spaceGroup:F-43m,id:mp-961709} |
| RD_448445832667_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_448469397328_000 | computation | Reference Data From Materials Project: {formula:Sr2NiSe2(ClO3)2,spaceGroup:P2_1/c,id:mp-566796} |
| RD_448475514415_000 | computation | Reference Data From Materials Project: {formula:KDy2Cl7,spaceGroup:P2_1/c,id:mp-540942} |
| RD_448490262281_000 | computation | Reference Data From Materials Project: {formula:Ag2WO4,spaceGroup:Pnnm,id:mp-504466} |
| RD_448504398809_000 | computation | Reference Data From Materials Project: {formula:VP2(HO)6,spaceGroup:C2/c,id:mp-735524} |
| RD_448513842305_000 | computation | Reference Data From Materials Project: {formula:GeH8N2OF6,spaceGroup:Pnma,id:mp-703461} |
| RD_448517846063_000 | computation | Reference Data From Materials Project: {formula:Be(PO3)2,spaceGroup:C222_1,id:mp-560521} |
| RD_448528402420_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:Fm-3m,id:mp-97} |
| RD_448529739353_000 | computation | Reference Data From Materials Project: {formula:FeAgTe2,spaceGroup:P-3m1,id:mp-29659} |
| RD_448531024509_000 | computation | Reference Data From Materials Project: {formula:LiZnPO4,spaceGroup:Pc2_1n,id:mp-559934} |
| RD_448538412280_000 | computation | Reference Data From Materials Project: {formula:Li9Mn14O32,spaceGroup:Cm,id:mp-767904} |
| RD_448578549808_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-778862} |
| RD_448590154608_000 | computation | Reference Data From Materials Project: {formula:SnAu5,spaceGroup:R32,id:mp-30418} |
| RD_448596917694_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:P-6m2,id:mp-13036} |
| RD_448601046336_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570437} |
| RD_448606265447_000 | computation | Reference Data From Materials Project: {formula:Gd3CuGeS7,spaceGroup:P6_3,id:mp-573114} |
| RD_448608296806_000 | computation | Reference Data From Materials Project: {formula:LiMo2(PO4)3,spaceGroup:C2,id:mp-585265} |
| RD_448613220947_000 | computation | Reference Data From Materials Project: {formula:NdSnPt,spaceGroup:P-62m,id:mp-21111} |
| RD_448616706652_000 | computation | Reference Data From Materials Project: {formula:Li4Cu(PO4)2,spaceGroup:P1,id:mp-26248} |
| RD_448666788417_000 | computation | Reference Data From Materials Project: {formula:Co2TeCl2O3,spaceGroup:P2_1/m,id:mp-561643} |
| RD_448669511326_000 | computation | Reference Data From Materials Project: {formula:ZrNiSn,spaceGroup:F-43m,id:mp-924129} |
| RD_448671157751_000 | computation | Reference Data From Materials Project: {formula:Ca2YAs(WO6)2,spaceGroup:I4_1/a,id:mp-562728} |
| RD_448672952297_000 | computation | Reference Data From Materials Project: {formula:NpB2,spaceGroup:P6/mmm,id:mp-1083} |
| RD_448673185649_000 | computation | NiTi 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': 2} |
| RD_448674299555_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_448683811130_000 | computation | Reference Data From Materials Project: {formula:NdNiSnH2,spaceGroup:P6_3/mmc,id:mp-510582} |
| RD_448687567871_000 | computation | Reference Data From Materials Project: {formula:NbCo3,spaceGroup:P6_3mc,id:mp-570557} |
| RD_448695727366_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_346793377933_000 and ClusterEnergyAndForces_7atom_Si__TE_346793377933_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_448712233667_000 | computation | Reference Data From Materials Project: {formula:RbNbO3,spaceGroup:C2/m,id:mp-756063} |
| RD_448717348402_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:Pm,id:mp-773742} |
| RD_448732299481_000 | computation | Reference Data From Materials Project: {formula:TiZnAu2,spaceGroup:Fm-3m,id:mp-865730} |
| RD_448739713758_000 | computation | Reference Data From Materials Project: {formula:Li2MnFeO4,spaceGroup:Imma,id:mp-770627} |
| RD_448760339479_000 | computation | Reference Data From Materials Project: {formula:Ni7(PO4)6,spaceGroup:C2/m,id:mp-704235} |
| RD_448761420328_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NbO8,spaceGroup:P6_3mc,id:mp-775796} |
| RD_448766569490_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_448776384890_000 | computation | Reference Data From Materials Project: {formula:CaZn2(PO)2,spaceGroup:P-3m1,id:mp-634817} |
| RD_448778872582_000 | computation | Reference Data From Materials Project: {formula:KSn2F5,spaceGroup:P3,id:mp-686295} |
| RD_448811328889_000 | computation | Reference Data From Materials Project: {formula:LuZrSb,spaceGroup:I4/mmm,id:mp-31440} |
| RD_448811926223_000 | computation | Reference Data From Materials Project: {formula:K2Ca2(SO4)3,spaceGroup:P2_12_12_1,id:mp-15600} |
| RD_448854561417_000 | computation | Reference Data From Materials Project: {formula:Pa3Sb,spaceGroup:Pm-3m,id:mp-862862} |
| RD_448870811474_000 | computation | Reference Data From Materials Project: {formula:ErBPd3,spaceGroup:Pm-3m,id:mp-10061} |
| RD_448884093676_000 | computation | Reference Data From Materials Project: {formula:Ca(Nd2Se3)4,spaceGroup:Cc,id:mp-38586} |
| RD_448906051039_000 | computation | Reference Data From Materials Project: {formula:Lu2SiO5,spaceGroup:P2_1/c,id:mp-18195} |
| RD_448917217570_000 | computation | Reference Data From Materials Project: {formula:Li8IrO6,spaceGroup:R-3,id:mp-8469} |
| RD_448929691622_000 | computation | Reference Data From Materials Project: {formula:Ba6Lu2(WO6)3,spaceGroup:R-3m,id:mp-19673} |
| RD_448964840749_000 | computation | Reference Data From Materials Project: {formula:H4CS(NO)2,spaceGroup:Pmnb,id:mp-706973} |
| RD_448964874849_000 | computation | Reference Data From Materials Project: {formula:Sr2CaUO6,spaceGroup:P2_1/c,id:mp-14551} |
| RD_448974099389_000 | computation | Reference Data From Materials Project: {formula:BiBr3,spaceGroup:P2_1/c,id:mp-610430} |
| RD_448984454946_000 | computation | Reference Data From Materials Project: {formula:Mn2CrCo,spaceGroup:Fm-3m,id:mp-864955} |
| RD_448989764927_000 | computation | Reference Data From Materials Project: {formula:Tb3Al,spaceGroup:Pm-3m,id:mp-11226} |
| RD_449000675213_000 | computation | Reference Data From Materials Project: {formula:Yb2LiTl,spaceGroup:Fm-3m,id:mp-864769} |
| RD_449001764247_000 | computation | Reference Data From Materials Project: {formula:PrAg,spaceGroup:Pm-3m,id:mp-2525} |
| RD_449005102629_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr5O16,spaceGroup:Cm,id:mp-778301} |
| RD_449052576900_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(TeO4)3,spaceGroup:P2,id:mp-758894} |
| RD_449082478320_000 | computation | Reference Data From Materials Project: {formula:LiMnP2(HO4)2,spaceGroup:Cc,id:mp-851077} |
| RD_449109427058_000 | computation | Reference Data From Materials Project: {formula:Pr2C3,spaceGroup:I-43d,id:mp-683} |
| RD_449123561407_000 | computation | Reference Data From Materials Project: {formula:Yb(Ga3Te5)2,spaceGroup:C2,id:mp-676644} |
| RD_449130656354_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-765918} |
| RD_449137976005_000 | computation | Reference Data From Materials Project: {formula:Mg3Ir,spaceGroup:P6_3/mmc,id:mp-30739} |
| RD_449156845662_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_576787868782_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_576787868782_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_449161172578_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:I-4,id:mp-762018} |
| RD_449181220694_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(BO3)2,spaceGroup:P2_1/c,id:mp-765261} |
| RD_449184964383_000 | computation | Reference Data From Materials Project: {formula:HCNO,spaceGroup:C2/c,id:mp-24230} |
| RD_449198629468_000 | computation | Reference Data From Materials Project: {formula:Ti2GaC,spaceGroup:P6_3/mmc,id:mp-12537} |
| RD_449207151146_000 | computation | Reference Data From Materials Project: {formula:S4N2O3F,spaceGroup:P2_1/c,id:mp-555707} |
| RD_449213727258_000 | computation | Reference Data From Materials Project: {formula:Bi8(P2O9)3,spaceGroup:P1,id:mp-676668} |
| RD_449221170416_000 | computation | Reference Data From Materials Project: {formula:Na2Co6O7,spaceGroup:P4_2nm,id:mp-765946} |
| RD_449222870438_000 | computation | Reference Data From Materials Project: {formula:NiPH4ClO3,spaceGroup:Pbca,id:mp-744212} |
| RD_449226450071_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Li, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10173) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_449255376976_000 | computation | Reference Data From Materials Project: {formula:Cu7P12S9Cl7,spaceGroup:P6_3mc,id:mp-554511} |
| RD_449277199784_000 | computation | Reference Data From Materials Project: {formula:Sr2Be2B2O7,spaceGroup:P-6c2,id:mp-556498} |
| RD_449294956536_000 | computation | Reference Data From Materials Project: {formula:ZrCd3,spaceGroup:Pm-3m,id:mp-11313} |
| RD_449298751732_000 | computation | Reference Data From Materials Project: {formula:Li32Mn13Cr3O48,spaceGroup:P1,id:mp-779270} |
| RD_449328415263_000 | computation | Reference Data From Materials Project: {formula:BH11C4BrNF4,spaceGroup:P2_1/m,id:mp-554318} |
| RD_449342433322_000 | computation | Reference Data From Materials Project: {formula:Pb(ClO2)2,spaceGroup:Ccce,id:mp-615141} |
| RD_449352808748_000 | computation | Reference Data From Materials Project: {formula:Li2VBO4,spaceGroup:Pbn2_1,id:mp-770334} |
| RD_449363763985_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_449397833983_000 | computation | Reference Data From Materials Project: {formula:ZrCr2,spaceGroup:P6_3/mmc,id:mp-1919} |
| RD_449402987948_000 | computation | Reference Data From Materials Project: {formula:AlGeRu2,spaceGroup:Fm-3m,id:mp-867904} |
| RD_449409356440_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:P2_1/c,id:mp-850529} |
| RD_449412926198_000 | computation | Reference Data From Materials Project: {formula:La3AgSnS7,spaceGroup:P6_3,id:mp-542888} |
| RD_449416340445_000 | computation | Reference Data From Materials Project: {formula:Er(ReO4)2,spaceGroup:P-3,id:mp-755194} |
| RD_449447457887_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_533257083749_000 and ClusterEnergyAndForces_3atom_Si__TE_533257083749_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_449456180267_000 | computation | Reference Data From Materials Project: {formula:LuGePt,spaceGroup:Pmnb,id:mp-13580} |
| RD_449464787495_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Sn3(SbO8)2,spaceGroup:Cm,id:mp-776826} |
| RD_449479438685_000 | computation | Reference Data From Materials Project: {formula:LiCu2Sn,spaceGroup:P6_3/mmc,id:mp-569834} |
| RD_449479759282_000 | computation | Reference Data From Materials Project: {formula:CrAgO4,spaceGroup:Cmcm,id:mp-777097} |
| RD_449496864056_000 | computation | Reference Data From Materials Project: {formula:PtCl4,spaceGroup:Pa3,id:mp-680506} |
| RD_449506799350_000 | computation | Reference Data From Materials Project: {formula:Fe3Re,spaceGroup:P6_3/mmc,id:mp-865212} |
| RD_449514722024_000 | computation | Reference Data From Materials Project: {formula:Ba3Ta6(Si2O13)2,spaceGroup:P-62m,id:mp-6169} |
| RD_449551534688_000 | computation | Reference Data From Materials Project: {formula:UInAu2,spaceGroup:Fm-3m,id:mp-20358} |
| RD_449562308308_000 | computation | Reference Data From Materials Project: {formula:Li2Co4OF8,spaceGroup:Cc,id:mp-765686} |
| RD_449564223712_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3P3O12F,spaceGroup:P-43n,id:mp-762779} |
| RD_449584064335_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:C2/m,id:mp-764910} |
| RD_449600608221_000 | computation | C 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_449620699444_000 | computation | Reference Data From Materials Project: {formula:Ta2Cr4Si5,spaceGroup:Imcb,id:mp-505630} |
| RD_449630005661_000 | computation | Reference Data From Materials Project: {formula:YbCuBi,spaceGroup:P6_3/mmc,id:mp-22960} |
| RD_449631013899_000 | computation | Reference Data From Materials Project: {formula:K2Pt(NO2)4,spaceGroup:P2_1/c,id:mp-6592} |
| RD_449677089597_000 | computation | Reference Data From Materials Project: {formula:FeWN2,spaceGroup:P6_3/mmc,id:mp-29076} |
| RD_449678694166_000 | computation | Reference Data From Materials Project: {formula:KAg3S2,spaceGroup:Fd-3m,id:mp-18577} |
| RD_449686742861_000 | computation | Reference Data From Materials Project: {formula:ZrUN2,spaceGroup:I4_1/amd,id:mp-35739} |
| RD_449690757976_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:Ccmm,id:mp-13024} |
| RD_449693777165_000 | computation | Reference Data From Materials Project: {formula:CaAs(HO)7,spaceGroup:Pbca,id:mp-24359} |
| RD_449698930472_000 | computation | Reference Data From Materials Project: {formula:MnSnPt,spaceGroup:F-43m,id:mp-21418} |
| RD_449698998308_000 | computation | Reference Data From Materials Project: {formula:La2CuO4,spaceGroup:Ccme,id:mp-36480} |
| RD_449708488279_000 | computation | Reference Data From Materials Project: {formula:Ba7B4Se13,spaceGroup:C2/c,id:mp-583221} |
