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_569607341900_000 | computation | Reference Data From Materials Project: {formula:Li7Bi2P7O24,spaceGroup:P2/c,id:mp-759424} |
| RD_569619802391_000 | computation | Reference Data From Materials Project: {formula:DyInPt,spaceGroup:P-62m,id:mp-22384} |
| RD_569620287217_000 | computation | OZn 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_569629119206_000 | computation | Reference Data From Materials Project: {formula:KLi4FeO5,spaceGroup:P-1,id:mp-771795} |
| RD_569661207683_000 | computation | Reference Data From Materials Project: {formula:KIn4,spaceGroup:I4/mmm,id:mp-22481} |
| RD_569663038120_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cm,id:mp-849498} |
| RD_569666900824_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-695816} |
| RD_569674187672_000 | computation | Reference Data From Materials Project: {formula:VRu,spaceGroup:Pm-3m,id:mp-1395} |
| RD_569683231123_000 | computation | Reference Data From Materials Project: {formula:Ta3Si,spaceGroup:P4_2/n,id:mp-568646} |
| RD_569684021555_000 | computation | Reference Data From Materials Project: {formula:CoGeTe,spaceGroup:Pbca,id:mp-3715} |
| RD_569689120444_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:P3m1,id:mp-22253} |
| RD_569712799248_000 | computation | Reference Data From Materials Project: {formula:HfGeB2,spaceGroup:F-43m,id:mp-631549} |
| RD_569736116516_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_569753347085_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_569780180570_000 | computation | Reference Data From Materials Project: {formula:Sr2LiNb3O10,spaceGroup:C2,id:mp-756854} |
| RD_569800529207_000 | computation | FNa 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_569801790846_000 | computation | Reference Data From Materials Project: {formula:CeFeO3,spaceGroup:Pm-3m,id:mp-865008} |
| RD_569802938440_000 | computation | Reference Data From Materials Project: {formula:KZnAs,spaceGroup:P6_3/mmc,id:mp-7421} |
| RD_569830632220_000 | computation | Reference Data From Materials Project: {formula:Li2Si3NiO8,spaceGroup:P4_332,id:mp-767953} |
| RD_569846072423_000 | computation | Reference Data From Materials Project: {formula:Yb(AlGe)2,spaceGroup:P-3m1,id:mp-4041} |
| RD_569880634244_000 | computation | Reference Data From Materials Project: {formula:K2MoP2O9,spaceGroup:C2/c,id:mp-558949} |
| RD_569887196153_000 | computation | Reference Data From Materials Project: {formula:HoZn2,spaceGroup:Imcm,id:mp-2041} |
| RD_569901514715_000 | computation | Reference Data From Materials Project: {formula:Rb4Zr6CCl18,spaceGroup:C2/m,id:mp-862605} |
| RD_569913026417_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:C2mm,id:mp-866894} |
| RD_569914021189_000 | computation | Reference Data From Materials Project: {formula:NaZn4H18SClO16,spaceGroup:P-3,id:mp-849796} |
| RD_569939159352_000 | computation | Reference Data From Materials Project: {formula:YCuO2,spaceGroup:P6_3/mmc,id:mp-2918} |
| RD_569942411607_000 | computation | Reference Data From Materials Project: {formula:NaMg4V3O12,spaceGroup:I-42d,id:mp-554029} |
| RD_569966034323_000 | computation | Reference Data From Materials Project: {formula:Dy5Pb3,spaceGroup:P6_3/mcm,id:mp-569760} |
| RD_569985528618_000 | computation | Reference Data From Materials Project: {formula:Ce3Sb3Au2,spaceGroup:P6_3/mmc,id:mp-569941} |
| RD_569998163543_000 | computation | Reference Data From Materials Project: {formula:ErTa7O19,spaceGroup:P-6c2,id:mp-773103} |
| RD_570006411314_000 | computation | Reference Data From Materials Project: {formula:NdGa3,spaceGroup:P6_3/mmc,id:mp-864621} |
| RD_570009393338_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe2Co3O16,spaceGroup:Cm,id:mp-775386} |
| RD_570032475354_000 | computation | Reference Data From Materials Project: {formula:LiTi8O13,spaceGroup:R-3,id:mp-755797} |
| RD_570040952913_000 | computation | Reference Data From Materials Project: {formula:YSiNi,spaceGroup:Pmnb,id:mp-20557} |
| RD_570042276212_000 | computation | Reference Data From Materials Project: {formula:ZrP2(HO3)2,spaceGroup:P-3,id:mp-643013} |
| RD_570044435893_000 | computation | Reference Data From Materials Project: {formula:Na5Ni9O16,spaceGroup:P2/m,id:mp-765602} |
| RD_570051254183_000 | computation | Reference Data From Materials Project: {formula:KNbSe2,spaceGroup:P6_3/mmc,id:mp-7940} |
| RD_570067069292_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:P1,id:mp-715517} |
| RD_570071119723_000 | computation | Reference Data From Materials Project: {formula:SeBr2,spaceGroup:P4_2/mnm,id:mp-861891} |
| RD_570080585836_000 | computation | Reference Data From Materials Project: {formula:Sb2O3,spaceGroup:Fd-3m,id:mp-1999} |
| RD_570101785157_000 | computation | Reference Data From Materials Project: {formula:Li3Bi(BO3)2,spaceGroup:P2_1/c,id:mp-768788} |
| RD_570105310547_000 | computation | Reference Data From Materials Project: {formula:ScReTc2,spaceGroup:Fm-3m,id:mp-862609} |
| RD_570150465050_000 | computation | Reference Data From Materials Project: {formula:SrTe,spaceGroup:Fm-3m,id:mp-1958} |
| RD_570155004216_000 | computation | Reference Data From Materials Project: {formula:Ca(BO2)2,spaceGroup:Pnaa,id:mp-8056} |
| RD_570166261183_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:P3_121,id:mp-553432} |
| RD_570166971134_000 | computation | Reference Data From Materials Project: {formula:MoAs2,spaceGroup:C2/m,id:mp-1337} |
| RD_570169907634_000 | computation | Reference Data From Materials Project: {formula:TiFe,spaceGroup:Pm-3m,id:mp-305} |
| RD_570172942646_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:P2_1/c,id:mp-769683} |
| RD_570176277516_000 | computation | Reference Data From Materials Project: {formula:U2FeS5,spaceGroup:C2/c,id:mp-21037} |
| RD_570179802474_000 | computation | Reference Data From Materials Project: {formula:H14C4NF3,spaceGroup:Pbca,id:mp-601774} |
| RD_570197509811_000 | computation | Reference Data From Materials Project: {formula:InP2H9(NO4)2,spaceGroup:Cc,id:mp-773646} |
| RD_570214382426_000 | computation | Reference Data From Materials Project: {formula:Li7V7(P4O17)2,spaceGroup:P2_1/c,id:mp-773945} |
| RD_570224434840_000 | computation | Reference Data From Materials Project: {formula:NdSi2,spaceGroup:I4_1/amd,id:mp-884} |
| RD_570253318882_000 | computation | Reference Data From Materials Project: {formula:MnCoO4,spaceGroup:Imma,id:mp-766792} |
| RD_570257744669_000 | computation | Reference Data From Materials Project: {formula:Rb2PdI6,spaceGroup:Fm-3m,id:mp-628606} |
| RD_570261367938_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Mn3Co3O16,spaceGroup:P1,id:mp-868601} |
| RD_570270169158_000 | computation | Reference Data From Materials Project: {formula:Lu(SiPt)2,spaceGroup:I4/mmm,id:mp-7109} |
| RD_570275687748_000 | computation | Reference Data From Materials Project: {formula:SnMo3,spaceGroup:Pm-3n,id:mp-30788} |
| RD_570277292427_000 | computation | Reference Data From Materials Project: {formula:Ba2LaC3O9F,spaceGroup:P2_1/m,id:mp-18111} |
| RD_570296069929_000 | computation | Reference Data From Materials Project: {formula:Li2V(CO3)2,spaceGroup:C2,id:mp-765104} |
| RD_570300866707_000 | computation | Reference Data From Materials Project: {formula:MnNi(PO4)2,spaceGroup:R3,id:mp-772336} |
| RD_570304864128_000 | computation | Reference Data From Materials Project: {formula:LiTmPd2,spaceGroup:Fm-3m,id:mp-867364} |
| RD_570330909040_000 | computation | Reference Data From Materials Project: {formula:Hf(MoO4)2,spaceGroup:P-31c,id:mp-687090} |
| RD_570331225266_000 | computation | Reference Data From Materials Project: {formula:Na6MnTe4,spaceGroup:P6_3mc,id:mp-14782} |
| RD_570354979377_000 | computation | Reference Data From Materials Project: {formula:Mg3As2,spaceGroup:Pn-3m,id:mp-7844} |
| RD_570375059450_000 | computation | Reference Data From Materials Project: {formula:Tl4Ni7(PO4)6,spaceGroup:Cm,id:mp-569079} |
| RD_570377304763_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:Pmcn,id:mp-753508} |
| RD_570379746804_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:R-3m,id:mp-868610} |
| RD_570392813446_000 | computation | Reference Data From Materials Project: {formula:CoB,spaceGroup:Pmcn,id:mp-20857} |
| RD_570407910662_000 | computation | Reference Data From Materials Project: {formula:LiGaCu2,spaceGroup:Fm-3m,id:mp-861901} |
| RD_570416347892_000 | computation | Reference Data From Materials Project: {formula:Tm2Zr2O7,spaceGroup:Fd-3m,id:mp-753905} |
| RD_570431437799_000 | computation | Reference Data From Materials Project: {formula:Pu2HgSb,spaceGroup:Fm-3m,id:mp-867325} |
| RD_570454062065_000 | computation | Reference Data From Materials Project: {formula:Li2VCoO4,spaceGroup:P-1,id:mp-770971} |
| RD_570493791052_000 | computation | Reference Data From Materials Project: {formula:Ta2PdSe6,spaceGroup:C2/m,id:mp-8436} |
| RD_570497037857_000 | computation | NbNi in AFLOW crystal prototype AB2_cF24_227_a_d (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_570505534234_000 | computation | Reference Data From Materials Project: {formula:LiReO4,spaceGroup:P-1,id:mp-540946} |
| RD_570507784499_000 | computation | Reference Data From Materials Project: {formula:SrV6O11,spaceGroup:P6_3/mmc,id:mp-566949} |
| RD_570525144388_000 | computation | Reference Data From Materials Project: {formula:BaZnGeO4,spaceGroup:P6_3,id:mp-757722} |
| RD_570530985232_000 | computation | Reference Data From Materials Project: {formula:LaSiNO2,spaceGroup:P6_3/mcm,id:mp-18559} |
| RD_570541756530_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:P2/m,id:mp-560321} |
| RD_570564205045_000 | computation | Reference Data From Materials Project: {formula:H8C3O2,spaceGroup:P2_1/c,id:mp-555128} |
| RD_570566688405_000 | computation | Reference Data From Materials Project: {formula:CsMnBr3,spaceGroup:P6_3/mmc,id:mp-23048} |