| RD_449713911880_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:C222_1,id:mp-767253} |
| RD_449716556531_000 | computation | Reference Data From Materials Project: {formula:K3NaSn3Se8,spaceGroup:P4/nbm,id:mp-628185} |
| RD_449743255348_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:C2cm,id:mp-780753} |
| RD_449759849635_000 | computation | Fe in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_449763917917_000 | computation | Reference Data From Materials Project: {formula:ErBRh3,spaceGroup:Pm-3m,id:mp-3769} |
| RD_449767524924_000 | computation | Reference Data From Materials Project: {formula:ErIr,spaceGroup:Pm-3m,id:mp-2713} |
| RD_449773649068_000 | computation | Reference Data From Materials Project: {formula:Pd3(PbS)2,spaceGroup:R-3m,id:mp-21863} |
| RD_449780803667_000 | computation | Reference Data From Materials Project: {formula:CoH21C2N6Cl2O5,spaceGroup:P2_12_12_1,id:mp-603423} |
| RD_449797422135_000 | computation | Reference Data From Materials Project: {formula:CuPO4,spaceGroup:P2_1/c,id:mp-504265} |
| RD_449804826120_000 | computation | Reference Data From Materials Project: {formula:GaAuO2,spaceGroup:P6_3/mmc,id:mp-11021} |
| RD_449819191691_000 | computation | Reference Data From Materials Project: {formula:NaV3(PO4)3,spaceGroup:Ibmm,id:mp-566993} |
| RD_449824105235_000 | computation | Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_449826321516_000 | computation | Reference Data From Materials Project: {formula:Li2BiS3,spaceGroup:P-1,id:mp-768229} |
| RD_449829724215_000 | computation | AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi (gamma-brass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_449839959259_000 | computation | Reference Data From Materials Project: {formula:LiZnAsO4,spaceGroup:R3,id:mp-18048} |
| RD_449849175623_000 | computation | Reference Data From Materials Project: {formula:Na2VPCO7,spaceGroup:P2_1,id:mp-769565} |
| RD_449864022756_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Cr2F12,spaceGroup:Ia-3d,id:mp-561330} |
| RD_449889557812_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Fdd2,id:mp-31647} |
| RD_449895948633_000 | computation | Reference Data From Materials Project: {formula:Tb(FeP3)4,spaceGroup:Im3,id:mp-21041} |
| RD_449909806992_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_449909891533_000 | computation | Reference Data From Materials Project: {formula:NaScB2O5,spaceGroup:P2_1/c,id:mp-555447} |
| RD_449929754422_000 | computation | Reference Data From Materials Project: {formula:LiH6ClO7,spaceGroup:P6_3mc,id:mp-23797} |
| RD_449948134767_000 | computation | Reference Data From Materials Project: {formula:Zr2Fe2F3,spaceGroup:Cm,id:mp-743864} |
| RD_449990314954_000 | computation | Reference Data From Materials Project: {formula:TlSbO3,spaceGroup:P-31c,id:mp-557787} |
| RD_449995393823_000 | computation | Reference Data From Materials Project: {formula:Sr3Li2Nb4O13,spaceGroup:I4/mmm,id:mp-756781} |
| RD_449996152959_000 | computation | Reference Data From Materials Project: {formula:K3NbS4,spaceGroup:Pnam,id:mp-18383} |
| RD_449997308327_000 | computation | Reference Data From Materials Project: {formula:Li5VCr3O8,spaceGroup:P6_3mc,id:mp-765717} |
| RD_450005104016_000 | computation | Reference Data From Materials Project: {formula:K3NaUC3O11,spaceGroup:P-62c,id:mp-557407} |
| RD_450026767104_000 | computation | Reference Data From Materials Project: {formula:AgW3Br7,spaceGroup:P2_1/c,id:mp-29718} |
| RD_450042070820_000 | computation | Reference Data From Materials Project: {formula:K2FeH4(SO5)2,spaceGroup:P-1,id:mp-644324} |
| RD_450045376566_000 | computation | Reference Data From Materials Project: {formula:BaAl2O4,spaceGroup:P6_322,id:mp-3828} |
| RD_450056444066_000 | computation | Reference Data From Materials Project: {formula:Cu6PbO8,spaceGroup:Fm-3m,id:mp-559633} |
| RD_450056607848_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:I4_1/amd,id:mp-763421} |
| RD_450068287942_000 | computation | Reference Data From Materials Project: {formula:Ta2CS2,spaceGroup:P-3m1,id:mp-559976} |
| RD_450094880538_000 | computation | Reference Data From Materials Project: {formula:Ta3Bi7O18,spaceGroup:C2/m,id:mp-581875} |
| RD_450102033758_000 | computation | Reference Data From Materials Project: {formula:BaPbO3,spaceGroup:Imma,id:mp-22230} |
| RD_450104571481_000 | computation | Reference Data From Materials Project: {formula:Gd2B4O9,spaceGroup:P-1,id:mp-31369} |
| RD_450111679623_000 | computation | Reference Data From Materials Project: {formula:Y12Ni6Pb,spaceGroup:Im3,id:mp-600480} |
| RD_450193108428_000 | computation | Reference Data From Materials Project: {formula:Rb(WO3)6,spaceGroup:Pnnm,id:mp-698610} |
| RD_450241565055_000 | computation | Reference Data From Materials Project: {formula:KCa4Si8H16O29,spaceGroup:P4/mnc,id:mp-708991} |
| RD_450243821180_000 | computation | Reference Data From Materials Project: {formula:V4O9,spaceGroup:Pmcn,id:mp-504533} |
| RD_450257551558_000 | computation | Reference Data From Materials Project: {formula:Cu6Sn5,spaceGroup:C2/c,id:mp-1233} |
| RD_450272085772_000 | computation | Reference Data From Materials Project: {formula:Zr2AlN,spaceGroup:P6_3/mmc,id:mp-4678} |
| RD_450277629393_000 | computation | Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_450314300088_000 | computation | Reference Data From Materials Project: {formula:HS3N,spaceGroup:P2/c,id:mp-27669} |
| RD_450318858185_000 | computation | Reference Data From Materials Project: {formula:Li5SiN3,spaceGroup:P1,id:mp-686208} |
| RD_450333297210_000 | computation | Reference Data From Materials Project: {formula:TbBi5O9,spaceGroup:P1,id:mp-753055} |
| RD_450368914382_000 | computation | Reference Data From Materials Project: {formula:TiGaNi,spaceGroup:P-62m,id:mp-30656} |
| RD_450379919889_000 | computation | Reference Data From Materials Project: {formula:V(SiO3)2,spaceGroup:Pbca,id:mp-767887} |
| RD_450386786986_000 | computation | Reference Data From Materials Project: {formula:Sm10Pd21,spaceGroup:C2/m,id:mp-662804} |
| RD_450435085812_000 | computation | Reference Data From Materials Project: {formula:Cs4SiSe4,spaceGroup:P-43n,id:mp-29834} |
| RD_450454998528_000 | computation | Reference Data From Materials Project: {formula:Sc2IrRh,spaceGroup:Fm-3m,id:mp-862334} |
| RD_450463528936_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)3,spaceGroup:P-1,id:mp-758797} |
| RD_450476301842_000 | computation | Reference Data From Materials Project: {formula:K2NaFeF6,spaceGroup:Fm-3m,id:mp-558674} |
| RD_450480898595_000 | computation | Reference Data From Materials Project: {formula:VF5,spaceGroup:C2/c,id:mp-764922} |
| RD_450513453432_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_458550526973_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_458550526973_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_450535569568_000 | computation | Reference Data From Materials Project: {formula:GeP,spaceGroup:F-43m,id:mp-8373} |
| RD_450571055192_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/m,id:mp-558301} |
| RD_450582342867_000 | computation | InP 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_450590771825_000 | computation | Reference Data From Materials Project: {formula:Th(MoO4)2,spaceGroup:P-3,id:mp-579542} |
| RD_450615842524_000 | computation | Reference Data From Materials Project: {formula:La5Sb3Br,spaceGroup:P6_3/mcm,id:mp-29684} |
| RD_450645442357_000 | computation | Reference Data From Materials Project: {formula:Ti3NiS6,spaceGroup:P-31c,id:mp-13994} |
| RD_450662786540_000 | computation | Reference Data From Materials Project: {formula:Mg3Ir,spaceGroup:P6_3/mmc,id:mp-30739} |
| RD_450663526313_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_450689485288_000 | computation | Reference Data From Materials Project: {formula:BaCd,spaceGroup:Pm-3m,id:mp-527} |
| RD_450694719648_000 | computation | Reference Data From Materials Project: {formula:NaLi2Sb,spaceGroup:Fm-3m,id:mp-5077} |
| RD_450722551387_000 | computation | Reference Data From Materials Project: {formula:Rb2(TcSe2)3,spaceGroup:C2/c,id:mp-541355} |
| RD_450726745913_000 | computation | Reference Data From Materials Project: {formula:Ca2GeO4,spaceGroup:Pcmn,id:mp-560647} |
| RD_450743813427_000 | computation | Reference Data From Materials Project: {formula:NdGeRh,spaceGroup:Pmnb,id:mp-21044} |
| RD_450759088994_000 | computation | Reference Data From Materials Project: {formula:NbAlCo2,spaceGroup:Fm-3m,id:mp-5149} |
| RD_450759516347_000 | computation | Reference Data From Materials Project: {formula:Pr2(SeO3)3,spaceGroup:P2_1/c,id:mp-683974} |
| RD_450762363904_000 | computation | Reference Data From Materials Project: {formula:Er2Si3Rh,spaceGroup:P6_3/mmc,id:mp-4289} |
| RD_450789833647_000 | computation | Reference Data From Materials Project: {formula:Rb2Sb4O11,spaceGroup:C2/m,id:mp-558023} |
| RD_450803000696_000 | computation | Reference Data From Materials Project: {formula:HfGa2,spaceGroup:I4_1/amd,id:mp-11440} |
| RD_450803782913_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:P4_2/mnm,id:mp-510408} |
| RD_450806423951_000 | computation | Reference Data From Materials Project: {formula:MnTlO3,spaceGroup:P6_3cm,id:mp-771257} |
| RD_450810994953_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P2_12_12_1,id:mp-684503} |
| RD_450829489480_000 | computation | Reference Data From Materials Project: {formula:Nb3Ge,spaceGroup:Pm-3n,id:mp-1373} |
| RD_450836059540_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Pm-3m,id:mp-19390} |
| RD_450841823352_000 | computation | Reference Data From Materials Project: {formula:CeSb(SBr)2,spaceGroup:P2_1/c,id:mp-680417} |
| RD_450860232192_000 | computation | Reference Data From Materials Project: {formula:TbCs2NaCl6,spaceGroup:Fm-3m,id:mp-568670} |
| RD_450861809631_000 | computation | Reference Data From Materials Project: {formula:ErTiO3,spaceGroup:Pbnm,id:mp-756296} |
| RD_450884816750_000 | computation | Reference Data From Materials Project: {formula:GeRh,spaceGroup:P2_13,id:mp-20866} |
| RD_450886024729_000 | computation | Reference Data From Materials Project: {formula:CsBe2F5,spaceGroup:P4_132,id:mp-27192} |
| RD_450904238578_000 | computation | Reference Data From Materials Project: {formula:Sr3Co2Cl2O5,spaceGroup:I4/mmm,id:mp-24846} |
| RD_450917094293_000 | computation | Reference Data From Materials Project: {formula:LaMg3,spaceGroup:Fm-3m,id:mp-2306} |
| RD_450922911627_000 | computation | Reference Data From Materials Project: {formula:YH2,spaceGroup:Fm-3m,id:mp-24650} |
| RD_450935785495_000 | computation | Reference Data From Materials Project: {formula:RbAu5,spaceGroup:P6/mmm,id:mp-1209} |
| RD_450946821615_000 | computation | Reference Data From Materials Project: {formula:NaAlSiO4,spaceGroup:Pbc2_1,id:mp-560334} |
| RD_450952517115_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_450975630980_000 | computation | Reference Data From Materials Project: {formula:Cr3B7ClO13,spaceGroup:Pca2_1,id:mp-579770} |
| RD_450975906209_000 | computation | Reference Data From Materials Project: {formula:CsCaBr3,spaceGroup:Pm-3m,id:mp-30056} |
| RD_450984115266_000 | computation | Reference Data From Materials Project: {formula:K2FePH5(CO5)2,spaceGroup:Pcab,id:mp-604118} |
| RD_450994346923_000 | computation | CdS 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_450999527683_000 | computation | Reference Data From Materials Project: {formula:FeH12Pt(ClO)6,spaceGroup:R-3,id:mp-542912} |
| RD_451009078322_000 | computation | Reference Data From Materials Project: {formula:Na3H6Ir,spaceGroup:Pnma,id:mp-707836} |
| RD_451023284665_000 | computation | Reference Data From Materials Project: {formula:BaLa5TiCr5O18,spaceGroup:P1,id:mp-694922} |
| RD_451023606925_000 | computation | Reference Data From Materials Project: {formula:Y7FeI12,spaceGroup:R-3,id:mp-567678} |
| RD_451026019435_000 | computation | Reference Data From Materials Project: {formula:Li5FeNi3O8,spaceGroup:Cc,id:mp-765057} |
| RD_451027566225_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:C2/c,id:mp-762180} |
| RD_451028011580_000 | computation | Reference Data From Materials Project: {formula:KHo2CuS4,spaceGroup:Cmcm,id:mp-11606} |
| RD_451029315755_000 | computation | Reference Data From Materials Project: {formula:Hg3TeO6,spaceGroup:Ia3,id:mp-3538} |
| RD_451031318626_000 | computation | Reference Data From Materials Project: {formula:CsMnSb,spaceGroup:P4/nmm,id:mp-510378} |
| RD_451044745445_000 | computation | Reference Data From Materials Project: {formula:NaH5SO4,spaceGroup:P2_1/c,id:mp-720385} |
| RD_451047319814_000 | computation | Reference Data From Materials Project: {formula:V5Co(PO4)6,spaceGroup:R3,id:mp-790064} |
| RD_451053173307_000 | computation | Reference Data From Materials Project: {formula:TmSeO3,spaceGroup:P2_1/c,id:mp-768396} |
| RD_451055839017_000 | computation | Reference Data From Materials Project: {formula:Ba2CoS3,spaceGroup:Pmnb,id:mp-4544} |
| RD_451062264508_000 | computation | Reference Data From Materials Project: {formula:U4Al18Ni5,spaceGroup:Cm,id:mp-581536} |
| RD_451118992727_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)4,spaceGroup:P1,id:mp-761553} |
| RD_451143760944_000 | computation | Reference Data From Materials Project: {formula:Ba7U7O24,spaceGroup:P1,id:mp-685632} |
| RD_451162142405_000 | computation | Reference Data From Materials Project: {formula:Mg3Ir,spaceGroup:P6_3cm,id:mp-568419} |
| RD_451186521312_000 | computation | Reference Data From Materials Project: {formula:K2Be3Zn2F12,spaceGroup:P2_13,id:mp-6372} |
| RD_451199893983_000 | computation | Reference Data From Materials Project: {formula:NdGd2,spaceGroup:P6/mmm,id:mp-582464} |
| RD_451200336569_000 | computation | Reference Data From Materials Project: {formula:K2FeH4(SO5)2,spaceGroup:P-1,id:mp-743846} |
| RD_451203185738_000 | computation | Reference Data From Materials Project: {formula:U(GeIr)2,spaceGroup:I4/mmm,id:mp-21046} |
| RD_451221659303_000 | computation | Reference Data From Materials Project: {formula:Ho5Pb3,spaceGroup:P6_3/mcm,id:mp-30730} |
| RD_451224562545_000 | computation | Reference Data From Materials Project: {formula:RbCrCl3,spaceGroup:C2/m,id:mp-568887} |
| RD_451225870589_000 | computation | Reference Data From Materials Project: {formula:ScCuO2,spaceGroup:P6_3/mmc,id:mp-3642} |
| RD_451229488235_000 | computation | Reference Data From Materials Project: {formula:Cr2GaC,spaceGroup:P6_3/mmc,id:mp-20197} |
| RD_451233360899_000 | computation | Reference Data From Materials Project: {formula:BeH14(I2O9)2,spaceGroup:Pnam,id:mp-723109} |
| RD_451233983325_000 | computation | Reference Data From Materials Project: {formula:Fe7O8,spaceGroup:Fm-3m,id:mp-32939} |
| RD_451249882012_000 | computation | Reference Data From Materials Project: {formula:Tb3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-16088} |
| RD_451251925336_000 | computation | Reference Data From Materials Project: {formula:Nb3In,spaceGroup:Pm-3n,id:mp-22060} |
| RD_451280635644_000 | computation | Reference Data From Materials Project: {formula:K4US3O14,spaceGroup:Pbnm,id:mp-653182} |
| RD_451302256941_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3CuO8,spaceGroup:P2_1,id:mp-777277} |
| RD_451307974958_000 | computation | Reference Data From Materials Project: {formula:Sr11Al4In3,spaceGroup:Fm-3m,id:mp-642031} |
| RD_451322715825_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1/c,id:mp-768061} |
| RD_451326516260_000 | computation | Reference Data From Materials Project: {formula:YbSn3,spaceGroup:Pm-3m,id:mp-2751} |
| RD_451333639770_000 | computation | Reference Data From Materials Project: {formula:KGaH4,spaceGroup:Pnma,id:mp-696983} |
| RD_451337307621_000 | computation | Reference Data From Materials Project: {formula:YbLuRh2,spaceGroup:Fm-3m,id:mp-865663} |
| RD_451339936903_000 | computation | Reference Data From Materials Project: {formula:CO2,spaceGroup:Pnca,id:mp-556034} |
| RD_451359851577_000 | computation | Reference Data From Materials Project: {formula:YbIn5Ir,spaceGroup:P4/mmm,id:mp-636565} |
| RD_451361072346_000 | computation | Reference Data From Materials Project: {formula:Cr3RhN,spaceGroup:Pm-3m,id:mp-21244} |
| RD_451384201345_000 | computation | Reference Data From Materials Project: {formula:V2Fe3P6WO24,spaceGroup:R3,id:mp-762934} |
| RD_451401290460_000 | computation | Reference Data From Materials Project: {formula:Ba2Bi3,spaceGroup:Immm,id:mp-569529} |
| RD_451423258950_000 | computation | Reference Data From Materials Project: {formula:Er2Hf2O7,spaceGroup:Fd-3m,id:mp-557890} |
| RD_451444369385_000 | computation | Reference Data From Materials Project: {formula:TbKCr2O8,spaceGroup:P2_12_12_1,id:mp-565377} |
| RD_451447805859_000 | computation | Reference Data From Materials Project: {formula:Ba(PRu)2,spaceGroup:I4/mmm,id:mp-4484} |
| RD_451457322901_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:I4_1/a,id:mp-756666} |
| RD_451480085239_000 | computation | Reference Data From Materials Project: {formula:KSnS4,spaceGroup:P2_1/c,id:mp-541379} |
| RD_451498773594_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:Pm-3m,id:mp-558189} |
| RD_451500311474_000 | computation | Reference Data From Materials Project: {formula:Al2Se3,spaceGroup:I4_1/amd,id:mp-685120} |
| RD_451503191834_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_451512425261_000 | computation | Reference Data From Materials Project: {formula:NpO2,spaceGroup:Fm-3m,id:mp-2616} |
| RD_451536147526_000 | computation | Reference Data From Materials Project: {formula:Pd2O,spaceGroup:Pn-3m,id:mp-10729} |
| RD_451547249135_000 | computation | HgS 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_451557124821_000 | computation | Reference Data From Materials Project: {formula:LiPWO4F,spaceGroup:P-1,id:mp-25652} |
| RD_451576612359_000 | computation | Reference Data From Materials Project: {formula:ScSiAu,spaceGroup:P-6m2,id:mp-9023} |
| RD_451589925747_000 | computation | Reference Data From Materials Project: {formula:LiFe2(PO4)3,spaceGroup:R-3c,id:mp-31845} |
| RD_451591949792_000 | computation | Reference Data From Materials Project: {formula:K6U4O15,spaceGroup:C222,id:mp-674522} |
| RD_451597010002_000 | computation | Reference Data From Materials Project: {formula:Ce2Si4Pt7,spaceGroup:Pmcn,id:mp-567579} |
| RD_451597107279_000 | computation | Reference Data From Materials Project: {formula:CuSO4,spaceGroup:Pcmn,id:mp-20525} |
| RD_451614474084_000 | computation | Reference Data From Materials Project: {formula:CoH12(BrO6)2,spaceGroup:Pa3,id:mp-744192} |
| RD_451617973124_000 | computation | Reference Data From Materials Project: {formula:Lu(SiCu)2,spaceGroup:I4/mmm,id:mp-5346} |
| RD_451618973386_000 | computation | Reference Data From Materials Project: {formula:Li2FeS2,spaceGroup:P-3m1,id:mp-754407} |
| RD_451628941521_000 | computation | Reference Data From Materials Project: {formula:VRh3,spaceGroup:P6_3/mmc,id:mp-866161} |
| RD_451633199507_000 | computation | Reference Data From Materials Project: {formula:Na2MnPCO7,spaceGroup:P1,id:mp-769474} |
| RD_451638614883_000 | computation | Reference Data From Materials Project: {formula:DyTh,spaceGroup:Pm-3m,id:mp-20379} |
| RD_451645988347_000 | computation | Reference Data From Materials Project: {formula:GePtSe,spaceGroup:P2_1ab,id:mp-20817} |
| RD_451654647854_000 | computation | Reference Data From Materials Project: {formula:SbRhO4,spaceGroup:Cmmm,id:mp-675025} |
| RD_451658352093_000 | computation | Reference Data From Materials Project: {formula:CsAsH6(CSe)2,spaceGroup:C2/c,id:mp-866612} |
| RD_451658379519_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_451663754614_000 | computation | Reference Data From Materials Project: {formula:YZnGe,spaceGroup:P6_3/mmc,id:mp-13160} |
| RD_451728024642_000 | computation | Reference Data From Materials Project: {formula:Li3ErBr6,spaceGroup:C2/c,id:mp-37873} |
| RD_451728592410_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P-1,id:mp-672976} |
| RD_451753823757_000 | computation | K 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_451777958246_000 | computation | Reference Data From Materials Project: {formula:Li24Ti7Cr5O36,spaceGroup:P1,id:mp-771282} |
| RD_451807037302_000 | computation | Reference Data From Materials Project: {formula:Li2CdSb,spaceGroup:Fm-3m,id:mp-16271} |
| RD_451813052712_000 | computation | Ni in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_451852879249_000 | computation | Reference Data From Materials Project: {formula:KC2N3,spaceGroup:Pbma,id:mp-571394} |
| RD_451857411991_000 | computation | Reference Data From Materials Project: {formula:YMgCu,spaceGroup:P-62m,id:mp-13171} |
| RD_451862123380_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:P-31m,id:mp-754517} |
| RD_451869269372_000 | computation | Reference Data From Materials Project: {formula:UNb3O10,spaceGroup:Fddd,id:mp-3696} |
| RD_451901879917_000 | computation | Reference Data From Materials Project: {formula:Hg4P2O7,spaceGroup:P2/c,id:mp-29710} |
| RD_451910425148_000 | computation | Reference Data From Materials Project: {formula:Se,spaceGroup:Fd-3m,id:mp-12771} |
| RD_451918173847_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Pbc2_1,id:mp-561370} |
| RD_451924028531_000 | computation | Reference Data From Materials Project: {formula:Pr3Sb5Pd6,spaceGroup:Pmnm,id:mp-542566} |
| RD_451967573777_000 | computation | Reference Data From Materials Project: {formula:SrNb3NO7,spaceGroup:Cm,id:mp-775922} |
| RD_451971946906_000 | computation | Reference Data From Materials Project: {formula:ErZn5,spaceGroup:P6_3/mmc,id:mp-225} |
| RD_452005858235_000 | computation | Reference Data From Materials Project: {formula:NbC,spaceGroup:Fm-3m,id:mp-910} |
| RD_452009808396_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764658} |
| RD_452019675935_000 | computation | Reference Data From Materials Project: {formula:Co5Te3O16,spaceGroup:Cm,id:mp-771479} |
| RD_452025460947_000 | computation | Reference Data From Materials Project: {formula:Ba2V3O9,spaceGroup:P2_1,id:mp-32531} |
| RD_452036140786_000 | computation | Reference Data From Materials Project: {formula:Ca2P2H8O11,spaceGroup:P2_1/c,id:mp-554174} |
| RD_452045665737_000 | computation | Reference Data From Materials Project: {formula:TaPbF7,spaceGroup:P2_1/m,id:mp-557163} |
| RD_452065696361_000 | computation | Reference Data From Materials Project: {formula:Li(H3N)4,spaceGroup:I-43d,id:mp-707454} |
| RD_452076486112_000 | computation | Reference Data From Materials Project: {formula:Rb2TeH6SeO10,spaceGroup:P2_1/c,id:mp-603414} |
| RD_452081912027_000 | computation | Reference Data From Materials Project: {formula:BaP2(HO2)4,spaceGroup:P-1,id:mp-706543} |
| RD_452083384780_000 | computation | Reference Data From Materials Project: {formula:Na(FeO2)2,spaceGroup:Imma,id:mp-764034} |
| RD_452110356225_000 | computation | Reference Data From Materials Project: {formula:MnInPd2,spaceGroup:Fm-3m,id:mp-31328} |
| RD_452128399335_000 | computation | Reference Data From Materials Project: {formula:Ce5C2Br9,spaceGroup:Pmnb,id:mp-623670} |
| RD_452150495722_000 | computation | Reference Data From Materials Project: {formula:Gd3Sc2(GaO4)3,spaceGroup:Ia-3d,id:mp-555835} |
| RD_452152931512_000 | computation | Reference Data From Materials Project: {formula:Li4Ga3Si3ClO12,spaceGroup:P-43n,id:mp-554203} |
| RD_452154117507_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2Co5O12,spaceGroup:C2,id:mp-773221} |
| RD_452155408565_000 | computation | Reference Data From Materials Project: {formula:Tl6SI4,spaceGroup:P4/mnc,id:mp-27938} |
| RD_452189590793_000 | computation | Reference Data From Materials Project: {formula:K2NaCo(CN)6,spaceGroup:P2_1/c,id:mp-567824} |
| RD_452192844848_000 | computation | Reference Data From Materials Project: {formula:Nd3U2O10,spaceGroup:C2/m,id:mp-675770} |
| RD_452256680656_000 | computation | Reference Data From Materials Project: {formula:MgH6(BrN)2,spaceGroup:Pnam,id:mp-697170} |
| RD_452267500175_000 | computation | Reference Data From Materials Project: {formula:Ac2IrAu,spaceGroup:Fm-3m,id:mp-865951} |
| RD_452292419012_000 | computation | Reference Data From Materials Project: {formula:Al4Cu2O7,spaceGroup:F-43m,id:mp-29225} |
| RD_452294047871_000 | computation | Reference Data From Materials Project: {formula:Bi(BO2)3,spaceGroup:C2,id:mp-23349} |
| RD_452303245251_000 | computation | Reference Data From Materials Project: {formula:HRu6C16NO16,spaceGroup:P2_1/c,id:mp-707833} |
| RD_452321045438_000 | computation | Reference Data From Materials Project: {formula:Fe2(CO)9,spaceGroup:P6_3/m,id:mp-643081} |
| RD_452323999756_000 | computation | Reference Data From Materials Project: {formula:LiEr2Ru,spaceGroup:Fm-3m,id:mp-862661} |
| RD_452377708767_000 | computation | Reference Data From Materials Project: {formula:PdF2,spaceGroup:Pa3,id:mp-20284} |
| RD_452391120703_000 | computation | Reference Data From Materials Project: {formula:Cs2Np2PO4F7,spaceGroup:P2_1/c,id:mp-572986} |
| RD_452396501134_000 | computation | Reference Data From Materials Project: {formula:KIn9Ni2,spaceGroup:P6/mmm,id:mp-569886} |
| RD_452403672004_000 | computation | Reference Data From Materials Project: {formula:P3IrO9,spaceGroup:Cc,id:mp-554749} |
| RD_452410399677_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P2_1/c,id:mp-761805} |
| RD_452413575991_000 | computation | Reference Data From Materials Project: {formula:Tb6Cs2Te7N2,spaceGroup:C2/m,id:mp-655613} |
| RD_452435439389_000 | computation | Reference Data From Materials Project: {formula:Li6PS5I,spaceGroup:Cc,id:mp-950995} |
| RD_452449818352_000 | computation | Reference Data From Materials Project: {formula:Na8Si6SnO18,spaceGroup:R-3m,id:mp-560597} |
| RD_452452862740_000 | computation | Reference Data From Materials Project: {formula:PH4I,spaceGroup:P4/nmm,id:mp-24409} |
| RD_452468623091_000 | computation | Reference Data From Materials Project: {formula:DyAlO3,spaceGroup:Pbnm,id:mp-756630} |