| RD_570576034469_000 | computation | Reference Data From Materials Project: {formula:V3SiNi2,spaceGroup:Fd-3m,id:mp-504625} |
| RD_570583870847_000 | computation | Reference Data From Materials Project: {formula:Sn3WO6,spaceGroup:C2/c,id:mp-566092} |
| RD_570589569887_000 | computation | Reference Data From Materials Project: {formula:AgIO4,spaceGroup:I4_1/a,id:mp-30037} |
| RD_570640234691_000 | computation | Reference Data From Materials Project: {formula:Cs2SeCl6,spaceGroup:Fm-3m,id:mp-27830} |
| RD_570666331549_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:Pmcm,id:mp-105} |
| RD_570671016774_000 | computation | Reference Data From Materials Project: {formula:CsTmZnSe3,spaceGroup:Cmcm,id:mp-505713} |
| RD_570675179298_000 | computation | Reference Data From Materials Project: {formula:LiSiPd2,spaceGroup:Fm-3m,id:mp-864997} |
| RD_570712414858_000 | computation | Reference Data From Materials Project: {formula:Na2MgH4(SO4)2,spaceGroup:P-1,id:mp-722860} |
| RD_570723644843_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:R-3m,id:mp-130} |
| RD_570731856211_000 | computation | Reference Data From Materials Project: {formula:Rb2CoSe2,spaceGroup:Imcb,id:mp-8769} |
| RD_570732511572_000 | computation | Reference Data From Materials Project: {formula:Na2CrCl4,spaceGroup:P2_1/c,id:mp-28716} |
| RD_570743900116_000 | computation | Reference Data From Materials Project: {formula:MnNi2Sb,spaceGroup:Fm-3m,id:mp-5124} |
| RD_570750527963_000 | computation | Reference Data From Materials Project: {formula:Ba21(Cd2Sb9)2,spaceGroup:Ccme,id:mp-684034} |
| RD_570755781097_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_570766681786_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2(SO4)3,spaceGroup:C2/c,id:mp-770383} |
| RD_570801261350_000 | computation | Reference Data From Materials Project: {formula:Rb2SnSe3,spaceGroup:P-1,id:mp-9145} |
| RD_570807479376_000 | computation | Reference Data From Materials Project: {formula:Ni(AuF4)2,spaceGroup:P2_1/c,id:mp-616127} |
| RD_570831571206_000 | computation | Reference Data From Materials Project: {formula:Gd3Ti2MnSi3,spaceGroup:P6_3/mcm,id:mp-569019} |
| RD_570845672884_000 | computation | Reference Data From Materials Project: {formula:Ca3TiBe2Si2(As3O10)2,spaceGroup:P-3c1,id:mp-558370} |
| RD_570845741399_000 | computation | Reference Data From Materials Project: {formula:NaCeAu2,spaceGroup:Fm-3m,id:mp-865080} |
| RD_570876647249_000 | computation | Reference Data From Materials Project: {formula:BaCr4S7,spaceGroup:P2_1/c,id:mp-557882} |
| RD_570888878009_000 | computation | Reference Data From Materials Project: {formula:Ti2Sb2O7,spaceGroup:P2_1,id:mp-771652} |
| RD_570889449818_000 | computation | HN in AFLOW crystal prototype A3B_cP16_198_b_a (Ammonia). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_570891799842_000 | computation | Reference Data From Materials Project: {formula:Gd2Zn17,spaceGroup:R-3m,id:mp-542437} |
| RD_570893230167_000 | computation | Reference Data From Materials Project: {formula:SiF4,spaceGroup:I-43m,id:mp-1818} |
| RD_570895076705_000 | computation | Reference Data From Materials Project: {formula:Ca9La5Br33,spaceGroup:P-1,id:mp-782009} |
| RD_570913450125_000 | computation | Reference Data From Materials Project: {formula:MnNiAs,spaceGroup:F-43m,id:mp-510613} |
| RD_570917666294_000 | computation | Reference Data From Materials Project: {formula:Nd2WC2,spaceGroup:P4_2/mnm,id:mp-569275} |
| RD_570918061334_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2P5O18,spaceGroup:P-1,id:mp-31713} |
| RD_570945500683_000 | computation | Reference Data From Materials Project: {formula:CuSe3I,spaceGroup:R-3m,id:mp-29450} |
| RD_570991599781_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3803} |
| RD_570993749473_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pc,id:mp-761469} |
| RD_570999386294_000 | computation | Reference Data From Materials Project: {formula:Na2LiAlH6,spaceGroup:Fm-3m,id:mp-644092} |
| RD_571007363852_000 | computation | Reference Data From Materials Project: {formula:MnSn(PO4)2,spaceGroup:P2_1/m,id:mp-775753} |
| RD_571011258158_000 | computation | Reference Data From Materials Project: {formula:YbRh,spaceGroup:Pm-3m,id:mp-567089} |
| RD_571012315262_000 | computation | ClRb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_571037828256_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_123843195905_000 and ClusterEnergyAndForces_7atom_Si__TE_123843195905_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_571044892165_000 | computation | Reference Data From Materials Project: {formula:Si2N2O,spaceGroup:P-3m1,id:mp-2948} |
| RD_571051925981_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe3(CuO8)2,spaceGroup:Cm,id:mp-767314} |
| RD_571054893413_000 | computation | Reference Data From Materials Project: {formula:Si2H2O3,spaceGroup:P1,id:mp-627123} |
| RD_571073404995_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_571078375612_000 | computation | Reference Data From Materials Project: {formula:Y3TlC,spaceGroup:Pm-3m,id:mp-9960} |
| RD_571088535693_000 | computation | Reference Data From Materials Project: {formula:Ce2Ni12P7,spaceGroup:P-6,id:mp-569521} |
| RD_571098214018_000 | computation | Reference Data From Materials Project: {formula:LiGePCO7,spaceGroup:P2_1,id:mp-768164} |
| RD_571108211346_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P-1,id:mp-776937} |
| RD_571125588904_000 | computation | Reference Data From Materials Project: {formula:Ba3V4PbO14,spaceGroup:P-1,id:mp-566043} |
| RD_571132892418_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3FeO8,spaceGroup:R3m,id:mp-770018} |
| RD_571150879027_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2O5,spaceGroup:Pnna,id:mp-780428} |
| RD_571187546051_000 | computation | Reference Data From Materials Project: {formula:CaMgNi4,spaceGroup:F-43m,id:mp-13434} |
| RD_571188193422_000 | computation | Reference Data From Materials Project: {formula:Y3Co2,spaceGroup:Pmnn,id:mp-616512} |
| RD_571189525455_000 | computation | Reference Data From Materials Project: {formula:Sr2VO4,spaceGroup:Pc2_1n,id:mp-554926} |
| RD_571189779970_000 | computation | Reference Data From Materials Project: {formula:PrCdAg2,spaceGroup:Fm-3m,id:mp-862760} |
| RD_571204758961_000 | computation | Reference Data From Materials Project: {formula:Sc2AlC,spaceGroup:P6_3/mmc,id:mp-13070} |
| RD_571206479128_000 | computation | Reference Data From Materials Project: {formula:Nd13Cd58,spaceGroup:P6_3/mmc,id:mp-581958} |
| RD_571224663335_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:C2/m,id:mp-850875} |
| RD_571243103285_000 | computation | Reference Data From Materials Project: {formula:Ba3Te2O9,spaceGroup:P6_3/mmc,id:mp-17009} |
| RD_571255972341_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_571259269040_000 | computation | Reference Data From Materials Project: {formula:Fe3P2H6O11,spaceGroup:Pbna,id:mp-744926} |
| RD_571266894663_000 | computation | Reference Data From Materials Project: {formula:Tb(BO2)3,spaceGroup:Pbna,id:mp-559434} |
| RD_571271957544_000 | computation | Reference Data From Materials Project: {formula:BaTm2CoO5,spaceGroup:Pmcn,id:mp-541418} |
| RD_571305660045_000 | computation | Reference Data From Materials Project: {formula:KLi3PbO4,spaceGroup:P-1,id:mp-559106} |
| RD_571308924243_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si8O19,spaceGroup:C2,id:mp-765416} |
| RD_571328639802_000 | computation | Reference Data From Materials Project: {formula:Li4CuNi3(PO4)4,spaceGroup:Pm,id:mp-767664} |
| RD_571329317656_000 | computation | Reference Data From Materials Project: {formula:EuHg2,spaceGroup:P6/mmm,id:mp-20719} |
| RD_571332675000_000 | computation | Reference Data From Materials Project: {formula:NaBr,spaceGroup:Fm-3m,id:mp-22916} |
| RD_571359024472_000 | computation | Reference Data From Materials Project: {formula:HfCr2,spaceGroup:Fd-3m,id:mp-819} |
| RD_571368874090_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:Pm-3m,id:mp-3136} |
| RD_571403484137_000 | computation | Reference Data From Materials Project: {formula:CaSiPt,spaceGroup:P2_13,id:mp-4478} |
| RD_571406770535_000 | computation | Reference Data From Materials Project: {formula:LiFeP2HO7,spaceGroup:P-1,id:mp-781683} |
| RD_571408677752_000 | computation | Reference Data From Materials Project: {formula:DyCu,spaceGroup:Pm-3m,id:mp-2334} |
| RD_571415843881_000 | computation | Reference Data From Materials Project: {formula:Na2NiO3,spaceGroup:C2/c,id:mp-777434} |
| RD_571422195868_000 | computation | Reference Data From Materials Project: {formula:Sn2H2SO5F2,spaceGroup:P2_1/c,id:mp-696993} |
| RD_571422700404_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Pmnb,id:mp-540007} |
| RD_571430914167_000 | computation | Reference Data From Materials Project: {formula:Mn2GaCo,spaceGroup:F-43m,id:mp-20160} |
| RD_571436046726_000 | computation | Reference Data From Materials Project: {formula:KP,spaceGroup:P2_12_12_1,id:mp-7441} |
| RD_571468601987_000 | computation | Reference Data From Materials Project: {formula:Rb5HfFe(MoO4)6,spaceGroup:P6_3,id:mp-647350} |
| RD_571475504360_000 | computation | Reference Data From Materials Project: {formula:Cs2HfI6,spaceGroup:Fm-3m,id:mp-29398} |
| RD_571480843804_000 | computation | Reference Data From Materials Project: {formula:ZrCu5,spaceGroup:F-43m,id:mp-30603} |
| RD_571485268755_000 | computation | Reference Data From Materials Project: {formula:Rb2YGa(SiO3)4,spaceGroup:C2/c,id:mp-555230} |
| RD_571525845684_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_571532393450_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-779778} |
| RD_571568496544_000 | computation | Reference Data From Materials Project: {formula:Fe7S8,spaceGroup:P2_1,id:mp-850411} |
| RD_571584152973_000 | computation | Reference Data From Materials Project: {formula:Cs2TaAgS4,spaceGroup:Fddd,id:mp-15218} |
| RD_571589024490_000 | computation | Reference Data From Materials Project: {formula:Ba2LiSi3,spaceGroup:Fddd,id:mp-15521} |
| RD_571605502286_000 | computation | Reference Data From Materials Project: {formula:Li2CoO3,spaceGroup:P4_2/mnm,id:mp-763189} |
| RD_571610590129_000 | computation | Reference Data From Materials Project: {formula:CeBRh3,spaceGroup:Pm-3m,id:mp-510376} |
| RD_571620446841_000 | computation | Reference Data From Materials Project: {formula:Mg3V2(SiO4)3,spaceGroup:Ia-3d,id:mp-19573} |
| RD_571623132727_000 | computation | Reference Data From Materials Project: {formula:LiCuF4,spaceGroup:Cm,id:mp-867741} |
| RD_571625748757_000 | computation | Reference Data From Materials Project: {formula:Li3TiMn2O6,spaceGroup:C2/m,id:mp-762163} |
| RD_571635261537_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P1,id:mp-763023} |
| RD_571666537728_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I2_12_12_1,id:mp-639506} |
| RD_571676829728_000 | computation | Reference Data From Materials Project: {formula:In2O3,spaceGroup:Ia3,id:mp-22598} |
| RD_571686497009_000 | computation | Reference Data From Materials Project: {formula:FeI2,spaceGroup:P-3m1,id:mp-571122} |
| RD_571695060794_000 | computation | Reference Data From Materials Project: {formula:Ba2ZrS4,spaceGroup:I4/mmm,id:mp-3813} |
| RD_571717119648_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P-1,id:mp-776723} |
| RD_571727853670_000 | computation | Reference Data From Materials Project: {formula:Li6Ti3V(PO4)6,spaceGroup:P1,id:mp-763666} |
| RD_571742856475_000 | computation | Reference Data From Materials Project: {formula:Li8Ni(O2F)2,spaceGroup:P-1,id:mp-765862} |
| RD_571750186864_000 | computation | Reference Data From Materials Project: {formula:PaCdAu2,spaceGroup:Fm-3m,id:mp-861973} |
| RD_571759907880_000 | computation | Reference Data From Materials Project: {formula:RbLiF2,spaceGroup:C2/c,id:mp-7593} |
| RD_571772306416_000 | computation | Reference Data From Materials Project: {formula:NdO,spaceGroup:Fm-3m,id:mp-754545} |
| RD_571772932979_000 | computation | Reference Data From Materials Project: {formula:Er3(SiCu)4,spaceGroup:Immm,id:mp-5454} |
| RD_571776311842_000 | computation | Reference Data From Materials Project: {formula:LiV4OF11,spaceGroup:P-1,id:mp-780771} |
| RD_571789630688_000 | computation | Reference Data From Materials Project: {formula:Ti4(Ni5O8)3,spaceGroup:P-3m1,id:mp-767548} |
| RD_571805909166_000 | computation | Reference Data From Materials Project: {formula:KNa3WO5,spaceGroup:C2/m,id:mp-566869} |
| RD_571813385217_000 | computation | Reference Data From Materials Project: {formula:Tl3AsO4,spaceGroup:P6_3,id:mp-15573} |
| RD_571814765956_000 | computation | Reference Data From Materials Project: {formula:KBaSn,spaceGroup:F-43m,id:mp-962073} |
| RD_571827977251_000 | computation | Reference Data From Materials Project: {formula:ScAgO3,spaceGroup:Cmmm,id:mp-776150} |
| RD_571856530978_000 | computation | Reference Data From Materials Project: {formula:La3(ReO5)2,spaceGroup:C2/m,id:mp-29326} |
| RD_571858136253_000 | computation | Reference Data From Materials Project: {formula:LiFe2O2F3,spaceGroup:C2/m,id:mp-850915} |
| RD_571873342350_000 | computation | ILi 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_571884167842_000 | computation | Reference Data From Materials Project: {formula:Dy2Co17,spaceGroup:P6_3/mmc,id:mp-569638} |
| RD_571884855403_000 | computation | Reference Data From Materials Project: {formula:Na2CrPCO7,spaceGroup:P2_1/m,id:mp-769616} |
| RD_571934448214_000 | computation | Reference Data From Materials Project: {formula:La12Cu10O31,spaceGroup:C2,id:mp-675164} |
| RD_571939355930_000 | computation | Reference Data From Materials Project: {formula:Yb14MnSb11,spaceGroup:I4_1/acd,id:mp-568088} |
| RD_571940689759_000 | computation | Reference Data From Materials Project: {formula:Li9Mn3P8O29,spaceGroup:C2/c,id:mp-504176} |
| RD_571943097490_000 | computation | Reference Data From Materials Project: {formula:LiV(SiO3)2,spaceGroup:Pbca,id:mp-766728} |
| RD_571954766518_000 | computation | Reference Data From Materials Project: {formula:Sr10Sm6Al6Si30N54O7,spaceGroup:F2mm,id:mp-560093} |
| RD_571962965618_000 | computation | Reference Data From Materials Project: {formula:Li4Ni7(OF7)2,spaceGroup:C2/m,id:mp-868357} |
| RD_571969769146_000 | computation | Reference Data From Materials Project: {formula:La39Se56,spaceGroup:P1,id:mp-684726} |
| RD_571981954480_000 | computation | Br in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_572003647255_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Fe(BO3)6,spaceGroup:Pm,id:mp-774303} |
| RD_572014739607_000 | computation | Reference Data From Materials Project: {formula:P2IrClF6,spaceGroup:P2_1/c,id:mp-559182} |
| RD_572015109727_000 | computation | Reference Data From Materials Project: {formula:DyZn3,spaceGroup:Pmnb,id:mp-30626} |
| RD_572031785439_000 | computation | Reference Data From Materials Project: {formula:Tl9BiSe6,spaceGroup:I4/m,id:mp-675989} |
| RD_572055047300_000 | computation | Reference Data From Materials Project: {formula:NaH5CO4,spaceGroup:Cmce,id:mp-708984} |
| RD_572070780522_000 | computation | Reference Data From Materials Project: {formula:Yb5Sb3,spaceGroup:Pcmn,id:mp-16826} |
| RD_572075132046_000 | computation | Reference Data From Materials Project: {formula:CaCeC2O6F,spaceGroup:C2/c,id:mp-662583} |
| RD_572113630407_000 | computation | Reference Data From Materials Project: {formula:Hf3(Bi5Cl9)2,spaceGroup:P6_3,id:mp-530409} |
| RD_572133067546_000 | computation | Reference Data From Materials Project: {formula:Cu3Au,spaceGroup:Pm-3m,id:mp-2258} |
| RD_572161663492_000 | computation | Reference Data From Materials Project: {formula:Hg2Os2O7,spaceGroup:Fd-3m,id:mp-22089} |
| RD_572170047484_000 | computation | Reference Data From Materials Project: {formula:KBa4Bi3O,spaceGroup:I4/mcm,id:mp-23571} |
| RD_572194328431_000 | computation | Reference Data From Materials Project: {formula:GaBH6,spaceGroup:C2/c,id:mp-30150} |
| RD_572217766400_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:Pc,id:mp-767795} |
| RD_572218020619_000 | computation | Reference Data From Materials Project: {formula:NdBO3,spaceGroup:P-1,id:mp-13514} |
| RD_572245033338_000 | computation | Reference Data From Materials Project: {formula:LiVO3,spaceGroup:C2/c,id:mp-19373} |
| RD_572258762826_000 | computation | Reference Data From Materials Project: {formula:MgRh,spaceGroup:Pm-3m,id:mp-1172} |
| RD_572262358642_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Sc2F12,spaceGroup:Ia-3d,id:mp-14023} |
| RD_572278467923_000 | computation | Reference Data From Materials Project: {formula:ZrAg,spaceGroup:P4/nmm,id:mp-11239} |
| RD_572285450763_000 | computation | Reference Data From Materials Project: {formula:SiCu(HO2)2,spaceGroup:R-3,id:mp-23731} |
| RD_572285545326_000 | computation | Reference Data From Materials Project: {formula:PH2NO2,spaceGroup:Cmme,id:mp-696678} |
| RD_572292304689_000 | computation | Reference Data From Materials Project: {formula:U(PO3)4,spaceGroup:Cm,id:mp-27615} |
| RD_572294948000_000 | computation | Reference Data From Materials Project: {formula:Pr3In,spaceGroup:Pm-3m,id:mp-19764} |
| RD_572303214542_000 | computation | Reference Data From Materials Project: {formula:LiMn(SiO3)2,spaceGroup:P1,id:mp-761439} |
| RD_572337564792_000 | computation | Reference Data From Materials Project: {formula:Rb2MnV2(ClO3)2,spaceGroup:P1,id:mp-699008} |
| RD_572340033533_000 | computation | Reference Data From Materials Project: {formula:Cr8O21,spaceGroup:P-1,id:mp-716066} |
| RD_572340117245_000 | computation | Reference Data From Materials Project: {formula:Na3ErV2O8,spaceGroup:P2_1/c,id:mp-568015} |
| RD_572347163755_000 | computation | Reference Data From Materials Project: {formula:DyInO3,spaceGroup:P6_3cm,id:mp-768149} |
| RD_572357997123_000 | computation | Reference Data From Materials Project: {formula:HfScIr2,spaceGroup:Fm-3m,id:mp-865000} |
| RD_572373868311_000 | computation | Reference Data From Materials Project: {formula:PrInAu,spaceGroup:P-62m,id:mp-621132} |
| RD_572374780582_000 | computation | Reference Data From Materials Project: {formula:Tb2Fe3Si5,spaceGroup:P4/mnc,id:mp-22468} |
| RD_572376440199_000 | computation | Reference Data From Materials Project: {formula:KZnSb,spaceGroup:P6_3/mmc,id:mp-7438} |
| RD_572382013908_000 | computation | Reference Data From Materials Project: {formula:LiTePO5,spaceGroup:Pnma,id:mp-782065} |
| RD_572383310255_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-850907} |
| RD_572424520603_000 | computation | Reference Data From Materials Project: {formula:Na7Ni17O24,spaceGroup:P-1,id:mp-764377} |
| RD_572453241911_000 | computation | Reference Data From Materials Project: {formula:LaMo2O5,spaceGroup:P6_3mc,id:mp-579163} |
| RD_572469660405_000 | computation | Sr 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_572478705156_000 | computation | Reference Data From Materials Project: {formula:RbNi2F6,spaceGroup:Fd-3m,id:mp-556497} |
| RD_572502423777_000 | computation | Reference Data From Materials Project: {formula:Li4Sb2H6O3F10,spaceGroup:P2_1/m,id:mp-769122} |
| RD_572504670304_000 | computation | BN 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_572507386056_000 | computation | Reference Data From Materials Project: {formula:Er4Mo4O11,spaceGroup:Pmcb,id:mp-554296} |
| RD_572551919216_000 | computation | Reference Data From Materials Project: {formula:Li6MnAlO6,spaceGroup:C2/c,id:mp-770706} |
| RD_572571310427_000 | computation | Reference Data From Materials Project: {formula:KCoO2,spaceGroup:I-4,id:mp-557137} |
| RD_572574450628_000 | computation | Reference Data From Materials Project: {formula:TiNiO3,spaceGroup:R3c,id:mp-853130} |