| RD_452480677093_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_452507443520_000 | computation | Reference Data From Materials Project: {formula:LiTmSn,spaceGroup:P6_3mc,id:mp-18189} |
| RD_452507658458_000 | computation | Reference Data From Materials Project: {formula:RbSO3,spaceGroup:P321,id:mp-3404} |
| RD_452521451204_000 | computation | Reference Data From Materials Project: {formula:TaTlO3,spaceGroup:C2/c,id:mp-676262} |
| RD_452536875303_000 | computation | Reference Data From Materials Project: {formula:DyTa7O19,spaceGroup:P-6c2,id:mp-15492} |
| RD_452539028206_000 | computation | C 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_452577815214_000 | computation | Reference Data From Materials Project: {formula:FeNi3,spaceGroup:Pm-3m,id:mp-1418} |
| RD_452584553226_000 | computation | Reference Data From Materials Project: {formula:SnPO4,spaceGroup:P2_1/c,id:mp-672986} |
| RD_452617677542_000 | computation | Reference Data From Materials Project: {formula:Cs2NaUCl6,spaceGroup:Fm-3m,id:mp-23108} |
| RD_452624820340_000 | computation | CNb in AFLOW crystal prototype A3B4_cP7_221_d_ac (metal-nitride; N4W3, ICSD #30370). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_452627083028_000 | computation | Reference Data From Materials Project: {formula:Zr5GaSn3,spaceGroup:P6_3/mcm,id:mp-31207} |
| RD_452628787973_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_452633428035_000 | computation | Reference Data From Materials Project: {formula:Cs4IrO4,spaceGroup:C2/m,id:mp-561672} |
| RD_452646167570_000 | computation | Reference Data From Materials Project: {formula:Na2UI6,spaceGroup:Pn-3m,id:mp-675122} |
| RD_452649341745_000 | computation | Reference Data From Materials Project: {formula:Ga(SbCl)4,spaceGroup:Pc2_1n,id:mp-31251} |
| RD_452655833476_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-555410} |
| RD_452712381800_000 | computation | Reference Data From Materials Project: {formula:CsMnH24(SO10)2,spaceGroup:Pbca,id:mp-744823} |
| RD_452719907205_000 | computation | Reference Data From Materials Project: {formula:LiCoF4,spaceGroup:P2_1/c,id:mp-555047} |
| RD_452730611512_000 | computation | Reference Data From Materials Project: {formula:HfCrO4,spaceGroup:Pbcn,id:mp-781615} |
| RD_452754687857_000 | computation | Reference Data From Materials Project: {formula:Li9Cr4(BO3)8,spaceGroup:P1,id:mp-763230} |
| RD_452764121401_000 | computation | Reference Data From Materials Project: {formula:Li7Cr5O12,spaceGroup:C2/m,id:mp-771607} |
| RD_452765795648_000 | computation | Reference Data From Materials Project: {formula:K3BSb4O13,spaceGroup:P-1,id:mp-558607} |
| RD_452769809819_000 | computation | Reference Data From Materials Project: {formula:K3LiSi4,spaceGroup:Pnma,id:mp-28316} |
| RD_452775310787_000 | computation | Reference Data From Materials Project: {formula:LaBeOs2,spaceGroup:F-43m,id:mp-631487} |
| RD_452777356733_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:C2,id:mp-774346} |
| RD_452778095267_000 | computation | Reference Data From Materials Project: {formula:Ca3AsCl3,spaceGroup:Pm-3m,id:mp-28069} |
| RD_452779253950_000 | computation | Reference Data From Materials Project: {formula:Er(BRh)4,spaceGroup:P4_2/nmc,id:mp-8408} |
| RD_452781862003_000 | computation | Reference Data From Materials Project: {formula:Ba2PbO4,spaceGroup:I4/mmm,id:mp-20098} |
| RD_452826009639_000 | computation | Reference Data From Materials Project: {formula:Li3CuPO5,spaceGroup:P2_1nb,id:mp-758891} |
| RD_452842942793_000 | computation | Reference Data From Materials Project: {formula:NdAl2,spaceGroup:Fd-3m,id:mp-400} |
| RD_452862410119_000 | computation | Reference Data From Materials Project: {formula:Dy2TeO6,spaceGroup:P2_12_12_1,id:mp-768313} |
| RD_452895088831_000 | computation | Reference Data From Materials Project: {formula:SnPd2,spaceGroup:Pmnb,id:mp-1851} |
| RD_452901970304_000 | computation | Reference Data From Materials Project: {formula:Sm(FeGe)2,spaceGroup:I4/mmm,id:mp-22349} |
| RD_452937617110_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-851055} |
| RD_452941088726_000 | computation | Reference Data From Materials Project: {formula:ErMnO3,spaceGroup:P6_3cm,id:mp-19217} |
| RD_452942191752_000 | computation | Reference Data From Materials Project: {formula:B,spaceGroup:P4_2/nnm,id:mp-570602} |
| RD_452974108300_000 | computation | Reference Data From Materials Project: {formula:Ba3LiOs2O9,spaceGroup:P6_3/mmc,id:mp-542207} |
| RD_452978243667_000 | computation | Reference Data From Materials Project: {formula:Ca2HN,spaceGroup:Fd-3m,id:mp-24119} |
| RD_452988051581_000 | computation | Reference Data From Materials Project: {formula:RbScO2,spaceGroup:P6_3/mmc,id:mp-7650} |
| RD_452990624608_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5NiO12,spaceGroup:C2,id:mp-770801} |
| RD_453072772732_000 | computation | Reference Data From Materials Project: {formula:CaTiO3,spaceGroup:R-3,id:mp-754701} |
| RD_453097231194_000 | computation | Reference Data From Materials Project: {formula:Ce(SO4)2,spaceGroup:Pcab,id:mp-21947} |
| RD_453103738947_000 | computation | Reference Data From Materials Project: {formula:Cs3SiF7,spaceGroup:P4/mbm,id:mp-13748} |
| RD_453118378072_000 | computation | Reference Data From Materials Project: {formula:CsMoP2O7,spaceGroup:P2_1/c,id:mp-651178} |
| RD_453119819992_000 | computation | Reference Data From Materials Project: {formula:K2ThF6,spaceGroup:P-62m,id:mp-14193} |
| RD_453145531673_000 | computation | Reference Data From Materials Project: {formula:Zr6Al7Cu16H9,spaceGroup:Fm-3m,id:mp-505576} |
| RD_453146133438_000 | computation | Reference Data From Materials Project: {formula:SiHg3(SF3)2,spaceGroup:P-3m1,id:mp-555194} |
| RD_453185651315_000 | computation | Reference Data From Materials Project: {formula:Tl5Se2Cl,spaceGroup:P4/ncc,id:mp-28920} |
| RD_453186182292_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_453190629681_000 | computation | Reference Data From Materials Project: {formula:Sr2GeN2,spaceGroup:Cmce,id:mp-568338} |
| RD_453202628401_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(SiO3)2,spaceGroup:C2/c,id:mp-762399} |
| RD_453211475017_000 | computation | Reference Data From Materials Project: {formula:V3(PO4)4,spaceGroup:P2_1,id:mp-32529} |
| RD_453217700372_000 | computation | Reference Data From Materials Project: {formula:HgNO2,spaceGroup:P2_1/c,id:mp-541067} |
| RD_453233154239_000 | computation | Reference Data From Materials Project: {formula:Ce3Sn13Rh4,spaceGroup:Pm-3n,id:mp-7203} |
| RD_453253448407_000 | computation | Reference Data From Materials Project: {formula:K11Mn4O16,spaceGroup:I-42m,id:mp-775539} |
| RD_453264773523_000 | computation | Reference Data From Materials Project: {formula:BaTe2F10,spaceGroup:C2/c,id:mp-29177} |
| RD_453265133856_000 | computation | Reference Data From Materials Project: {formula:Li9TiMn3(PO4)6,spaceGroup:P1,id:mp-770123} |
| RD_453276178778_000 | computation | Reference Data From Materials Project: {formula:Bi3Se4,spaceGroup:R-3m,id:mp-542615} |
| RD_453279217046_000 | computation | Reference Data From Materials Project: {formula:S(OF)2,spaceGroup:P4_12_12,id:mp-8537} |
| RD_453282808087_000 | computation | Reference Data From Materials Project: {formula:LiGa5O8,spaceGroup:P4_332,id:mp-28146} |
| RD_453285170613_000 | computation | Reference Data From Materials Project: {formula:HoSbPd,spaceGroup:F-43m,id:mp-567418} |
| RD_453288641775_000 | computation | Reference Data From Materials Project: {formula:Sc5Si3,spaceGroup:P6_3/mcm,id:mp-7822} |
| RD_453289411130_000 | computation | Reference Data From Materials Project: {formula:Mn3OF6,spaceGroup:P-1,id:mp-763854} |
| RD_453308208200_000 | computation | Reference Data From Materials Project: {formula:Mn2OF2,spaceGroup:C2/c,id:mp-764982} |
| RD_453311869335_000 | computation | Reference Data From Materials Project: {formula:Zr3Zn3N,spaceGroup:Fd-3m,id:mp-722937} |
| RD_453314326183_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:R-3,id:mp-767474} |
| RD_453324510490_000 | computation | Reference Data From Materials Project: {formula:Cs3YO3,spaceGroup:C2/m,id:mp-755541} |
| RD_453351532547_000 | computation | Reference Data From Materials Project: {formula:Er2Si3Rh,spaceGroup:P6_3/mmc,id:mp-4289} |
| RD_453367214782_000 | computation | Reference Data From Materials Project: {formula:MgInCu4,spaceGroup:F-43m,id:mp-30587} |
| RD_453396173852_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_453396784931_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_453407830307_000 | computation | Reference Data From Materials Project: {formula:La4NiO8,spaceGroup:Cmmm,id:mp-543085} |
| RD_453423459673_000 | computation | Reference Data From Materials Project: {formula:KAlF4,spaceGroup:P2_1/m,id:mp-561424} |
| RD_453434722310_000 | computation | Reference Data From Materials Project: {formula:IrCl3,spaceGroup:Fddd,id:mp-568208} |
| RD_453435893781_000 | computation | Reference Data From Materials Project: {formula:Lu2InAg,spaceGroup:Fm-3m,id:mp-865505} |
| RD_453443101677_000 | computation | Reference Data From Materials Project: {formula:RbHgF3,spaceGroup:Pm-3m,id:mp-7482} |
| RD_453463620130_000 | computation | Reference Data From Materials Project: {formula:Li2Sb,spaceGroup:P-62c,id:mp-9563} |
| RD_453467782806_000 | computation | Reference Data From Materials Project: {formula:Ba6Co25S27,spaceGroup:Pm-3m,id:mp-541376} |
| RD_453476230280_000 | computation | Reference Data From Materials Project: {formula:Ta2Ni,spaceGroup:I4/mcm,id:mp-1867} |
| RD_453486674737_000 | computation | Reference Data From Materials Project: {formula:BeH8(NF2)2,spaceGroup:Pc2_1n,id:mp-24614} |
| RD_453490566533_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P-1,id:mp-775258} |
| RD_453496230756_000 | computation | Reference Data From Materials Project: {formula:SrZn2,spaceGroup:P6_3/mmc,id:mp-13365} |
| RD_453502119182_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fddd,id:mp-555411} |
| RD_453534843233_000 | computation | Reference Data From Materials Project: {formula:MgCuSb,spaceGroup:F-43m,id:mp-3522} |
| RD_453540529432_000 | computation | Reference Data From Materials Project: {formula:PrMgCd2,spaceGroup:Fm-3m,id:mp-867178} |
| RD_453549345078_000 | computation | Reference Data From Materials Project: {formula:PH8N2O3F,spaceGroup:P2_1nb,id:mp-24157} |
| RD_453552116518_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P4_322,id:mp-762914} |
| RD_453555013663_000 | computation | Reference Data From Materials Project: {formula:Rh3Se8,spaceGroup:P2_1/c,id:mp-32861} |
| RD_453575299216_000 | computation | Reference Data From Materials Project: {formula:NaMn3O4,spaceGroup:C2/m,id:mp-765703} |
| RD_453575337630_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/c,id:mp-646895} |
| RD_453614868434_000 | computation | Reference Data From Materials Project: {formula:Zn3Co9O16,spaceGroup:R3m,id:mp-766725} |
| RD_453615586939_000 | computation | Reference Data From Materials Project: {formula:AlNi3,spaceGroup:Pm-3m,id:mp-2593} |
| RD_453616057330_000 | computation | Reference Data From Materials Project: {formula:Hf2Al4C5,spaceGroup:R-3m,id:mp-568991} |
| RD_453616104701_000 | computation | Reference Data From Materials Project: {formula:BaLiZr2F11,spaceGroup:I4/m,id:mp-555845} |
| RD_453616810436_000 | computation | Reference Data From Materials Project: {formula:HgTeO3,spaceGroup:P-1,id:mp-28318} |
| RD_453618230319_000 | computation | Reference Data From Materials Project: {formula:Li6Br3N,spaceGroup:Ibca,id:mp-568365} |
| RD_453622005309_000 | computation | Reference Data From Materials Project: {formula:Sr2MgWO6,spaceGroup:Fm-3m,id:mp-18848} |
| RD_453647614719_000 | computation | Reference Data From Materials Project: {formula:Tm(CrSi)2,spaceGroup:I4/mmm,id:mp-567243} |
| RD_453648740087_000 | computation | Reference Data From Materials Project: {formula:Yb2Ni12P7,spaceGroup:P-6,id:mp-542003} |
| RD_453652545345_000 | computation | Reference Data From Materials Project: {formula:K2OsBr6,spaceGroup:Fm-3m,id:mp-27835} |
| RD_453666702895_000 | computation | Reference Data From Materials Project: {formula:Li3Al2,spaceGroup:R-3m,id:mp-16506} |
| RD_453667937967_000 | computation | Reference Data From Materials Project: {formula:Sr3Li3(NiN)4,spaceGroup:Immm,id:mp-568322} |
| RD_453671279793_000 | computation | Reference Data From Materials Project: {formula:LiP3(WO6)2,spaceGroup:R-3c,id:mp-763372} |
| RD_453674174545_000 | computation | Reference Data From Materials Project: {formula:CsLi3F4,spaceGroup:C2/m,id:mp-555439} |
| RD_453680333621_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:P-3m1,id:mp-617} |
| RD_453681063377_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:Pbcn,id:mp-25907} |
| RD_453699723024_000 | computation | Reference Data From Materials Project: {formula:La(BC)2,spaceGroup:P4/mbm,id:mp-10852} |
| RD_453703794404_000 | computation | Reference Data From Materials Project: {formula:Sr2CdWO6,spaceGroup:Pmnm,id:mp-18888} |