| RD_572579331063_000 | computation | Reference Data From Materials Project: {formula:K4Li3Nb18P12(WO42)2,spaceGroup:Pm,id:mp-849406} |
| RD_572593931051_000 | computation | FeP in AFLOW crystal prototype AB2_oP6_58_a_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_572599315251_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CoO8,spaceGroup:P2_13,id:mp-761957} |
| RD_572604439155_000 | computation | Intrinsic stacking fault energy (gamma_isf) fcc Au at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_572625816467_000 | computation | Reference Data From Materials Project: {formula:CaAlSiHO5,spaceGroup:P2_12_12_1,id:mp-24402} |
| RD_572655169325_000 | computation | Reference Data From Materials Project: {formula:Cr3H8(NO5)2,spaceGroup:Pcab,id:mp-602511} |
| RD_572659126408_000 | computation | Reference Data From Materials Project: {formula:TmMnO3,spaceGroup:P6_3cm,id:mp-566643} |
| RD_572673554017_000 | computation | Reference Data From Materials Project: {formula:Na2Ca(SO4)2,spaceGroup:C2/c,id:mp-6397} |
| RD_572676320162_000 | computation | Reference Data From Materials Project: {formula:NaTiO2,spaceGroup:Fd-3m,id:mp-761087} |
| RD_572678671113_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(OF3)3,spaceGroup:P1,id:mp-777493} |
| RD_572696751627_000 | computation | Reference Data From Materials Project: {formula:KBaNbS4,spaceGroup:Pmnb,id:mp-16780} |
| RD_572700346742_000 | computation | Reference Data From Materials Project: {formula:Ga2RuIr,spaceGroup:Fm-3m,id:mp-866041} |
| RD_572700398884_000 | computation | Reference Data From Materials Project: {formula:Sr10Mn5Zn9(AsO)10,spaceGroup:P1,id:mp-698622} |
| RD_572703048174_000 | computation | Reference Data From Materials Project: {formula:RbCrF6,spaceGroup:R-3,id:mp-554311} |
| RD_572704796143_000 | computation | Reference Data From Materials Project: {formula:Yb2TiO5,spaceGroup:Cc,id:mp-753108} |
| RD_572725180124_000 | computation | Reference Data From Materials Project: {formula:Sr17(Li2Hg3)3,spaceGroup:Im-3m,id:mp-866669} |
| RD_572733233172_000 | computation | Reference Data From Materials Project: {formula:FePH5CO8,spaceGroup:P2_1/c,id:mp-656859} |
| RD_572738160751_000 | computation | Reference Data From Materials Project: {formula:DyCdHg2,spaceGroup:Fm-3m,id:mp-864884} |
| RD_572752539456_000 | computation | Reference Data From Materials Project: {formula:NaNi2P3O10,spaceGroup:P2_1/m,id:mp-764091} |
| RD_572761465808_000 | computation | Reference Data From Materials Project: {formula:Hf2ReOs,spaceGroup:Fm-3m,id:mp-864927} |
| RD_572772588653_000 | computation | Reference Data From Materials Project: {formula:ZrAs2,spaceGroup:Pmnb,id:mp-27606} |
| RD_572783637651_000 | computation | Reference Data From Materials Project: {formula:Na3B20,spaceGroup:Cmmm,id:mp-262} |
| RD_572807984835_000 | computation | Reference Data From Materials Project: {formula:Ba8Ce3(SbO6)4,spaceGroup:I4/mmm,id:mp-561045} |
| RD_572818382689_000 | computation | Reference Data From Materials Project: {formula:PuRu,spaceGroup:Pm-3m,id:mp-11555} |
| RD_572819407976_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmmn,id:mp-600022} |
| RD_572839520582_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:P31c,id:mp-540444} |
| RD_572842308164_000 | computation | Reference Data From Materials Project: {formula:CaTe,spaceGroup:Pm-3m,id:mp-10684} |
| RD_572861027632_000 | computation | Reference Data From Materials Project: {formula:LiMn4O8,spaceGroup:C2/m,id:mp-762406} |
| RD_572865496907_000 | computation | Reference Data From Materials Project: {formula:Nb3I8,spaceGroup:R-3m,id:mp-27772} |
| RD_572904936095_000 | computation | HgTe in AFLOW crystal prototype AB_hP6_154_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_572928643776_000 | computation | Reference Data From Materials Project: {formula:Li5(NiN)3,spaceGroup:P-62m,id:mp-7080} |
| RD_572938354957_000 | computation | Reference Data From Materials Project: {formula:Ca2Ti6N2O11,spaceGroup:Cm,id:mp-755206} |
| RD_572952649004_000 | computation | Reference Data From Materials Project: {formula:K2Cr4O13,spaceGroup:Pc,id:mp-558086} |
| RD_572954405110_000 | computation | Reference Data From Materials Project: {formula:LiCa2Ir,spaceGroup:Fm-3m,id:mp-867222} |
| RD_572991854010_000 | computation | Reference Data From Materials Project: {formula:Eu(SiAu)2,spaceGroup:I4/mmm,id:mp-21229} |
| RD_573001575389_000 | computation | Reference Data From Materials Project: {formula:EuAgO2,spaceGroup:P6_3/mmc,id:mp-756690} |
| RD_573008019171_000 | computation | Reference Data From Materials Project: {formula:Ca2AgSn,spaceGroup:Fm-3m,id:mp-867751} |
| RD_573020380539_000 | computation | Reference Data From Materials Project: {formula:KSm2Sb3Se8,spaceGroup:Pmnb,id:mp-567322} |
| RD_573030166837_000 | computation | Reference Data From Materials Project: {formula:NaZn13,spaceGroup:Fm-3c,id:mp-950} |
| RD_573051980716_000 | computation | Reference Data From Materials Project: {formula:Ba6NaCu3Te14,spaceGroup:P6_3/mcm,id:mp-569168} |
| RD_573058645556_000 | computation | Reference Data From Materials Project: {formula:LiMg2Ga,spaceGroup:Fm-3m,id:mp-30648} |
| RD_573061559845_000 | computation | Reference Data From Materials Project: {formula:BaY3F11,spaceGroup:Pbmm,id:mp-778080} |
| RD_573074967978_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3(CoO4)3,spaceGroup:P-1,id:mp-763109} |
| RD_573131085945_000 | computation | Reference Data From Materials Project: {formula:K2SnTe3,spaceGroup:Cmce,id:mp-29835} |
| RD_573139682919_000 | computation | Reference Data From Materials Project: {formula:Na2Te2H4O7,spaceGroup:P-1,id:mp-720921} |
| RD_573152548874_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_573166892744_000 | computation | Reference Data From Materials Project: {formula:Hg3AsBrO4,spaceGroup:P2_13,id:mp-558945} |
| RD_573167109517_000 | computation | Reference Data From Materials Project: {formula:Ba2TiO4,spaceGroup:P2_1/c,id:mp-3397} |
| RD_573167293621_000 | computation | Reference Data From Materials Project: {formula:Al3(Ni10B3)2,spaceGroup:Fm-3m,id:mp-505472} |
| RD_573169298325_000 | computation | Reference Data From Materials Project: {formula:Er(Al10Cr)2,spaceGroup:Fd-3m,id:mp-680636} |
| RD_573172501679_000 | computation | Reference Data From Materials Project: {formula:Y2Bi2O7,spaceGroup:C2/m,id:mp-753691} |
| RD_573188483194_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:Cmmm,id:mp-764898} |
| RD_573192729444_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe3O8,spaceGroup:P6_3mc,id:mp-765758} |
| RD_573194800457_000 | computation | Reference Data From Materials Project: {formula:In6Ga2PtO8,spaceGroup:Fm-3m,id:mp-21084} |
| RD_573199959467_000 | computation | Reference Data From Materials Project: {formula:InFe2CuSe4,spaceGroup:I-42m,id:mp-22611} |
| RD_573205607375_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2Cl9,spaceGroup:P321,id:mp-567196} |
| RD_573217530706_000 | computation | Reference Data From Materials Project: {formula:Pr2CdS4,spaceGroup:I-42d,id:mp-36912} |
| RD_573227450737_000 | computation | Reference Data From Materials Project: {formula:ErSi3Rh5,spaceGroup:P6_3/m,id:mp-15307} |
| RD_573267319764_000 | computation | Reference Data From Materials Project: {formula:Pd34Se11,spaceGroup:P2_1/c,id:mp-568593} |
| RD_573290833107_000 | computation | Reference Data From Materials Project: {formula:BaPaO3,spaceGroup:Pm-3m,id:mp-8557} |
| RD_573300392043_000 | computation | Reference Data From Materials Project: {formula:LiSn2(SO4)3,spaceGroup:R-3c,id:mp-768785} |
| RD_573317308545_000 | computation | Reference Data From Materials Project: {formula:Li2MnF4,spaceGroup:P2_1/c,id:mp-777864} |
| RD_573329196728_000 | computation | Reference Data From Materials Project: {formula:Rb4P21I,spaceGroup:Cmcm,id:mp-31279} |
| RD_573335805934_000 | computation | Reference Data From Materials Project: {formula:SrLiN,spaceGroup:P4_2/mmc,id:mp-29754} |
| RD_573338263604_000 | computation | Reference Data From Materials Project: {formula:UNi4Sn,spaceGroup:F-43m,id:mp-22197} |
| RD_573348125833_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_573366455949_000 | computation | Reference Data From Materials Project: {formula:NiS2,spaceGroup:P6/mmm,id:mp-849075} |
| RD_573369397112_000 | computation | Reference Data From Materials Project: {formula:B9H11,spaceGroup:P2_1/c,id:mp-706937} |
| RD_573374011442_000 | computation | BC in AFLOW crystal prototype A4B_hR15_166_2h_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_573388340059_000 | computation | Reference Data From Materials Project: {formula:MnAl2O4,spaceGroup:Fd-3m,id:mp-774150} |
| RD_573409262492_000 | computation | Reference Data From Materials Project: {formula:Li7Mn(OF)3,spaceGroup:P1,id:mp-767191} |
| RD_573413369767_000 | computation | Reference Data From Materials Project: {formula:K6LiFe24S26Cl,spaceGroup:Pm-3m,id:mp-532767} |
| RD_573414275710_000 | computation | Reference Data From Materials Project: {formula:Li32Mn13Cr3O48,spaceGroup:P1,id:mp-779803} |
| RD_573453802705_000 | computation | Reference Data From Materials Project: {formula:NdAl,spaceGroup:Pm-3m,id:mp-12793} |
| RD_573454797534_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_095711404967_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_095711404967_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_573490883777_000 | computation | Reference Data From Materials Project: {formula:MgBe13,spaceGroup:Fm-3c,id:mp-855} |
| RD_573494161843_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:Pbcn,id:mp-775980} |
| RD_573496110482_000 | computation | Reference Data From Materials Project: {formula:Sr5Nb5O16,spaceGroup:Pmn2_1,id:mp-760083} |
| RD_573509848898_000 | computation | Reference Data From Materials Project: {formula:Cr(OF)2,spaceGroup:P2_1/c,id:mp-606382} |
| RD_573522324131_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)3,spaceGroup:P-1,id:mp-31789} |