| RD_453730028571_000 | computation | Reference Data From Materials Project: {formula:HoCdCu4,spaceGroup:F-43m,id:mp-12007} |
| RD_453731654288_000 | computation | Reference Data From Materials Project: {formula:HfMnO3,spaceGroup:Pbnm,id:mp-776496} |
| RD_453735573099_000 | computation | Reference Data From Materials Project: {formula:HgBr2,spaceGroup:P3,id:mp-571558} |
| RD_453780889105_000 | computation | Reference Data From Materials Project: {formula:Fe3H4(OF4)2,spaceGroup:C2/m,id:mp-743794} |
| RD_453786998615_000 | computation | Reference Data From Materials Project: {formula:YbK3(SO4)3,spaceGroup:Cc,id:mp-622093} |
| RD_453787056638_000 | computation | Reference Data From Materials Project: {formula:PHN2,spaceGroup:P2_12_12_1,id:mp-697139} |
| RD_453788113551_000 | computation | Reference Data From Materials Project: {formula:SrLiTa2O6F,spaceGroup:Imma,id:mp-39387} |
| RD_453799099443_000 | computation | Reference Data From Materials Project: {formula:SrGe2,spaceGroup:P-3m1,id:mp-7390} |
| RD_453802862272_000 | computation | Reference Data From Materials Project: {formula:LiVP2(HO4)2,spaceGroup:Cc,id:mp-850751} |
| RD_453806249093_000 | computation | Reference Data From Materials Project: {formula:Ag2Te4O11,spaceGroup:P-1,id:mp-561380} |
| RD_453820199421_000 | computation | Reference Data From Materials Project: {formula:YPbAu,spaceGroup:F-43m,id:mp-621592} |
| RD_453829425858_000 | computation | Reference Data From Materials Project: {formula:Mg3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-6073} |
| RD_453840998207_000 | computation | Reference Data From Materials Project: {formula:Li2V2(SiO3)3,spaceGroup:P3_2,id:mp-772470} |
| RD_453842630973_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:P2_1/c,id:mp-767092} |
| RD_453851401981_000 | computation | Reference Data From Materials Project: {formula:LiCu2C2O7,spaceGroup:P-1,id:mp-752890} |
| RD_453891814824_000 | computation | Reference Data From Materials Project: {formula:Rb2IN3,spaceGroup:P4/mbm,id:mp-29456} |
| RD_453899046432_000 | computation | Reference Data From Materials Project: {formula:YbCeZn2,spaceGroup:Fm-3m,id:mp-865781} |
| RD_453909219100_000 | computation | Reference Data From Materials Project: {formula:Na2LiVPO6,spaceGroup:P2_1/c,id:mp-763825} |
| RD_453910933654_000 | computation | Reference Data From Materials Project: {formula:NaHgCl3,spaceGroup:Pmnb,id:mp-608490} |
| RD_453920569648_000 | computation | Reference Data From Materials Project: {formula:Tm(HO)3,spaceGroup:P6_3/m,id:mp-625472} |
| RD_453926921807_000 | computation | Reference Data From Materials Project: {formula:Hf2Al3C4,spaceGroup:P6_3/mmc,id:mp-570784} |
| RD_453932486729_000 | computation | OP in AFLOW crystal prototype A9B2_oP88_19_18a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_453933437473_000 | computation | Reference Data From Materials Project: {formula:Si3Ru2,spaceGroup:Pnab,id:mp-22192} |
| RD_453941121207_000 | computation | CaO 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_453960616400_000 | computation | Reference Data From Materials Project: {formula:Sc9Ni5Ge8,spaceGroup:Immm,id:mp-637866} |
| RD_453960767352_000 | computation | Reference Data From Materials Project: {formula:Li6W2O9,spaceGroup:C2/c,id:mp-767923} |
| RD_453969723065_000 | computation | Reference Data From Materials Project: {formula:Li5V2Co5O12,spaceGroup:C2,id:mp-771557} |
| RD_453971188782_000 | computation | Reference Data From Materials Project: {formula:GaNi,spaceGroup:Pm-3m,id:mp-1941} |
| RD_453978692555_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_453982009297_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_194739161149_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_194739161149_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_453998685959_000 | computation | Reference Data From Materials Project: {formula:NbCo2,spaceGroup:Fd-3m,id:mp-670} |
| RD_454003772936_000 | computation | Reference Data From Materials Project: {formula:Np3As4,spaceGroup:I-43d,id:mp-568285} |
| RD_454015739043_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_454022900699_000 | computation | Reference Data From Materials Project: {formula:CeMgAu,spaceGroup:P-62m,id:mp-759835} |
| RD_454030316651_000 | computation | Reference Data From Materials Project: {formula:U(MoO4)2,spaceGroup:Pcab,id:mp-704511} |
| RD_454054381271_000 | computation | Reference Data From Materials Project: {formula:ZrCd3,spaceGroup:Pm-3m,id:mp-11313} |
| RD_454059778275_000 | computation | Reference Data From Materials Project: {formula:Li6I3N,spaceGroup:Cm,id:mp-675488} |
| RD_454064354045_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_596217443977_000 and ClusterEnergyAndForces_5atom_Si__TE_596217443977_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_454064792302_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:P4_122,id:mp-641896} |
| RD_454094088158_000 | computation | Reference Data From Materials Project: {formula:Gd5CuBi3,spaceGroup:P6_3/mcm,id:mp-581831} |
| RD_454103970623_000 | computation | Reference Data From Materials Project: {formula:MgSb2H2F14,spaceGroup:Pnma,id:mp-849311} |
| RD_454131305093_000 | computation | Reference Data From Materials Project: {formula:CsLi2Cl3,spaceGroup:Immm,id:mp-569117} |
| RD_454138944118_000 | computation | Reference Data From Materials Project: {formula:In2Cu3(PO4)4,spaceGroup:P2_1/c,id:mp-566150} |
| RD_454142650260_000 | computation | Reference Data From Materials Project: {formula:SbN6Cl,spaceGroup:C2/c,id:mp-628690} |
| RD_454156430346_000 | computation | Reference Data From Materials Project: {formula:Sr(AlPb)2,spaceGroup:I4/mmm,id:mp-20872} |
| RD_454159893921_000 | computation | Reference Data From Materials Project: {formula:NaWO3,spaceGroup:Pm-3m,id:mp-19328} |
| RD_454176284267_000 | computation | Reference Data From Materials Project: {formula:Fe7(OF7)2,spaceGroup:P-1,id:mp-777905} |
| RD_454195764450_000 | computation | Reference Data From Materials Project: {formula:Tl3Ag3(SbS3)2,spaceGroup:P2_1/c,id:mp-581376} |
| RD_454219381133_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn4S11,spaceGroup:P1,id:mp-866621} |
| RD_454224019513_000 | computation | Reference Data From Materials Project: {formula:Ag(H7O4)2,spaceGroup:P2_1/c,id:mp-777775} |
| RD_454228799251_000 | computation | Reference Data From Materials Project: {formula:CrPO5,spaceGroup:P2_1/c,id:mp-772685} |
| RD_454229323886_000 | computation | Reference Data From Materials Project: {formula:Li9V12Te7O48,spaceGroup:P1,id:mp-849282} |
| RD_454259947463_000 | computation | Reference Data From Materials Project: {formula:Lu2WO6,spaceGroup:P2/c,id:mp-566891} |
| RD_454260389432_000 | computation | Reference Data From Materials Project: {formula:RbMnAs,spaceGroup:P4/nmm,id:mp-20242} |
| RD_454272778770_000 | computation | Reference Data From Materials Project: {formula:SmCuPb,spaceGroup:P6_3mc,id:mp-20637} |
| RD_454274928951_000 | computation | Reference Data From Materials Project: {formula:Mn4Bi3NO15,spaceGroup:P312,id:mp-565428} |
| RD_454290002130_000 | computation | Reference Data From Materials Project: {formula:Na5FeS4,spaceGroup:Pcab,id:mp-556086} |
| RD_454303448926_000 | computation | Reference Data From Materials Project: {formula:ErHg3,spaceGroup:P6_3/mmc,id:mp-866102} |
| RD_454312128720_000 | computation | Reference Data From Materials Project: {formula:CrCo3C16NO14,spaceGroup:P2_1/m,id:mp-648394} |
| RD_454338844170_000 | computation | Reference Data From Materials Project: {formula:CsMgCl3,spaceGroup:P6_3/mmc,id:mp-23004} |
| RD_454355644256_000 | computation | Reference Data From Materials Project: {formula:RbB2P2HO9,spaceGroup:P2_1/c,id:mp-758281} |
| RD_454361556915_000 | computation | Reference Data From Materials Project: {formula:Y3(Co2Sn)4,spaceGroup:P6_3mc,id:mp-22379} |
| RD_454365518658_000 | computation | Reference Data From Materials Project: {formula:Na3Sm7Cl24,spaceGroup:P-6,id:mp-673807} |
| RD_454368131516_000 | computation | Reference Data From Materials Project: {formula:CoAsS,spaceGroup:P2_13,id:mp-16363} |
| RD_454375038205_000 | computation | Reference Data From Materials Project: {formula:HfNCl,spaceGroup:R-3m,id:mp-541911} |
| RD_454382512088_000 | computation | Reference Data From Materials Project: {formula:H3SO4F,spaceGroup:Pmcn,id:mp-24463} |
| RD_454398382790_000 | computation | Reference Data From Materials Project: {formula:PaGaAu2,spaceGroup:Fm-3m,id:mp-864716} |
| RD_454403900305_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2_1/c,id:mp-776881} |
| RD_454454993400_000 | computation | Reference Data From Materials Project: {formula:H7S(NO2)2,spaceGroup:P-1,id:mp-703297} |
| RD_454474041332_000 | computation | Reference Data From Materials Project: {formula:KRb2GaF6,spaceGroup:Fm-3m,id:mp-13190} |
| RD_454482922620_000 | computation | Reference Data From Materials Project: {formula:LiCrO2,spaceGroup:Fd-3m,id:mp-772487} |
| RD_454483057676_000 | computation | Reference Data From Materials Project: {formula:EuMgH4,spaceGroup:Ccm2_1,id:mp-643756} |
| RD_454496450558_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-764506} |
| RD_454502907050_000 | computation | Reference Data From Materials Project: {formula:K2Th(PSe3)3,spaceGroup:P2_1/c,id:mp-568203} |
| RD_454553541624_000 | computation | Reference Data From Materials Project: {formula:RbMnO4,spaceGroup:Pmcn,id:mp-19678} |
| RD_454555302422_000 | computation | Reference Data From Materials Project: {formula:Li5TaO5,spaceGroup:C2/c,id:mp-770469} |
| RD_454557092800_000 | computation | Reference Data From Materials Project: {formula:Rb4LiH3(SO4)4,spaceGroup:P4_3,id:mp-709066} |
| RD_454593892852_000 | computation | Reference Data From Materials Project: {formula:BaTe2,spaceGroup:I4/mcm,id:mp-2150} |
| RD_454602295366_000 | computation | Reference Data From Materials Project: {formula:Mg(BeN)2,spaceGroup:P-3m1,id:mp-11917} |
| RD_454607444568_000 | computation | C in AFLOW crystal prototype A_hR2_166_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_454665334014_000 | computation | Reference Data From Materials Project: {formula:PaO2,spaceGroup:Fm-3m,id:mp-2364} |
| RD_454670758406_000 | computation | Reference Data From Materials Project: {formula:Nb2PC,spaceGroup:P6_3/mmc,id:mp-9987} |
| RD_454685309116_000 | computation | Reference Data From Materials Project: {formula:Na3Ca10Mn7V12O48,spaceGroup:P1,id:mp-694988} |
| RD_454688975692_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(OF)2,spaceGroup:Cmcm,id:mp-764786} |
| RD_454693362557_000 | computation | Reference Data From Materials Project: {formula:Er(MnGe)2,spaceGroup:I4/mmm,id:mp-4487} |
| RD_454708760393_000 | computation | Reference Data From Materials Project: {formula:K2Ta3Cl9,spaceGroup:C2/m,id:mp-31360} |
| RD_454709691044_000 | computation | Reference Data From Materials Project: {formula:Ni3Mo,spaceGroup:Pmnm,id:mp-11506} |
| RD_454710543929_000 | computation | Reference Data From Materials Project: {formula:Fe7Se8,spaceGroup:P3_121,id:mp-540702} |
| RD_454715527841_000 | computation | Reference Data From Materials Project: {formula:Be,spaceGroup:Im-3m,id:mp-20} |
| RD_454716071577_000 | computation | TeZn 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_454720094661_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)3,spaceGroup:Cc,id:mp-557544} |
| RD_454724598610_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P1,id:mp-853261} |
| RD_454739618584_000 | computation | Reference Data From Materials Project: {formula:YIn2Ni9,spaceGroup:P4/mbm,id:mp-672335} |
| RD_454750094530_000 | computation | Reference Data From Materials Project: {formula:V(SO4)2,spaceGroup:Pbca,id:mp-850087} |
| RD_454767994728_000 | computation | CaZn in AFLOW crystal prototype AB13_cF112_226_a_bi (NaZn13). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_454773525867_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Pm-3n,id:mp-11334} |
| RD_454805520156_000 | computation | Reference Data From Materials Project: {formula:ScSnRu2,spaceGroup:Fm-3m,id:mp-867748} |
| RD_454806070886_000 | computation | Reference Data From Materials Project: {formula:Ni3Sb(PO4)4,spaceGroup:Pm,id:mp-775544} |
| RD_454810674489_000 | computation | Reference Data From Materials Project: {formula:KCaNi2,spaceGroup:Fm-3m,id:mp-631619} |
| RD_454826601074_000 | computation | Reference Data From Materials Project: {formula:AgAsO3,spaceGroup:C2/c,id:mp-775767} |
| RD_454833781092_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_853588156798_000 and ClusterEnergyAndForces_3atom_Si__TE_853588156798_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_454847757918_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(NiO2)4,spaceGroup:C2/m,id:mp-771114} |
| RD_454850010070_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:P3m1,id:mp-530146} |
| RD_454859410764_000 | computation | Reference Data From Materials Project: {formula:Nd10(B3C4)3,spaceGroup:P4_12_12,id:mp-571244} |