| RD_573523709898_000 | computation | Reference Data From Materials Project: {formula:MoH6NO3F2,spaceGroup:C2/c,id:mp-744702} |
| RD_573532842545_000 | computation | Reference Data From Materials Project: {formula:TaRh3,spaceGroup:Pm-3m,id:mp-1020} |
| RD_573535168788_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:R3,id:mp-777888} |
| RD_573609113659_000 | computation | Reference Data From Materials Project: {formula:SnAu,spaceGroup:P6_3/mmc,id:mp-1775} |
| RD_573633946495_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmc2_1,id:mp-557264} |
| RD_573667712439_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:C2/c,id:mp-761719} |
| RD_573670713344_000 | computation | Reference Data From Materials Project: {formula:SrFeP2O7,spaceGroup:P2_1/c,id:mp-24985} |
| RD_573696370609_000 | computation | Reference Data From Materials Project: {formula:KPb2,spaceGroup:P6_3/mmc,id:mp-21170} |
| RD_573711382923_000 | computation | Reference Data From Materials Project: {formula:Al2S3,spaceGroup:P6_1,id:mp-2654} |
| RD_573714426331_000 | computation | Reference Data From Materials Project: {formula:Na6S2ClO8F,spaceGroup:Fm-3m,id:mp-23657} |
| RD_573715761848_000 | computation | Reference Data From Materials Project: {formula:Er2Tc2O7,spaceGroup:Fd-3m,id:mp-557806} |
| RD_573720515784_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co3(NiO8)2,spaceGroup:Cm,id:mp-764308} |
| RD_573723304841_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ge, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-12093) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_573729006133_000 | computation | FeP in AFLOW crystal prototype A2B_hP9_189_fg_ad (Revised Fe2P). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_573759425047_000 | computation | Reference Data From Materials Project: {formula:K2Ti6O13,spaceGroup:C2/m,id:mp-8065} |
| RD_573773916129_000 | computation | Reference Data From Materials Project: {formula:YPt2,spaceGroup:Fd-3m,id:mp-2674} |
| RD_573794271652_000 | computation | Reference Data From Materials Project: {formula:ScH8(NF2)3,spaceGroup:P2_1/c,id:mp-697922} |
| RD_573810314168_000 | computation | Reference Data From Materials Project: {formula:Li8Fe2O7,spaceGroup:P2_1/c,id:mp-781076} |
| RD_573825230329_000 | computation | Reference Data From Materials Project: {formula:Co(NO3)4,spaceGroup:P-1,id:mp-773130} |
| RD_573855010763_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:C2/c,id:mp-31809} |
| RD_573858425173_000 | computation | Reference Data From Materials Project: {formula:Na8In6Au11,spaceGroup:Pcmb,id:mp-607853} |
| RD_573877802275_000 | computation | Reference Data From Materials Project: {formula:Eu3Sn,spaceGroup:P6_3/mmc,id:mp-867368} |
| RD_573878612610_000 | computation | C in AFLOW crystal prototype A_hP4_194_bc. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_573883526127_000 | computation | OV in AFLOW crystal prototype A2B_mC24_12_4i_2i (metal-oxide; O2V1, ICSD #73855). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_573885059956_000 | computation | Reference Data From Materials Project: {formula:RbMgP(H6O5)2,spaceGroup:Pnm2_1,id:mp-604725} |
| RD_573914325338_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:Cm,id:mp-549565} |
| RD_573920044821_000 | computation | Reference Data From Materials Project: {formula:Bi13O20,spaceGroup:I23,id:mp-32597} |
| RD_573931966037_000 | computation | Reference Data From Materials Project: {formula:Mg2SiB2Ir5,spaceGroup:P4/mbm,id:mp-22250} |
| RD_573940784054_000 | computation | Reference Data From Materials Project: {formula:EuGeS3,spaceGroup:P-1,id:mp-581575} |
| RD_573947034240_000 | computation | Reference Data From Materials Project: {formula:H9BrO4,spaceGroup:P1,id:mp-625641} |
| RD_574009933613_000 | computation | Reference Data From Materials Project: {formula:ZnSeO4,spaceGroup:Pnma,id:mp-769321} |
| RD_574012970352_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_622155819842_000 and ClusterEnergyAndForces_6atom_Si__TE_622155819842_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_574014033666_000 | computation | Reference Data From Materials Project: {formula:EuNi5,spaceGroup:P6/mmm,id:mp-22311} |
| RD_574014357005_000 | computation | Reference Data From Materials Project: {formula:CoTe2O5,spaceGroup:P4_2/nbc,id:mp-863910} |
| RD_574026161146_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_574032422530_000 | computation | Reference Data From Materials Project: {formula:Na2VBPO7,spaceGroup:P2_1/m,id:mp-770003} |
| RD_574050576271_000 | computation | Reference Data From Materials Project: {formula:Nd2Pb5F16,spaceGroup:Cm,id:mp-676275} |
| RD_574056372335_000 | computation | Reference Data From Materials Project: {formula:Cu4Sn7S16,spaceGroup:R3m,id:mp-675137} |
| RD_574071404426_000 | computation | Reference Data From Materials Project: {formula:PmGaAg2,spaceGroup:Fm-3m,id:mp-862903} |
| RD_574073492157_000 | computation | Reference Data From Materials Project: {formula:ReIr3,spaceGroup:P6_3/mmc,id:mp-867792} |
| RD_574074060231_000 | computation | Reference Data From Materials Project: {formula:ScB12,spaceGroup:Fm-3m,id:mp-8772} |
| RD_574079695060_000 | computation | Reference Data From Materials Project: {formula:PtN,spaceGroup:P6_3/mmc,id:mp-13173} |
| RD_574088902141_000 | computation | Reference Data From Materials Project: {formula:Cu23(Sb4S13)2,spaceGroup:P1,id:mp-686109} |
| RD_574090220952_000 | computation | Reference Data From Materials Project: {formula:Li3FeNi3O8,spaceGroup:P6_3mc,id:mp-764133} |
| RD_574107261944_000 | computation | Reference Data From Materials Project: {formula:AsS,spaceGroup:P2_1/c,id:mp-542810} |
| RD_574107840884_000 | computation | Reference Data From Materials Project: {formula:V2Hg2O7,spaceGroup:Pmnb,id:mp-540566} |
| RD_574110029972_000 | computation | Reference Data From Materials Project: {formula:TmCuSe2,spaceGroup:P3m1,id:mp-36209} |
| RD_574137860900_000 | computation | Reference Data From Materials Project: {formula:HgTe,spaceGroup:Pm-3m,id:mp-13141} |
| RD_574140961837_000 | computation | Reference Data From Materials Project: {formula:Ba2SmSbO6,spaceGroup:Fm-3m,id:mp-6037} |
| RD_574141205496_000 | computation | Reference Data From Materials Project: {formula:LiAg2F6,spaceGroup:P321,id:mp-765566} |
| RD_574174911994_000 | computation | Reference Data From Materials Project: {formula:TmAs,spaceGroup:Fm-3m,id:mp-1101} |
| RD_574192887981_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_574210070340_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_193698842168_000 and ClusterEnergyAndForces_4atom_Si__TE_193698842168_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_574236601587_000 | computation | Reference Data From Materials Project: {formula:Th5Sn4,spaceGroup:P6_3/mcm,id:mp-30874} |
| RD_574240497877_000 | computation | Reference Data From Materials Project: {formula:Sr17(Ta5S21)2,spaceGroup:P1,id:mp-531358} |
| RD_574266650935_000 | computation | Reference Data From Materials Project: {formula:LiNb6Cl19,spaceGroup:Pcmm,id:mp-29985} |
| RD_574267793698_000 | computation | Reference Data From Materials Project: {formula:Nb2Co4O9,spaceGroup:P-3c1,id:mp-638676} |
| RD_574280785323_000 | computation | Reference Data From Materials Project: {formula:NaInP2O7,spaceGroup:P2_1/c,id:mp-6290} |
| RD_574283375103_000 | computation | Reference Data From Materials Project: {formula:LiNi7O7F,spaceGroup:Pm,id:mp-766736} |
| RD_574299178347_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P1,id:mp-762980} |
| RD_574300433775_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_066497968540_000 and ClusterEnergyAndForces_5atom_Si__TE_066497968540_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_574305000250_000 | computation | Reference Data From Materials Project: {formula:Rb2NaBiF6,spaceGroup:Fm-3m,id:mp-560037} |
| RD_574314948831_000 | computation | Reference Data From Materials Project: {formula:ErGePt,spaceGroup:Pmnb,id:mp-13579} |
| RD_574324525071_000 | computation | OV in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_574330553785_000 | computation | Reference Data From Materials Project: {formula:La5Ti6S3(ClO5)3,spaceGroup:C2/m,id:mp-690978} |
| RD_574332815067_000 | computation | Reference Data From Materials Project: {formula:LiFe2C2O7,spaceGroup:C2,id:mp-850494} |
| RD_574349136347_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:R-3m,id:mp-715478} |
| RD_574351261005_000 | computation | Reference Data From Materials Project: {formula:BaTaS3,spaceGroup:P6_3/mmc,id:mp-4001} |
| RD_574351275528_000 | computation | Reference Data From Materials Project: {formula:Li5Fe7O3F13,spaceGroup:Cm,id:mp-764872} |
| RD_574359843907_000 | computation | Reference Data From Materials Project: {formula:Na(Fe2O3)4,spaceGroup:C2/m,id:mp-766058} |
| RD_574359933571_000 | computation | Reference Data From Materials Project: {formula:NpRu2,spaceGroup:Fd-3m,id:mp-1036} |
| RD_574380155066_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-21313} |
| RD_574380812308_000 | computation | Reference Data From Materials Project: {formula:In2Si(AgS3)2,spaceGroup:Cc,id:mp-558407} |
| RD_574380886991_000 | computation | Reference Data From Materials Project: {formula:Li2Ni12P7,spaceGroup:P-6,id:mp-541010} |
| RD_574387093507_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:Pbcn,id:mp-777932} |
| RD_574398311209_000 | computation | Reference Data From Materials Project: {formula:SrBeF4,spaceGroup:P2_1/c,id:mp-9726} |
| RD_574401831147_000 | computation | Reference Data From Materials Project: {formula:YbPmPd2,spaceGroup:Fm-3m,id:mp-865906} |
| RD_574414355427_000 | computation | Reference Data From Materials Project: {formula:NaSiBO4,spaceGroup:P6_3,id:mp-556740} |
| RD_574417838911_000 | computation | Reference Data From Materials Project: {formula:AsS7IF6,spaceGroup:P-1,id:mp-637112} |