| RD_454877378461_000 | computation | Reference Data From Materials Project: {formula:In2PbS4,spaceGroup:Pmnb,id:mp-619279} |
| RD_454881346631_000 | computation | Reference Data From Materials Project: {formula:BiSe,spaceGroup:Fm-3m,id:mp-568844} |
| RD_454894343709_000 | computation | Reference Data From Materials Project: {formula:Ba2Ta2O7,spaceGroup:Imma,id:mp-769571} |
| RD_454899843966_000 | computation | Reference Data From Materials Project: {formula:NaLiTi3O7,spaceGroup:Cmce,id:mp-555420} |
| RD_454907287552_000 | computation | Reference Data From Materials Project: {formula:Li4TiMn3(PO4)4,spaceGroup:Pm,id:mp-767296} |
| RD_454949362223_000 | computation | Reference Data From Materials Project: {formula:LiFeSi3O8,spaceGroup:C2,id:mp-761624} |
| RD_454975984809_000 | computation | Reference Data From Materials Project: {formula:K2Mn2(SO4)3,spaceGroup:P2_13,id:mp-19525} |
| RD_454977733778_000 | computation | Reference Data From Materials Project: {formula:Tb3Al5O12,spaceGroup:Ia-3d,id:mp-14387} |
| RD_454979287702_000 | computation | Reference Data From Materials Project: {formula:HoCuP2,spaceGroup:P4/nmm,id:mp-30195} |
| RD_454980233001_000 | computation | Reference Data From Materials Project: {formula:K2AgC3(SN)3,spaceGroup:P2_1/c,id:mp-680232} |
| RD_454990203773_000 | computation | Sr 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_454995995427_000 | computation | Reference Data From Materials Project: {formula:SrRuO3,spaceGroup:Ibmm,id:mp-22534} |
| RD_455016024359_000 | computation | Reference Data From Materials Project: {formula:V2Hg(P2O7)2,spaceGroup:P-1,id:mp-505236} |
| RD_455034140144_000 | computation | Reference Data From Materials Project: {formula:Ce3CuGeS7,spaceGroup:P6_3,id:mp-558303} |
| RD_455035494985_000 | computation | Reference Data From Materials Project: {formula:Li3VF5,spaceGroup:Pnam,id:mp-868256} |
| RD_455036303210_000 | computation | Reference Data From Materials Project: {formula:Na5Bi2As(CO4)4,spaceGroup:P1,id:mp-774869} |
| RD_455037679928_000 | computation | Reference Data From Materials Project: {formula:ZnInH14O7F5,spaceGroup:P-1,id:mp-729903} |
| RD_455046208498_000 | computation | Reference Data From Materials Project: {formula:Nb3B3C,spaceGroup:Cmcm,id:mp-29979} |
| RD_455047626245_000 | computation | Reference Data From Materials Project: {formula:TbCoC2,spaceGroup:C2mm,id:mp-5106} |
| RD_455065617896_000 | computation | Reference Data From Materials Project: {formula:Tb2PbS4,spaceGroup:I-42d,id:mp-675645} |
| RD_455067064480_000 | computation | Reference Data From Materials Project: {formula:HSeNO4,spaceGroup:P2_12_12_1,id:mp-696797} |
| RD_455119856923_000 | computation | Reference Data From Materials Project: {formula:EuSiO3,spaceGroup:Pm-3m,id:mp-866030} |
| RD_455120336451_000 | computation | Reference Data From Materials Project: {formula:Tl2S,spaceGroup:R3,id:mp-556516} |
| RD_455121091354_000 | computation | Reference Data From Materials Project: {formula:Li2TiPO4F,spaceGroup:P1,id:mp-25401} |
| RD_455121150390_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_455124486858_000 | computation | Reference Data From Materials Project: {formula:PH8IN4,spaceGroup:P4/nbm,id:mp-643158} |
| RD_455127244177_000 | computation | Reference Data From Materials Project: {formula:MgWO4,spaceGroup:P2/c,id:mp-609151} |
| RD_455150736672_000 | computation | Reference Data From Materials Project: {formula:Cr7C3,spaceGroup:Pnma,id:mp-19855} |
| RD_455165145430_000 | computation | Reference Data From Materials Project: {formula:Be3P2,spaceGroup:Ia3,id:mp-567841} |
| RD_455174953823_000 | computation | Reference Data From Materials Project: {formula:LiVCr(P2O7)2,spaceGroup:P1,id:mp-765163} |
| RD_455178078555_000 | computation | Reference Data From Materials Project: {formula:Li2Si2NiO6,spaceGroup:Fdd2,id:mp-868569} |
| RD_455181363159_000 | computation | Reference Data From Materials Project: {formula:SbS5N5Cl6,spaceGroup:F2dd,id:mp-647878} |
| RD_455193490972_000 | computation | Reference Data From Materials Project: {formula:P2H4RhO9,spaceGroup:C2,id:mp-733876} |
| RD_455200486225_000 | computation | Reference Data From Materials Project: {formula:KSbO3,spaceGroup:Fd-3m,id:mp-16293} |
| RD_455206702240_000 | computation | Reference Data From Materials Project: {formula:Th4P6O23,spaceGroup:P2_1am,id:mp-757224} |
| RD_455222210694_000 | computation | Reference Data From Materials Project: {formula:Ba2ReNiO6,spaceGroup:Fm-3m,id:mp-32306} |
| RD_455234844248_000 | computation | Reference Data From Materials Project: {formula:Tm2Cu(B2O5)2,spaceGroup:P2_1/c,id:mp-18576} |
| RD_455240622066_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:P-1,id:mp-781055} |
| RD_455240903663_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2B4SO16,spaceGroup:Fd3,id:mp-770356} |
| RD_455254205215_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_455263612250_000 | computation | Reference Data From Materials Project: {formula:Mo2P3O13,spaceGroup:Cc,id:mp-540536} |
| RD_455272891124_000 | computation | Reference Data From Materials Project: {formula:Mo3(PO4)4,spaceGroup:P2_1,id:mp-32086} |
| RD_455273089798_000 | computation | Reference Data From Materials Project: {formula:Cs2SeO4,spaceGroup:Pmnb,id:mp-562442} |
| RD_455286437372_000 | computation | Reference Data From Materials Project: {formula:AsXeF11,spaceGroup:P2_1/c,id:mp-554379} |
| RD_455292263745_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-778374} |
| RD_455296222976_000 | computation | Reference Data From Materials Project: {formula:Li6Mn9O20,spaceGroup:C2/m,id:mp-868928} |
| RD_455307341317_000 | computation | Reference Data From Materials Project: {formula:RePbClO4,spaceGroup:P2_1mn,id:mp-560625} |
| RD_455311708186_000 | computation | Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_455315430327_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_455318341709_000 | computation | Reference Data From Materials Project: {formula:MgSiO3,spaceGroup:Pcab,id:mp-657338} |
| RD_455331329823_000 | computation | Reference Data From Materials Project: {formula:CaCuBi,spaceGroup:P6_3/mmc,id:mp-22941} |
| RD_455337632638_000 | computation | Reference Data From Materials Project: {formula:NaY3SiS7,spaceGroup:P6_3,id:mp-7220} |
| RD_455337805514_000 | computation | AlTi in AFLOW crystal prototype AB3_hP8_194_c_h (Ni3Sn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_455354171397_000 | computation | Reference Data From Materials Project: {formula:HCl,spaceGroup:Ccm2_1,id:mp-632326} |
| RD_455369837314_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2I9,spaceGroup:P6_3/mmc,id:mp-23029} |
| RD_455389346674_000 | computation | Reference Data From Materials Project: {formula:Ce2(Zn2Ge)3,spaceGroup:P-62m,id:mp-11665} |
| RD_455399948411_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_455412935651_000 | computation | Reference Data From Materials Project: {formula:BaHfMg2,spaceGroup:F-43m,id:mp-631500} |
| RD_455419500545_000 | computation | Reference Data From Materials Project: {formula:YMgAg2,spaceGroup:Fm-3m,id:mp-866162} |
| RD_455422202115_000 | computation | Reference Data From Materials Project: {formula:HfCo2Sn,spaceGroup:Fm-3m,id:mp-20730} |
| RD_455423001669_000 | computation | Reference Data From Materials Project: {formula:Y2AgIr,spaceGroup:Fm-3m,id:mp-866160} |
| RD_455435982839_000 | computation | Reference Data From Materials Project: {formula:YbLaAg2,spaceGroup:Fm-3m,id:mp-865811} |
| RD_455471043547_000 | computation | Reference Data From Materials Project: {formula:Yb(MgSb)2,spaceGroup:P-3m1,id:mp-10996} |
| RD_455480186733_000 | computation | Reference Data From Materials Project: {formula:NpTe,spaceGroup:Pm-3m,id:mp-1830} |
| RD_455480824437_000 | computation | Reference Data From Materials Project: {formula:MgZrPd2,spaceGroup:Fm-3m,id:mp-864907} |
| RD_455484193482_000 | computation | Reference Data From Materials Project: {formula:TaCo2,spaceGroup:P6_3/mmc,id:mp-570463} |
| RD_455504545669_000 | computation | AlC in AFLOW crystal prototype A4B3_hR7_166_2c_ac (Al4C3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_455508639683_000 | computation | Reference Data From Materials Project: {formula:BaHo2CoO5,spaceGroup:Pmcn,id:mp-541217} |
| RD_455529782761_000 | computation | Reference Data From Materials Project: {formula:Rb2MgH4,spaceGroup:Pnma,id:mp-643770} |
| RD_455551877177_000 | computation | Reference Data From Materials Project: {formula:CrH18I7N6,spaceGroup:C2/m,id:mp-758907} |
| RD_455552029915_000 | computation | Reference Data From Materials Project: {formula:Na6CoO4,spaceGroup:I-43m,id:mp-774357} |
| RD_455553188386_000 | computation | Reference Data From Materials Project: {formula:NaTmO2,spaceGroup:R-3m,id:mp-754825} |
| RD_455555386759_000 | computation | Reference Data From Materials Project: {formula:TlBi(PSe3)2,spaceGroup:P2_1/c,id:mp-567917} |
| RD_455562956629_000 | computation | Reference Data From Materials Project: {formula:PrIn3,spaceGroup:Pm-3m,id:mp-20903} |
| RD_455569281020_000 | computation | Reference Data From Materials Project: {formula:Cr3(CoO6)2,spaceGroup:Pbcn,id:mp-773919} |
| RD_455589719846_000 | computation | Reference Data From Materials Project: {formula:Li2CoO2F,spaceGroup:P-3m1,id:mp-764063} |
| RD_455597421195_000 | computation | Reference Data From Materials Project: {formula:CsPH4(NO)2,spaceGroup:P4_32_12,id:mp-767240} |
| RD_455630238851_000 | computation | Reference Data From Materials Project: {formula:Na6FeS4,spaceGroup:P6_3mc,id:mp-9266} |
| RD_455647257803_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pna2_1,id:mp-765963} |
| RD_455654795128_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_455720118814_000 | computation | Reference Data From Materials Project: {formula:TiAs2O7,spaceGroup:C2/c,id:mp-557146} |
| RD_455805173765_000 | computation | Reference Data From Materials Project: {formula:Ti2AlC,spaceGroup:P6_3/mmc,id:mp-12990} |
| RD_455817705177_000 | computation | Reference Data From Materials Project: {formula:Sc2BeTc,spaceGroup:Fm-3m,id:mp-862563} |
| RD_455828835326_000 | computation | Reference Data From Materials Project: {formula:Y6Mn23,spaceGroup:Fm-3m,id:mp-1355} |
| RD_455831600364_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_455844572034_000 | computation | Reference Data From Materials Project: {formula:La3Sn,spaceGroup:Pm-3m,id:mp-1681} |
| RD_455854920308_000 | computation | Reference Data From Materials Project: {formula:TbSnAu2,spaceGroup:Fm-3m,id:mp-864599} |
| RD_455863610902_000 | computation | Reference Data From Materials Project: {formula:Na2TeO4,spaceGroup:Pnca,id:mp-27537} |
| RD_455867463697_000 | computation | Reference Data From Materials Project: {formula:F,spaceGroup:Cmce,id:mp-760482} |
| RD_455880929691_000 | computation | Reference Data From Materials Project: {formula:Nd(Mo4O7)2,spaceGroup:C2ce,id:mp-505063} |
| RD_455899297094_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:P-3m1,id:mp-714873} |
| RD_455933992843_000 | computation | Reference Data From Materials Project: {formula:KHo2F7,spaceGroup:C2/m,id:mp-31030} |
| RD_455934130096_000 | computation | Ti in AFLOW crystal prototype A_hP3_191_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_455947187740_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4OF8,spaceGroup:P-1,id:mp-764374} |
| RD_455963191673_000 | computation | Reference Data From Materials Project: {formula:Co2H34N12Cl3O10,spaceGroup:Pmnn,id:mp-604239} |
| RD_455965584948_000 | computation | OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_455986541140_000 | computation | Reference Data From Materials Project: {formula:Eu(CdSb)2,spaceGroup:P-3m1,id:mp-19774} |
| RD_455998543875_000 | computation | Reference Data From Materials Project: {formula:H24RuC8(S2Cl)2,spaceGroup:Pbca,id:mp-605665} |
| RD_456009056827_000 | computation | Reference Data From Materials Project: {formula:Ba2NaReO6,spaceGroup:Fm-3m,id:mp-6798} |
| RD_456009731587_000 | computation | Reference Data From Materials Project: {formula:Nd3CuSnSe7,spaceGroup:P6_3,id:mp-18303} |
| RD_456023287007_000 | computation | Reference Data From Materials Project: {formula:Cs2AlP3O10,spaceGroup:P2_1/c,id:mp-542656} |
| RD_456050706209_000 | computation | Reference Data From Materials Project: {formula:YbP5,spaceGroup:P2_1/m,id:mp-9847} |
| RD_456065693468_000 | computation | Reference Data From Materials Project: {formula:Zn3BPO7,spaceGroup:Cm,id:mp-557343} |
| RD_456069006905_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P-31c,id:mp-755175} |
| RD_456082596531_000 | computation | Reference Data From Materials Project: {formula:Mn2VSi,spaceGroup:Fm-3m,id:mp-865026} |
| RD_456101980861_000 | computation | Reference Data From Materials Project: {formula:CsV3O8,spaceGroup:P2_1/m,id:mp-651814} |
| RD_456114612982_000 | computation | Reference Data From Materials Project: {formula:Er5Si3,spaceGroup:P6_3/mcm,id:mp-31167} |
| RD_456121725035_000 | computation | Reference Data From Materials Project: {formula:EuHg2,spaceGroup:P6/mmm,id:mp-20719} |
| RD_456129534628_000 | computation | Reference Data From Materials Project: {formula:Ba(YS2)2,spaceGroup:Pmnb,id:mp-29036} |
| RD_456131000572_000 | computation | Reference Data From Materials Project: {formula:TlCr3O8,spaceGroup:C2/m,id:mp-565782} |
| RD_456147972639_000 | computation | Reference Data From Materials Project: {formula:Dy6Se11,spaceGroup:P1,id:mp-32633} |
| RD_456181373571_000 | computation | Intrinsic stacking fault energy (gamma_isf) fcc Al at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_456199081624_000 | computation | SZn in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_456200130118_000 | computation | Reference Data From Materials Project: {formula:P2SN3Cl5O,spaceGroup:P-1,id:mp-662720} |
| RD_456203915178_000 | computation | Reference Data From Materials Project: {formula:CaIn2Cu,spaceGroup:Cmcm,id:mp-19968} |
| RD_456220938436_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2Fe5O12,spaceGroup:P1,id:mp-772705} |
| RD_456222338503_000 | computation | Reference Data From Materials Project: {formula:K3Sb2Au3,spaceGroup:R-3m,id:mp-9273} |
| RD_456236685083_000 | computation | Reference Data From Materials Project: {formula:LiHfPd2,spaceGroup:Fm-3m,id:mp-867119} |
| RD_456237696901_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-777600} |
| RD_456246773769_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:F-43m,id:mp-22925} |
| RD_456259071327_000 | computation | Reference Data From Materials Project: {formula:Y(BIr)2,spaceGroup:Fddd,id:mp-14622} |
| RD_456261632412_000 | computation | Reference Data From Materials Project: {formula:Cs2Ni(PS3)2,spaceGroup:P2_1/c,id:mp-553980} |
| RD_456278296647_000 | computation | Reference Data From Materials Project: {formula:LiSbO3,spaceGroup:P2_13,id:mp-752636} |
| RD_456285986341_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_222,id:mp-762232} |
| RD_456327699602_000 | computation | NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c (AuBe5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_456341335504_000 | computation | Reference Data From Materials Project: {formula:Na3SiCuCO7,spaceGroup:P2_1/m,id:mp-771162} |
| RD_456342479730_000 | computation | Reference Data From Materials Project: {formula:Sc3InC,spaceGroup:Pm-3m,id:mp-8578} |
| RD_456344663018_000 | computation | Reference Data From Materials Project: {formula:CsUGa(PO5)2,spaceGroup:P-1,id:mp-559852} |
| RD_456348534205_000 | computation | Reference Data From Materials Project: {formula:LaBN2,spaceGroup:P-1,id:mp-29597} |
| RD_456373905238_000 | computation | Reference Data From Materials Project: {formula:HCN,spaceGroup:I4mm,id:mp-644385} |
| RD_456422687979_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:R3m,id:mp-530852} |
| RD_456425799487_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_456439790518_000 | computation | Reference Data From Materials Project: {formula:Co25Cu11O48,spaceGroup:Cm,id:mp-762204} |
| RD_456440725960_000 | computation | Reference Data From Materials Project: {formula:NaO2,spaceGroup:Pa3,id:mp-614} |
| RD_456441996622_000 | computation | Reference Data From Materials Project: {formula:SrH2,spaceGroup:P6_3/mmc,id:mp-23759} |
| RD_456450092343_000 | computation | Reference Data From Materials Project: {formula:CaZn2(PO4)2,spaceGroup:P-1,id:mp-18308} |
| RD_456455804193_000 | computation | Reference Data From Materials Project: {formula:SmSnPt,spaceGroup:Pmnb,id:mp-21161} |
| RD_456471031362_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pc,id:mp-762023} |
| RD_456482399330_000 | computation | Reference Data From Materials Project: {formula:Na7Fe3O8,spaceGroup:P-1,id:mp-18917} |
| RD_456484147086_000 | computation | Reference Data From Materials Project: {formula:YbNdHg2,spaceGroup:Fm-3m,id:mp-865158} |
| RD_456484334939_000 | computation | Reference Data From Materials Project: {formula:Gd2O3,spaceGroup:Ia3,id:mp-504886} |
| RD_456497413316_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_456571171758_000 | computation | Reference Data From Materials Project: {formula:ZrN,spaceGroup:P6_3mc,id:mp-13126} |
| RD_456572033747_000 | computation | Reference Data From Materials Project: {formula:ScNbOs2,spaceGroup:Fm-3m,id:mp-867786} |
| RD_456589044360_000 | computation | Reference Data From Materials Project: {formula:LiSiIr2,spaceGroup:Fm-3m,id:mp-865933} |
| RD_456597486556_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P2_1,id:mp-779794} |
| RD_456609838483_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2V3O10,spaceGroup:P-1,id:mp-763671} |
| RD_456612120148_000 | computation | OZn in AFLOW crystal prototype A2B_cP12_205_c_a (binary oxide (R. Friedrich), ICSD #87178). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_456617079675_000 | computation | Reference Data From Materials Project: {formula:NaHO,spaceGroup:R3m,id:mp-625052} |
| RD_456623936260_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo2Br9,spaceGroup:P6_3/mmc,id:mp-29459} |
| RD_456624013231_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2B4SO16,spaceGroup:Fd3,id:mp-779289} |
| RD_456640108433_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2/m,id:mp-777188} |
| RD_456642072233_000 | computation | Reference Data From Materials Project: {formula:NiTe2,spaceGroup:P-3m1,id:mp-2578} |
| RD_456642767923_000 | computation | Reference Data From Materials Project: {formula:TbSnPt,spaceGroup:Pmnb,id:mp-22238} |
| RD_456653915864_000 | computation | Y in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_456705210669_000 | computation | Reference Data From Materials Project: {formula:MnAsPd2,spaceGroup:Fm-3m,id:mp-12559} |
| RD_456706499815_000 | computation | Reference Data From Materials Project: {formula:Lu(FeO2)2,spaceGroup:R-3m,id:mp-19366} |
| RD_456729361068_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_811502145049_000 and ClusterEnergyAndForces_5atom_Si__TE_811502145049_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_456740387813_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P1,id:mp-716509} |
| RD_456740470163_000 | computation | Reference Data From Materials Project: {formula:K2Zn(Si2O5)2,spaceGroup:P2_12_12_1,id:mp-555568} |
| RD_456745708417_000 | computation | Reference Data From Materials Project: {formula:NpF3,spaceGroup:P6_3/mmc,id:mp-14107} |
| RD_456750080268_000 | computation | Reference Data From Materials Project: {formula:Li15Mn21O43,spaceGroup:P1,id:mp-698703} |
| RD_456758581418_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:C2/m,id:mp-764634} |
| RD_456771596123_000 | computation | Reference Data From Materials Project: {formula:V3AsC,spaceGroup:Cmcm,id:mp-27769} |
| RD_456783796087_000 | computation | Reference Data From Materials Project: {formula:EuIn2,spaceGroup:P6_3/mmc,id:mp-636316} |
| RD_456800774444_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr3O8,spaceGroup:P-1,id:mp-780543} |
| RD_456842182428_000 | computation | Reference Data From Materials Project: {formula:Ba6Ge5N2,spaceGroup:Pmnm,id:mp-601322} |
| RD_456866915534_000 | computation | Reference Data From Materials Project: {formula:GaTe4(MoSe)4,spaceGroup:F-43m,id:mp-14432} |
| RD_456871922498_000 | computation | Reference Data From Materials Project: {formula:Dy4InRh,spaceGroup:F-43m,id:mp-571230} |
| RD_456878657755_000 | computation | Reference Data From Materials Project: {formula:Li2Co2Si2O7,spaceGroup:C2cm,id:mp-763369} |
| RD_456882954253_000 | computation | Reference Data From Materials Project: {formula:LiZnPH2O5,spaceGroup:P2_1ab,id:mp-703550} |
| RD_456902260665_000 | computation | Reference Data From Materials Project: {formula:Li8Bi2PdO10,spaceGroup:C2/m,id:mp-560555} |
| RD_456905649826_000 | computation | Reference Data From Materials Project: {formula:Cu3N,spaceGroup:Pm-3m,id:mp-1933} |
| RD_456912699058_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_456914996688_000 | computation | Reference Data From Materials Project: {formula:Mg(HO)2,spaceGroup:P-3m1,id:mp-30247} |
| RD_456952457435_000 | computation | Reference Data From Materials Project: {formula:Tm2CdOs,spaceGroup:Fm-3m,id:mp-865284} |
| RD_456977069436_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2Se7,spaceGroup:C2/c,id:mp-16889} |
| RD_456990810081_000 | computation | Reference Data From Materials Project: {formula:Li4(CoO2)7,spaceGroup:P1,id:mp-699137} |
| RD_456998299695_000 | computation | Reference Data From Materials Project: {formula:V2OF4,spaceGroup:C2/c,id:mp-764356} |
| RD_457001374202_000 | computation | Reference Data From Materials Project: {formula:Dy5SbAu2,spaceGroup:I4/mcm,id:mp-581281} |
| RD_457008996881_000 | computation | Reference Data From Materials Project: {formula:ZnH16C3N8O7,spaceGroup:Cc,id:mp-738612} |
| RD_457057614757_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:Pnma,id:mp-767309} |
| RD_457073679124_000 | computation | Reference Data From Materials Project: {formula:TaIn3O7,spaceGroup:C222_1,id:mp-752535} |
| RD_457100854220_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_457105397656_000 | computation | CuPd in AFLOW crystal prototype A4B_tP20_84_afjk_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': 2} |
| RD_457115359954_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763177} |
| RD_457118169970_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_457134155052_000 | computation | Reference Data From Materials Project: {formula:NbBi3O7,spaceGroup:P1,id:mp-34036} |
| RD_457141897239_000 | computation | Reference Data From Materials Project: {formula:La3AlC,spaceGroup:Pm-3m,id:mp-10600} |
| RD_457146035215_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:P2_1nm,id:mp-566680} |
| RD_457148221598_000 | computation | Reference Data From Materials Project: {formula:CaZnF4,spaceGroup:I4_1/a,id:mp-5104} |
| RD_457165541649_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:P2_1/c,id:mp-763512} |
| RD_457166602343_000 | computation | Reference Data From Materials Project: {formula:Ba2NbInO6,spaceGroup:Fm-3m,id:mp-20620} |
| RD_457168893720_000 | computation | Reference Data From Materials Project: {formula:HfTc2Sb,spaceGroup:Fm-3m,id:mp-865023} |
| RD_457173910018_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-774381} |
| RD_457175255175_000 | computation | Reference Data From Materials Project: {formula:MnBe2Rh,spaceGroup:Fm-3m,id:mp-864945} |
| RD_457187919518_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3O10,spaceGroup:P2_1/c,id:mp-772426} |
| RD_457206348086_000 | computation | FRb 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_457207215711_000 | computation | Reference Data From Materials Project: {formula:Na6Bi2As(CO4)4,spaceGroup:Fd3,id:mp-769265} |
| RD_457221785362_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Fd-3m,id:mp-866471} |
| RD_457223182922_000 | computation | Reference Data From Materials Project: {formula:Tb4In20Ni11,spaceGroup:P-1,id:mp-648006} |
| RD_457239405468_000 | computation | Reference Data From Materials Project: {formula:Cu3Pd,spaceGroup:P4/mmm,id:mp-672265} |
| RD_457253536213_000 | computation | Reference Data From Materials Project: {formula:EuPS3,spaceGroup:P2_1/c,id:mp-20217} |
| RD_457268867791_000 | computation | Reference Data From Materials Project: {formula:IrSe3,spaceGroup:P1,id:mp-685099} |
| RD_457284630044_000 | computation | Reference Data From Materials Project: {formula:Li3Co5OF11,spaceGroup:P1,id:mp-782687} |
| RD_457291595180_000 | computation | Reference Data From Materials Project: {formula:Na7Cu3O8,spaceGroup:P-1,id:mp-675539} |
| RD_457292412456_000 | computation | Reference Data From Materials Project: {formula:Pr(SiRh)2,spaceGroup:I4/mmm,id:mp-4815} |
| RD_457299137654_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_1,id:mp-759776} |
| RD_457317105225_000 | computation | Reference Data From Materials Project: {formula:BeSiOs2,spaceGroup:Fm-3m,id:mp-867107} |
| RD_457334052432_000 | computation | Reference Data From Materials Project: {formula:Ca4ThF12,spaceGroup:P1,id:mp-676893} |
| RD_457337593619_000 | computation | Reference Data From Materials Project: {formula:NaYP2O7,spaceGroup:P2_1,id:mp-9427} |
| RD_457370041501_000 | computation | Reference Data From Materials Project: {formula:K3NaUC3O11,spaceGroup:P-62c,id:mp-557407} |
| RD_457382085423_000 | computation | Reference Data From Materials Project: {formula:Rb2Nb2P2S11,spaceGroup:P2_1/m,id:mp-554147} |
| RD_457385808921_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:C2/m,id:mp-7048} |
| RD_457396804375_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3OF11,spaceGroup:P1,id:mp-766976} |
| RD_457422656421_000 | computation | Reference Data From Materials Project: {formula:Dy7In(CoGe3)4,spaceGroup:P4/m,id:mp-641778} |
| RD_457424604583_000 | computation | Reference Data From Materials Project: {formula:Tl2O,spaceGroup:R-3m,id:mp-27484} |
| RD_457424814060_000 | computation | Reference Data From Materials Project: {formula:Ba3Te4O11,spaceGroup:P-1,id:mp-28102} |
| RD_457432361035_000 | computation | Reference Data From Materials Project: {formula:CrFe(PO4)2,spaceGroup:P2_1/m,id:mp-868655} |