| RD_574421744321_000 | computation | Reference Data From Materials Project: {formula:Cd5Mo2(P2O7)4,spaceGroup:C2/c,id:mp-566657} |
| RD_574435619499_000 | computation | Reference Data From Materials Project: {formula:YbGePt,spaceGroup:Pmnb,id:mp-22453} |
| RD_574452462608_000 | computation | Reference Data From Materials Project: {formula:U4Re7Si6,spaceGroup:Im-3m,id:mp-504442} |
| RD_574471081428_000 | computation | Reference Data From Materials Project: {formula:Sc13Cu13O33,spaceGroup:Cm,id:mp-686085} |
| RD_574513774698_000 | computation | Reference Data From Materials Project: {formula:Th2Fe17,spaceGroup:R-3m,id:mp-843} |
| RD_574518218018_000 | computation | Reference Data From Materials Project: {formula:CeBMoO6,spaceGroup:P2_1/c,id:mp-642871} |
| RD_574524527580_000 | computation | Reference Data From Materials Project: {formula:ScGaPd2,spaceGroup:Fm-3m,id:mp-30661} |
| RD_574526012027_000 | computation | Reference Data From Materials Project: {formula:CdH2SeO5,spaceGroup:P2_1/c,id:mp-721583} |
| RD_574531366365_000 | computation | Reference Data From Materials Project: {formula:Tl2GeTe5,spaceGroup:P4/mbm,id:mp-28639} |
| RD_574533437840_000 | computation | Reference Data From Materials Project: {formula:Fe2CuS3,spaceGroup:Pnam,id:mp-605485} |
| RD_574542711316_000 | computation | Reference Data From Materials Project: {formula:Ba(AlSi)2,spaceGroup:I4/mmm,id:mp-12863} |
| RD_574545398035_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:C2/c,id:mp-540152} |
| RD_574565358850_000 | computation | Reference Data From Materials Project: {formula:TmCrO4,spaceGroup:I4_1/amd,id:mp-24908} |
| RD_574572681812_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_574578199235_000 | computation | Reference Data From Materials Project: {formula:SnTe,spaceGroup:Fm-3m,id:mp-1883} |
| RD_574590661357_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:I4/mcm,id:mp-570384} |
| RD_574601310716_000 | computation | Reference Data From Materials Project: {formula:Lu2MgSe4,spaceGroup:Fd-3m,id:mp-10191} |
| RD_574604898530_000 | computation | Reference Data From Materials Project: {formula:NiSnF6,spaceGroup:R-3,id:mp-560023} |
| RD_574628844980_000 | computation | Reference Data From Materials Project: {formula:NaAcAu2,spaceGroup:Fm-3m,id:mp-864803} |
| RD_574638927542_000 | computation | Reference Data From Materials Project: {formula:Li3MnCo3O8,spaceGroup:R-3m,id:mp-775622} |
| RD_574645144699_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_574667287971_000 | computation | Reference Data From Materials Project: {formula:CrP2H15N2O11,spaceGroup:C2/m,id:mp-743879} |
| RD_574670925764_000 | computation | Reference Data From Materials Project: {formula:LiCuBO3,spaceGroup:P-6,id:mp-756867} |
| RD_574678940833_000 | computation | Reference Data From Materials Project: {formula:H8PtO6,spaceGroup:P1,id:mp-626835} |
| RD_574694236646_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:Im-3m,id:mp-122} |
| RD_574710608163_000 | computation | Reference Data From Materials Project: {formula:Ba2YCl7,spaceGroup:P2_1/c,id:mp-768973} |
| RD_574752180622_000 | computation | Reference Data From Materials Project: {formula:MoPH3O7,spaceGroup:P2_1/m,id:mp-745159} |
| RD_574774676281_000 | computation | Reference Data From Materials Project: {formula:La2CuIr,spaceGroup:Fm-3m,id:mp-862536} |
| RD_574787685040_000 | computation | Reference Data From Materials Project: {formula:Mn2Cd3O5,spaceGroup:C2/m,id:mp-765450} |
| RD_574791560727_000 | computation | Reference Data From Materials Project: {formula:Mn2FeO3,spaceGroup:P2/m,id:mp-761563} |
| RD_574800715853_000 | computation | Reference Data From Materials Project: {formula:Ba2MnSe3,spaceGroup:Pmnb,id:mp-18513} |
| RD_574832941187_000 | computation | Reference Data From Materials Project: {formula:NiSnRh2,spaceGroup:Fm-3m,id:mp-11519} |
| RD_574851297428_000 | computation | Reference Data From Materials Project: {formula:Ba(CeS2)2,spaceGroup:I-42d,id:mp-38417} |
| RD_574879900683_000 | computation | Reference Data From Materials Project: {formula:BaAgAs,spaceGroup:P6_3/mmc,id:mp-7359} |
| RD_574905809621_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2Cu5O12,spaceGroup:C2,id:mp-771485} |
| RD_574912210847_000 | computation | Reference Data From Materials Project: {formula:BaIrO3,spaceGroup:Pm-3m,id:mp-5660} |
| RD_574915214636_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_574937676317_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_574956151658_000 | computation | Reference Data From Materials Project: {formula:VBO4,spaceGroup:I-4,id:mp-778780} |
| RD_574959490494_000 | computation | Reference Data From Materials Project: {formula:LiCo2(BO3)2,spaceGroup:P1,id:mp-763318} |
| RD_574972190466_000 | computation | Reference Data From Materials Project: {formula:MgH12SO9,spaceGroup:P1,id:mp-697114} |
| RD_574994290806_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(PO3)4,spaceGroup:P2_1/c,id:mp-863899} |
| RD_575005028388_000 | computation | Reference Data From Materials Project: {formula:CaGa2Cu3(SbO6)2,spaceGroup:Pn3,id:mp-41331} |
| RD_575013511808_000 | computation | Reference Data From Materials Project: {formula:YAl4Ni,spaceGroup:Ccmm,id:mp-3602} |
| RD_575025559144_000 | computation | Reference Data From Materials Project: {formula:Mg2GeO4,spaceGroup:Fd-3m,id:mp-3904} |
| RD_575042743216_000 | computation | Reference Data From Materials Project: {formula:H8PtN2(ClO)2,spaceGroup:P2_1/c,id:mp-23858} |
| RD_575050460131_000 | computation | Reference Data From Materials Project: {formula:PrF3,spaceGroup:P6_3/mcm,id:mp-17906} |
| RD_575054408553_000 | computation | Reference Data From Materials Project: {formula:CeIr3,spaceGroup:R-3m,id:mp-31100} |
| RD_575062199486_000 | computation | Reference Data From Materials Project: {formula:SrAlGe,spaceGroup:P-6m2,id:mp-13311} |
| RD_575082265085_000 | computation | Reference Data From Materials Project: {formula:Tb2Si5Os3,spaceGroup:P4/mnc,id:mp-542754} |
| RD_575115565569_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_575133355520_000 | computation | Reference Data From Materials Project: {formula:HfTe3O8,spaceGroup:Ia3,id:mp-18352} |
| RD_575141138716_000 | computation | Reference Data From Materials Project: {formula:Li5Mn7O12,spaceGroup:C2,id:mp-773337} |
| RD_575153725954_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_759177527743_000 and ClusterEnergyAndForces_5atom_Si__TE_759177527743_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_575154712225_000 | computation | Reference Data From Materials Project: {formula:Li5CoO4,spaceGroup:Pbca,id:mp-765070} |
| RD_575176007177_000 | computation | Reference Data From Materials Project: {formula:V2CrO7,spaceGroup:Pa3,id:mp-773503} |
| RD_575209132636_000 | computation | Reference Data From Materials Project: {formula:Zr6CoAs2,spaceGroup:P-62m,id:mp-29135} |
| RD_575225527954_000 | computation | Reference Data From Materials Project: {formula:Li3In2,spaceGroup:R-3m,id:mp-21293} |
| RD_575227729499_000 | computation | Reference Data From Materials Project: {formula:PaAs,spaceGroup:Fm-3m,id:mp-15694} |
| RD_575228149521_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_575233216063_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Fe3Sb3O16,spaceGroup:P1,id:mp-774252} |
| RD_575239471744_000 | computation | Reference Data From Materials Project: {formula:Sm(CuGe)2,spaceGroup:I4/mmm,id:mp-13400} |
| RD_575246100718_000 | computation | Reference Data From Materials Project: {formula:LiVCr(P2O7)2,spaceGroup:P1,id:mp-765180} |
| RD_575252059352_000 | computation | Reference Data From Materials Project: {formula:Cr2CoS4,spaceGroup:Fd-3m,id:mp-21299} |
| RD_575253621931_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:Cm,id:mp-34782} |
| RD_575260865582_000 | computation | Reference Data From Materials Project: {formula:Al4Mo,spaceGroup:Cm,id:mp-30180} |
| RD_575272776223_000 | computation | Reference Data From Materials Project: {formula:Ga2P3H12(NO4)3,spaceGroup:C2/c,id:mp-758916} |
| RD_575277655413_000 | computation | Reference Data From Materials Project: {formula:TiSb2,spaceGroup:I4/mcm,id:mp-568} |
| RD_575303537098_000 | computation | Reference Data From Materials Project: {formula:Sc5Si7Pt9,spaceGroup:P-6,id:mp-13573} |
| RD_575305464665_000 | computation | Reference Data From Materials Project: {formula:NaIrPb,spaceGroup:F-43m,id:mp-631317} |
| RD_575306609495_000 | computation | Reference Data From Materials Project: {formula:ZrAs,spaceGroup:P6_3/mmc,id:mp-1682} |
| RD_575311269013_000 | computation | Reference Data From Materials Project: {formula:LiPrSn,spaceGroup:F-43m,id:mp-12718} |
| RD_575364644147_000 | computation | Reference Data From Materials Project: {formula:VN,spaceGroup:Fm-3m,id:mp-925} |
| RD_575376460834_000 | computation | GaN 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_575377436755_000 | computation | Reference Data From Materials Project: {formula:Ni3B7IO13,spaceGroup:F-43c,id:mp-540838} |
| RD_575381777040_000 | computation | Reference Data From Materials Project: {formula:Na5Ti2Si2PO13,spaceGroup:P-1,id:mp-18271} |
| RD_575404623092_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:P2_1/c,id:mp-850279} |
| RD_575415778972_000 | computation | Reference Data From Materials Project: {formula:Pr10C4Br15,spaceGroup:P-1,id:mp-862839} |
| RD_575419192739_000 | computation | Reference Data From Materials Project: {formula:Li2CoSi3O8,spaceGroup:P2_1,id:mp-764963} |
| RD_575423236516_000 | computation | Reference Data From Materials Project: {formula:PrTl,spaceGroup:Pm-3m,id:mp-12599} |
| RD_575430679430_000 | computation | Reference Data From Materials Project: {formula:HfSnPt,spaceGroup:F-43m,id:mp-20889} |
| RD_575441290378_000 | computation | Reference Data From Materials Project: {formula:Tl3Hg2S3ClO12,spaceGroup:P2_1,id:mp-554279} |
| RD_575442347559_000 | computation | Reference Data From Materials Project: {formula:K3SiF7,spaceGroup:P4/mbm,id:mp-13859} |
| RD_575455525180_000 | computation | Reference Data From Materials Project: {formula:GdPt3,spaceGroup:Pm-3m,id:mp-20272} |
| RD_575455869563_000 | computation | Reference Data From Materials Project: {formula:Mn(Ni3O4)2,spaceGroup:Fm-3m,id:mp-19442} |
| RD_575484064370_000 | computation | Reference Data From Materials Project: {formula:Na2Ti4O9,spaceGroup:P1,id:mp-849730} |
| RD_575488137146_000 | computation | Reference Data From Materials Project: {formula:Cu7PSe6,spaceGroup:Pc2_1n,id:mp-29823} |
| RD_575490194164_000 | computation | Reference Data From Materials Project: {formula:TlPt2Se3,spaceGroup:P-3m1,id:mp-541487} |
| RD_575492396940_000 | computation | Reference Data From Materials Project: {formula:Mn3PtN,spaceGroup:Pm-3m,id:mp-7070} |
| RD_575494554593_000 | computation | Reference Data From Materials Project: {formula:TiAg2O3,spaceGroup:C2/c,id:mp-29160} |
| RD_575516421516_000 | computation | Reference Data From Materials Project: {formula:Tb4Mg3Co2,spaceGroup:P2/m,id:mp-569343} |
| RD_575518660040_000 | computation | Reference Data From Materials Project: {formula:K3CaPCO7,spaceGroup:P2_1/m,id:mp-756968} |
| RD_575518972453_000 | computation | Reference Data From Materials Project: {formula:PrAu,spaceGroup:Pm-3m,id:mp-11255} |
| RD_575527174337_000 | computation | Reference Data From Materials Project: {formula:PmCd3,spaceGroup:Fm-3m,id:mp-862899} |
| RD_575539376369_000 | computation | Reference Data From Materials Project: {formula:Tm2CoOs,spaceGroup:Fm-3m,id:mp-865303} |
| RD_575543119967_000 | computation | Reference Data From Materials Project: {formula:Cu3(PO4)2,spaceGroup:P-1,id:mp-4093} |
| RD_575547868503_000 | computation | Reference Data From Materials Project: {formula:P3W2O13,spaceGroup:P-1,id:mp-767771} |
| RD_575566240871_000 | computation | Reference Data From Materials Project: {formula:Ag7PSe6,spaceGroup:P2_13,id:mp-8594} |
| RD_575595781133_000 | computation | Reference Data From Materials Project: {formula:NaCa8SmTi10(SiO5)10,spaceGroup:P1,id:mp-705853} |
| RD_575601071411_000 | computation | Reference Data From Materials Project: {formula:Sr2Mg2V3O14,spaceGroup:P2_1/c,id:mp-745021} |
| RD_575608568195_000 | computation | Reference Data From Materials Project: {formula:Na9Ti20O40,spaceGroup:I-4,id:mp-761078} |
| RD_575651027675_000 | computation | Reference Data From Materials Project: {formula:CeMgTl,spaceGroup:P-62m,id:mp-21518} |
| RD_575669991046_000 | computation | Reference Data From Materials Project: {formula:Gd6CoBr10,spaceGroup:P-1,id:mp-637600} |
| RD_575673129455_000 | computation | Reference Data From Materials Project: {formula:MnVBiO5,spaceGroup:P-1,id:mp-566406} |
| RD_575682479769_000 | computation | Elastic constants of fcc Al at zero temperature computed using density functional theory (DFT) by Bercegeay and Bernard (2005). |
| RD_575691209075_000 | computation | Reference Data From Materials Project: {formula:LiCdP,spaceGroup:F-43m,id:mp-10687} |
| RD_575699873965_000 | computation | Reference Data From Materials Project: {formula:SmSi3Pt5,spaceGroup:P6_3/m,id:mp-15442} |
| RD_575700195721_000 | computation | Reference Data From Materials Project: {formula:KSnSb,spaceGroup:P6_3mc,id:mp-3486} |
| RD_575704708072_000 | computation | Reference Data From Materials Project: {formula:Y5Si3,spaceGroup:P6_3/mcm,id:mp-2538} |
| RD_575704832576_000 | computation | Reference Data From Materials Project: {formula:Li4Be3P3ClO12,spaceGroup:P-43n,id:mp-560894} |
| RD_575711989958_000 | computation | Reference Data From Materials Project: {formula:Na3IO,spaceGroup:P6_3/mmc,id:mp-769398} |
| RD_575760107602_000 | computation | Reference Data From Materials Project: {formula:RbUTe3Au,spaceGroup:Cmcm,id:mp-867843} |
| RD_575794141805_000 | computation | Reference Data From Materials Project: {formula:Na2SnF6,spaceGroup:P4_2/mnm,id:mp-8081} |
| RD_575803016859_000 | computation | Reference Data From Materials Project: {formula:Li2V3SnO8,spaceGroup:P4_32_12,id:mp-774164} |
| RD_575804862049_000 | computation | Reference Data From Materials Project: {formula:PmAgAu2,spaceGroup:Fm-3m,id:mp-862872} |
| RD_575806188963_000 | computation | Reference Data From Materials Project: {formula:LiV3OF11,spaceGroup:P1,id:mp-853171} |
| RD_575807713218_000 | computation | S in AFLOW crystal prototype A_hP9_154_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_575827303997_000 | computation | Reference Data From Materials Project: {formula:Sr2MnSbO6,spaceGroup:I4/mmm,id:mp-557296} |
| RD_575828011745_000 | computation | Reference Data From Materials Project: {formula:VS2,spaceGroup:P-1,id:mp-849060} |
| RD_575839288834_000 | computation | Reference Data From Materials Project: {formula:BaTl2,spaceGroup:P6_3/mmc,id:mp-30434} |
| RD_575840346333_000 | computation | Reference Data From Materials Project: {formula:U(SbO3)2,spaceGroup:C2/m,id:mp-31256} |
| RD_575884251191_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_903590694955_000 and ClusterEnergyAndForces_5atom_Si__TE_903590694955_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_575895906775_000 | computation | Reference Data From Materials Project: {formula:LiNi2Sn,spaceGroup:Fm-3m,id:mp-13915} |
| RD_575923073810_000 | computation | Reference Data From Materials Project: {formula:FeP2PbO7,spaceGroup:P2_1/c,id:mp-566238} |
| RD_575951319442_000 | computation | Reference Data From Materials Project: {formula:Li5V2Fe5O12,spaceGroup:C2,id:mp-770493} |
| RD_575958917122_000 | computation | Reference Data From Materials Project: {formula:Mn2P4O13,spaceGroup:P2_1/c,id:mp-770561} |
| RD_575970067212_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Si2O9,spaceGroup:Pnca,id:mp-762775} |
| RD_575971205165_000 | computation | Reference Data From Materials Project: {formula:PbClF,spaceGroup:P4/nmm,id:mp-22964} |
| RD_575976014966_000 | computation | Reference Data From Materials Project: {formula:Zn3SiNi2,spaceGroup:Fd-3m,id:mp-17260} |
| RD_575979157338_000 | computation | Reference Data From Materials Project: {formula:Ca2Al11Si13Ag7O48,spaceGroup:P1,id:mp-706809} |
| RD_575993636888_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(PO4)3,spaceGroup:P1,id:mp-762743} |
| RD_576018905692_000 | computation | Reference Data From Materials Project: {formula:Ta3Al2CoC,spaceGroup:Fd-3m,id:mp-510486} |
| RD_576019160308_000 | computation | Reference Data From Materials Project: {formula:Ni2P2O7,spaceGroup:P2_1/c,id:mp-745012} |
| RD_576034975458_000 | computation | Reference Data From Materials Project: {formula:LiTiS2,spaceGroup:Fd-3m,id:mp-755414} |
| RD_576037492849_000 | computation | Reference Data From Materials Project: {formula:K3TiO4F3,spaceGroup:Cmcm,id:mp-6305} |
| RD_576043783711_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P-1,id:mp-777080} |
| RD_576064251603_000 | computation | Reference Data From Materials Project: {formula:H3NO4,spaceGroup:P2_1cn,id:mp-626259} |
| RD_576087972675_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2(SO4)3,spaceGroup:Pbca,id:mp-704145} |
| RD_576107332997_000 | computation | Reference Data From Materials Project: {formula:TbSe,spaceGroup:P6_3mc,id:mp-10645} |
| RD_576123879450_000 | computation | Reference Data From Materials Project: {formula:Sr2LuIrO6,spaceGroup:P2_1/c,id:mp-22726} |
| RD_576132168418_000 | computation | Reference Data From Materials Project: {formula:BaLiSb,spaceGroup:P6_3/mmc,id:mp-10485} |
| RD_576139019434_000 | computation | Reference Data From Materials Project: {formula:VH11N3Cl5,spaceGroup:Pnma,id:mp-720859} |
| RD_576154973852_000 | computation | Reference Data From Materials Project: {formula:TiCo2Sn,spaceGroup:Fm-3m,id:mp-21467} |
| RD_576187325490_000 | computation | Reference Data From Materials Project: {formula:YbCuGe,spaceGroup:P6_3mc,id:mp-567768} |
| RD_576187969067_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_576194314290_000 | computation | Reference Data From Materials Project: {formula:Li2Co(PO3)5,spaceGroup:P2_1/m,id:mp-705362} |
| RD_576204545657_000 | computation | Reference Data From Materials Project: {formula:MnTe2,spaceGroup:Pa3,id:mp-21893} |
| RD_576238147117_000 | computation | Reference Data From Materials Project: {formula:FeMoO4,spaceGroup:C2/m,id:mp-541843} |
| RD_576277706592_000 | computation | Reference Data From Materials Project: {formula:Na2Ge2O5,spaceGroup:Pn2_1a,id:mp-771248} |
| RD_576278822319_000 | computation | Reference Data From Materials Project: {formula:TaZn2,spaceGroup:P6_3/mmc,id:mp-862679} |
| RD_576307849809_000 | computation | Reference Data From Materials Project: {formula:Li3FeNi3O8,spaceGroup:C2/m,id:mp-762778} |
| RD_576310027127_000 | computation | Reference Data From Materials Project: {formula:Co2(SnSe)3,spaceGroup:R-3,id:mp-570152} |
| RD_576315937644_000 | computation | Reference Data From Materials Project: {formula:RbInSe2,spaceGroup:C2/c,id:mp-31309} |
| RD_576335249634_000 | computation | Reference Data From Materials Project: {formula:ZrCoO3,spaceGroup:Pbnm,id:mp-769850} |
| RD_576337044948_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_576338006479_000 | computation | Reference Data From Materials Project: {formula:LaH6Au3C6(N2O)3,spaceGroup:P6_3/mcm,id:mp-542688} |
| RD_576340306835_000 | computation | Reference Data From Materials Project: {formula:NaSn2Cl5,spaceGroup:Pnmn,id:mp-28947} |
| RD_576343674992_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3TeO8,spaceGroup:R-3m,id:mp-756554} |
| RD_576345471878_000 | computation | Reference Data From Materials Project: {formula:NiCN2,spaceGroup:P6_3/mmc,id:mp-567262} |
| RD_576357564113_000 | computation | Reference Data From Materials Project: {formula:Na2SiF6,spaceGroup:P-3m1,id:mp-17939} |
| RD_576368049543_000 | computation | Reference Data From Materials Project: {formula:MnB2,spaceGroup:P6/mmm,id:mp-585} |