| RD_457446504781_000 | computation | Reference Data From Materials Project: {formula:NiN,spaceGroup:F-43m,id:mp-13116} |
| RD_457459923820_000 | computation | Reference Data From Materials Project: {formula:Er3Si3O10F,spaceGroup:P2_1/c,id:mp-542038} |
| RD_457463642083_000 | computation | OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_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_457494549900_000 | computation | Reference Data From Materials Project: {formula:KSnOs,spaceGroup:F-43m,id:mp-631322} |
| RD_457536895040_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_232459669109_000 and ClusterEnergyAndForces_3atom_Si__TE_232459669109_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_457544368243_000 | computation | Reference Data From Materials Project: {formula:NdVO3,spaceGroup:Pm-3m,id:mp-19253} |
| RD_457579349475_000 | computation | Reference Data From Materials Project: {formula:RbAuN12,spaceGroup:C2/c,id:mp-571181} |
| RD_457581282834_000 | computation | Reference Data From Materials Project: {formula:Al2Mo3C,spaceGroup:P4_132,id:mp-18093} |
| RD_457593257849_000 | computation | Reference Data From Materials Project: {formula:BaZn2(PO4)2,spaceGroup:P2_1/c,id:mp-6089} |
| RD_457615339139_000 | computation | Reference Data From Materials Project: {formula:EuAgAs,spaceGroup:P6_3/mmc,id:mp-21330} |
| RD_457625414923_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_381086924756_000 and ClusterEnergyAndForces_7atom_Si__TE_381086924756_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_457633169870_000 | computation | Reference Data From Materials Project: {formula:Ba8Bi4O17,spaceGroup:P1,id:mp-673837} |
| RD_457658103414_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_767303986365_000 and ClusterEnergyAndForces_5atom_Si__TE_767303986365_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_457659717093_000 | computation | Reference Data From Materials Project: {formula:FeClO,spaceGroup:Pmmn,id:mp-552787} |
| RD_457660562933_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779873} |
| RD_457667248792_000 | computation | Reference Data From Materials Project: {formula:Sm2NiIr,spaceGroup:Fm-3m,id:mp-867852} |
| RD_457675756217_000 | computation | Reference Data From Materials Project: {formula:Al13(CrSi)4,spaceGroup:F-43m,id:mp-505572} |
| RD_457688365653_000 | computation | Reference Data From Materials Project: {formula:Nb3Co3C,spaceGroup:Fd-3m,id:mp-505601} |
| RD_457707109366_000 | computation | Reference Data From Materials Project: {formula:Na4Mn5O12,spaceGroup:C2/c,id:mp-765514} |
| RD_457713718675_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P1,id:mp-764419} |
| RD_457730596210_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_457733660401_000 | computation | Reference Data From Materials Project: {formula:LiFe(SO4)2,spaceGroup:P1,id:mp-850472} |
| RD_457778639814_000 | computation | Reference Data From Materials Project: {formula:ZnAgF3,spaceGroup:Pm-3m,id:mp-14099} |
| RD_457778662466_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:P2_1/c,id:mp-699501} |
| RD_457794739933_000 | computation | Reference Data From Materials Project: {formula:Hf2P2O9,spaceGroup:C2/m,id:mp-555344} |
| RD_457795646155_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:P-6,id:mp-19131} |
| RD_457810759766_000 | computation | Reference Data From Materials Project: {formula:NaZnMoHO5,spaceGroup:Pmnb,id:mp-540607} |
| RD_457838760900_000 | computation | Reference Data From Materials Project: {formula:K2Th(PSe3)3,spaceGroup:P-1,id:mp-541946} |
| RD_457844896334_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:P6_3/mmc,id:mp-568636} |
| RD_457845729257_000 | computation | Reference Data From Materials Project: {formula:Li3V(BO3)2,spaceGroup:P2_1/c,id:mp-770345} |
| RD_457853009976_000 | computation | Reference Data From Materials Project: {formula:Rb2PtF6,spaceGroup:P-3m1,id:mp-8192} |
| RD_457856072568_000 | computation | Reference Data From Materials Project: {formula:Fe(SO4)2,spaceGroup:R3,id:mp-771582} |
| RD_457882696090_000 | computation | Reference Data From Materials Project: {formula:NaNd4I7N2,spaceGroup:Pc2_1n,id:mp-568759} |
| RD_457886747671_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(Si2O5)3,spaceGroup:Pcmn,id:mp-761764} |
| RD_457892050167_000 | computation | Reference Data From Materials Project: {formula:CoH2(SN)4,spaceGroup:P2_1/c,id:mp-734944} |
| RD_457923237019_000 | computation | Reference Data From Materials Project: {formula:Pr3Co11B4,spaceGroup:P6/mmm,id:mp-5457} |
| RD_457942786754_000 | computation | Reference Data From Materials Project: {formula:BaCa4(CoN2)2,spaceGroup:P4/ncc,id:mp-606338} |
| RD_457954295075_000 | computation | Reference Data From Materials Project: {formula:Na2Mn2S3,spaceGroup:C2/c,id:mp-28079} |
| RD_457955446122_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-3173} |
| RD_457988556095_000 | computation | ClF in AFLOW crystal prototype AB3_oP16_62_c_cd. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_458012212592_000 | computation | Reference Data From Materials Project: {formula:ThGa,spaceGroup:Pmcn,id:mp-30669} |
| RD_458038509922_000 | computation | FePt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_458064294465_000 | computation | Reference Data From Materials Project: {formula:LiCrBO3,spaceGroup:P-6,id:mp-769703} |
| RD_458151481081_000 | computation | Reference Data From Materials Project: {formula:SmCdAg2,spaceGroup:Fm-3m,id:mp-867853} |
| RD_458162508150_000 | computation | Reference Data From Materials Project: {formula:NbInSe2,spaceGroup:P-6m2,id:mp-20279} |
| RD_458166242565_000 | computation | PdY in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_458177118070_000 | computation | Reference Data From Materials Project: {formula:Sc7(CCl5)2,spaceGroup:C2/m,id:mp-29315} |
| RD_458206229413_000 | computation | Reference Data From Materials Project: {formula:Te2Xe(OF5)2,spaceGroup:P2_1/c,id:mp-557213} |
| RD_458245012786_000 | computation | Reference Data From Materials Project: {formula:Zr3Al3C5,spaceGroup:P6_3/mmc,id:mp-570156} |
| RD_458261117552_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_598449307306_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_598449307306_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_458297420069_000 | computation | Reference Data From Materials Project: {formula:ErSnRh,spaceGroup:P-62m,id:mp-31298} |
| RD_458303402207_000 | computation | Reference Data From Materials Project: {formula:MgZn,spaceGroup:P6_3/mmc,id:mp-583266} |
| RD_458311071078_000 | computation | Reference Data From Materials Project: {formula:Ni(NO3)2,spaceGroup:Pa3,id:mp-540844} |
| RD_458311106524_000 | computation | Reference Data From Materials Project: {formula:TlCrP2O7,spaceGroup:P2_1/c,id:mp-24921} |
| RD_458347275446_000 | computation | Reference Data From Materials Project: {formula:MgNi2,spaceGroup:P6_3/mmc,id:mp-2675} |
| RD_458347470216_000 | computation | Reference Data From Materials Project: {formula:Ta3Sb,spaceGroup:Pm-3n,id:mp-541} |
| RD_458357334976_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_458381622833_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1/c,id:mp-762585} |
| RD_458385143673_000 | computation | Reference Data From Materials Project: {formula:AsN2F7,spaceGroup:Cm,id:mp-685810} |
| RD_458401418460_000 | computation | Reference Data From Materials Project: {formula:Sb2Au,spaceGroup:Pa3,id:mp-738} |
| RD_458401520854_000 | computation | Reference Data From Materials Project: {formula:Sn2ClF3,spaceGroup:P2_13,id:mp-29252} |
| RD_458427375835_000 | computation | Reference Data From Materials Project: {formula:Al2RuPt,spaceGroup:Fm-3m,id:mp-867125} |
| RD_458439650651_000 | computation | Reference Data From Materials Project: {formula:Ag2PbO2,spaceGroup:C2/c,id:mp-20210} |
| RD_458439743075_000 | computation | Reference Data From Materials Project: {formula:Li2NbCr3O8,spaceGroup:R-3m,id:mp-774088} |
| RD_458446873039_000 | computation | Reference Data From Materials Project: {formula:Pr(P3Ru)4,spaceGroup:Im3,id:mp-4341} |
| RD_458472093064_000 | computation | Reference Data From Materials Project: {formula:HfHg3(SeCl3)2,spaceGroup:P2_1/c,id:mp-571445} |
| RD_458498998011_000 | computation | Reference Data From Materials Project: {formula:Yb2Ge2O7,spaceGroup:Fd-3m,id:mp-22127} |
| RD_458502407270_000 | computation | Reference Data From Materials Project: {formula:Sr2Hf7O16,spaceGroup:R-3,id:mp-757149} |
| RD_458556607732_000 | computation | Reference Data From Materials Project: {formula:GaH3NF3,spaceGroup:Cm2e,id:mp-643759} |
| RD_458567654371_000 | computation | Reference Data From Materials Project: {formula:Lu(NbCl3)6,spaceGroup:R-3,id:mp-29339} |
| RD_458605103819_000 | computation | Reference Data From Materials Project: {formula:Cs2NaBiF6,spaceGroup:Fm-3m,id:mp-560790} |
| RD_458607991338_000 | computation | Reference Data From Materials Project: {formula:La2Th5O13,spaceGroup:R3m,id:mp-756142} |
| RD_458618687703_000 | computation | Reference Data From Materials Project: {formula:LaCN2Cl,spaceGroup:P2_1/m,id:mp-567373} |
| RD_458658405022_000 | computation | Reference Data From Materials Project: {formula:CaPrZn2,spaceGroup:Fm-3m,id:mp-866015} |
| RD_458659095102_000 | computation | Reference Data From Materials Project: {formula:Cs3Cu2Cl5,spaceGroup:Pnma,id:mp-582024} |
| RD_458678320577_000 | computation | Reference Data From Materials Project: {formula:YbIr2,spaceGroup:Fd-3m,id:mp-1584} |
| RD_458706594896_000 | computation | Reference Data From Materials Project: {formula:YbPaRh2,spaceGroup:Fm-3m,id:mp-865836} |
| RD_458724061357_000 | computation | Reference Data From Materials Project: {formula:Yb3K6(PS4)5,spaceGroup:C2/c,id:mp-683975} |
| RD_458739022179_000 | computation | Reference Data From Materials Project: {formula:Li3Cu5O8,spaceGroup:R-3m,id:mp-771644} |
| RD_458750001036_000 | computation | Reference Data From Materials Project: {formula:Nb3Si,spaceGroup:P4_2/n,id:mp-17848} |
| RD_458757658564_000 | computation | Reference Data From Materials Project: {formula:NaTaCl6,spaceGroup:P2_1/c,id:mp-28179} |
| RD_458761117807_000 | computation | Reference Data From Materials Project: {formula:NaCaAlSi2O7,spaceGroup:P-42_1m,id:mp-686526} |
| RD_458769172518_000 | computation | Reference Data From Materials Project: {formula:Th(GePd)2,spaceGroup:I4/mmm,id:mp-4147} |
| RD_458777160724_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:Pnma,id:mp-776821} |
| RD_458796839220_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:P4_332,id:mp-774361} |
| RD_458799336482_000 | computation | Reference Data From Materials Project: {formula:Na2B4H8O11,spaceGroup:P2_1/c,id:mp-706655} |
| RD_458823344401_000 | computation | Reference Data From Materials Project: {formula:Eu2VO4,spaceGroup:I4/mmm,id:mp-25120} |
| RD_458828539567_000 | computation | AuCd in AFLOW crystal prototype AB3_hP24_185_c_ab2c (Cu3P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_458837310777_000 | computation | Reference Data From Materials Project: {formula:K5YO4,spaceGroup:Pbca,id:mp-769262} |
| RD_458857761561_000 | computation | Reference Data From Materials Project: {formula:Ce4MnSe6O,spaceGroup:P6_3mc,id:mp-583771} |
| RD_458864018261_000 | computation | Reference Data From Materials Project: {formula:CaGa2Cu3(RuO6)2,spaceGroup:Pn3,id:mp-720504} |
| RD_458870673708_000 | computation | NiPt in AFLOW crystal prototype AB_tP2_123_a_d (CuAu). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_458901456545_000 | computation | Reference Data From Materials Project: {formula:Al2Co3(SiO4)3,spaceGroup:Ia-3d,id:mp-19552} |
| RD_458908273186_000 | computation | Ne in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_458912994565_000 | computation | Reference Data From Materials Project: {formula:KBa2DyBi2O9,spaceGroup:P-3m1,id:mp-676664} |
| RD_458940417719_000 | computation | Reference Data From Materials Project: {formula:UGeIr,spaceGroup:Pmnb,id:mp-20226} |
| RD_458944076338_000 | computation | Reference Data From Materials Project: {formula:UAs,spaceGroup:Pm-3m,id:mp-21087} |
| RD_458944334742_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3(OF)4,spaceGroup:Pm,id:mp-782685} |
| RD_458965319752_000 | computation | Reference Data From Materials Project: {formula:Ba2YF7,spaceGroup:P2_1,id:mp-768350} |
| RD_458970555467_000 | computation | Reference Data From Materials Project: {formula:BeMo3,spaceGroup:Pm-3n,id:mp-11271} |
| RD_458976557056_000 | computation | Reference Data From Materials Project: {formula:PrGe2,spaceGroup:I4_1/amd,id:mp-11722} |
| RD_458983424011_000 | computation | Reference Data From Materials Project: {formula:Cr3B7ClO13,spaceGroup:P-42_1c,id:mp-653248} |
| RD_458983965584_000 | computation | Reference Data From Materials Project: {formula:Ni(IO3)2,spaceGroup:P2_1,id:mp-777007} |
| RD_458984006116_000 | computation | Reference Data From Materials Project: {formula:UI4,spaceGroup:C2/c,id:mp-655360} |