| RD_576369664361_000 | computation | Reference Data From Materials Project: {formula:Li3Zr4F19,spaceGroup:P-1,id:mp-29040} |
| RD_576376132232_000 | computation | Reference Data From Materials Project: {formula:Li8Co3NiO8,spaceGroup:P1,id:mp-764388} |
| RD_576383967814_000 | computation | Reference Data From Materials Project: {formula:Na5CrHO4,spaceGroup:Pnma,id:mp-762885} |
| RD_576386552983_000 | computation | Reference Data From Materials Project: {formula:K2ZnH12(SO7)2,spaceGroup:P2_1/c,id:mp-24366} |
| RD_576388117243_000 | computation | Reference Data From Materials Project: {formula:PmTlRh2,spaceGroup:Fm-3m,id:mp-862967} |
| RD_576399559051_000 | computation | Reference Data From Materials Project: {formula:NaZn2HSe2O7,spaceGroup:Pnma,id:mp-758168} |
| RD_576414089960_000 | computation | Reference Data From Materials Project: {formula:BaCa(CO3)2,spaceGroup:P321,id:mp-556458} |
| RD_576421098073_000 | computation | Reference Data From Materials Project: {formula:Cr3O8,spaceGroup:C2/m,id:mp-715515} |
| RD_576437700751_000 | computation | Reference Data From Materials Project: {formula:CrWO4,spaceGroup:C2/m,id:mp-608594} |
| RD_576460975665_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_96_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_576468690697_000 | computation | Reference Data From Materials Project: {formula:Cu3As4H18C8Br3(NO2)2,spaceGroup:C2/c,id:mp-542553} |
| RD_576483507165_000 | computation | Reference Data From Materials Project: {formula:SrLiAlF6,spaceGroup:P-31c,id:mp-6591} |
| RD_576496353056_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3SnO8,spaceGroup:P2_13,id:mp-779116} |
| RD_576514945715_000 | computation | Reference Data From Materials Project: {formula:H2Os5(CO)16,spaceGroup:Pmnb,id:mp-707849} |
| RD_576540551944_000 | computation | Reference Data From Materials Project: {formula:NaGdH2S2O9,spaceGroup:P3_221,id:mp-559407} |
| RD_576542580049_000 | computation | Reference Data From Materials Project: {formula:CsFeF3,spaceGroup:P6_3/mmc,id:mp-555302} |
| RD_576568931128_000 | computation | Reference Data From Materials Project: {formula:AgPt3,spaceGroup:Pm-3m,id:mp-30353} |
| RD_576570640149_000 | computation | Reference Data From Materials Project: {formula:PuIn,spaceGroup:P4/mmm,id:mp-21468} |
| RD_576577362805_000 | computation | Reference Data From Materials Project: {formula:ThNi,spaceGroup:Pmcn,id:mp-623836} |
| RD_576585014139_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-779938} |
| RD_576588256277_000 | computation | Reference Data From Materials Project: {formula:Li4Ni7(PO4)6,spaceGroup:Cm,id:mp-32384} |
| RD_576600935642_000 | computation | Reference Data From Materials Project: {formula:Cs2CuO2,spaceGroup:I4/mmm,id:mp-540999} |
| RD_576630808404_000 | computation | Reference Data From Materials Project: {formula:Li5Co2(SiO5)2,spaceGroup:Pc,id:mp-849671} |
| RD_576636995531_000 | computation | Reference Data From Materials Project: {formula:MnAlAu2,spaceGroup:Fm-3m,id:mp-5491} |
| RD_576637724239_000 | computation | Reference Data From Materials Project: {formula:SiH3F,spaceGroup:P2_1/c,id:mp-28289} |
| RD_576640813937_000 | computation | Reference Data From Materials Project: {formula:KCaF3,spaceGroup:P2_1/m,id:mp-643749} |
| RD_576652266887_000 | computation | Reference Data From Materials Project: {formula:Dy2Sn5,spaceGroup:Pmmn,id:mp-568064} |
| RD_576677024645_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2O6,spaceGroup:Pm-3m,id:mp-640266} |
| RD_576704388954_000 | computation | Reference Data From Materials Project: {formula:Zn3N2,spaceGroup:Ia3,id:mp-9460} |
| RD_576705823182_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Fe2P2(CO7)2,spaceGroup:P1,id:mp-773524} |
| RD_576708697383_000 | computation | Reference Data From Materials Project: {formula:Ba5Sm8Mn4O21,spaceGroup:I4/m,id:mp-19471} |
| RD_576710683171_000 | computation | Reference Data From Materials Project: {formula:Sr3Ti2O7,spaceGroup:I4/mmm,id:mp-3349} |
| RD_576728143357_000 | computation | Reference Data From Materials Project: {formula:LiNiPHO5,spaceGroup:P-1,id:mp-768033} |
| RD_576753580279_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_909294433848_000 and ClusterEnergyAndForces_5atom_Si__TE_909294433848_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_576762231727_000 | computation | Reference Data From Materials Project: {formula:K3As,spaceGroup:P6_3/mmc,id:mp-14018} |
| RD_576779799580_000 | computation | Reference Data From Materials Project: {formula:Sr2LaTa3O11,spaceGroup:Immm,id:mp-557028} |
| RD_576790902524_000 | computation | Reference Data From Materials Project: {formula:Hg3AsSe4I,spaceGroup:P6_3mc,id:mp-570084} |
| RD_576793853182_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C5,spaceGroup:P6_3/mmc,id:mp-571402} |
| RD_576795508944_000 | computation | Reference Data From Materials Project: {formula:Zn2AsHO5,spaceGroup:Pnnm,id:mp-721702} |
| RD_576797589150_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561258} |
| RD_576807855707_000 | computation | Reference Data From Materials Project: {formula:CaMg2N2,spaceGroup:P-3m1,id:mp-5795} |
| RD_576832754997_000 | computation | Reference Data From Materials Project: {formula:HoPd,spaceGroup:Pm-3m,id:mp-832} |
| RD_576837208276_000 | computation | Reference Data From Materials Project: {formula:Na2MnBPO7,spaceGroup:P2_1/m,id:mp-770025} |
| RD_576843298281_000 | computation | CsI 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_576845005149_000 | computation | Reference Data From Materials Project: {formula:NiB6(H8O9)2,spaceGroup:P2_1/c,id:mp-743612} |
| RD_576889125054_000 | computation | Reference Data From Materials Project: {formula:Li6Mn(OF)3,spaceGroup:P1,id:mp-767028} |
| RD_576890145712_000 | computation | Reference Data From Materials Project: {formula:NbSnRu,spaceGroup:F-43m,id:mp-631352} |
| RD_576896742430_000 | computation | Reference Data From Materials Project: {formula:SiH12C2(NF)6,spaceGroup:C2/m,id:mp-697253} |
| RD_576900933501_000 | computation | Reference Data From Materials Project: {formula:SiH9C3Cl,spaceGroup:P2_1/m,id:mp-867818} |
| RD_576904165073_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:P6_3/mmc,id:mp-774712} |
| RD_576910443996_000 | computation | Reference Data From Materials Project: {formula:TlZn2Tc,spaceGroup:F-43m,id:mp-631475} |
| RD_576929369632_000 | computation | Reference Data From Materials Project: {formula:EuTe,spaceGroup:Pm-3m,id:mp-19736} |
| RD_576939583442_000 | computation | Reference Data From Materials Project: {formula:LiCaGaF6,spaceGroup:P-31c,id:mp-12829} |
| RD_576957589698_000 | computation | Reference Data From Materials Project: {formula:Li8FeO5F,spaceGroup:P6_3,id:mp-777221} |
| RD_576973073290_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:F-43m,id:mp-714989} |
| RD_577005334218_000 | computation | Reference Data From Materials Project: {formula:Yb11(Ce2Se11)2,spaceGroup:C2/m,id:mp-641804} |
| RD_577019373967_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_577045627091_000 | computation | Reference Data From Materials Project: {formula:SrS3,spaceGroup:Cc2e,id:mp-1175} |
| RD_577066072483_000 | computation | Reference Data From Materials Project: {formula:Sr2ErRuO6,spaceGroup:P2_1/c,id:mp-6294} |
| RD_577072167057_000 | computation | Reference Data From Materials Project: {formula:Li4MoP2O9,spaceGroup:C2/m,id:mp-540075} |
| RD_577077512451_000 | computation | Reference Data From Materials Project: {formula:SrFe2(PO4)2,spaceGroup:P2_1/c,id:mp-558495} |
| RD_577080949990_000 | computation | Reference Data From Materials Project: {formula:BaSn5,spaceGroup:P6/mmm,id:mp-571353} |
| RD_577086079639_000 | computation | Reference Data From Materials Project: {formula:TlCuF3,spaceGroup:Pm-3m,id:mp-554973} |
| RD_577086121616_000 | computation | Reference Data From Materials Project: {formula:NaHF2,spaceGroup:R-3m,id:mp-27837} |
| RD_577089295446_000 | computation | Reference Data From Materials Project: {formula:NaCa2V3Zn2O12,spaceGroup:I4_1/acd,id:mp-706235} |
| RD_577105425887_000 | computation | Reference Data From Materials Project: {formula:VPH6C2N3O7,spaceGroup:P-1,id:mp-743915} |
| RD_577106243655_000 | computation | Reference Data From Materials Project: {formula:Bi14SO24,spaceGroup:Cm,id:mp-759924} |
| RD_577113619879_000 | computation | Reference Data From Materials Project: {formula:LiMgAsO4,spaceGroup:Pcmn,id:mp-8870} |
| RD_577131113592_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(BO3)2,spaceGroup:P2_1/c,id:mp-770910} |
| RD_577132504225_000 | computation | Reference Data From Materials Project: {formula:KFeO2,spaceGroup:Pbca,id:mp-566313} |
| RD_577134040359_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Rb, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-12628) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_577164276466_000 | computation | Reference Data From Materials Project: {formula:Ba2(Ni3B2)3,spaceGroup:R-3c,id:mp-29219} |
| RD_577263067496_000 | computation | Reference Data From Materials Project: {formula:Cu3AsS4,spaceGroup:P-43m,id:mp-20545} |
| RD_577268607125_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-773747} |
| RD_577284956698_000 | computation | Reference Data From Materials Project: {formula:TiAlNi2,spaceGroup:Fm-3m,id:mp-7187} |
| RD_577295906340_000 | computation | Reference Data From Materials Project: {formula:PH8C2NO2,spaceGroup:P2_1/c,id:mp-561521} |
| RD_577319600741_000 | computation | Reference Data From Materials Project: {formula:Sc3(NiGe)4,spaceGroup:Immm,id:mp-22490} |
| RD_577324465213_000 | computation | Reference Data From Materials Project: {formula:Mn3Ir,spaceGroup:P6_3/mmc,id:mp-864735} |
| RD_577355728752_000 | computation | Reference Data From Materials Project: {formula:La10Mn9O30,spaceGroup:P-1,id:mp-761747} |
| RD_577368836250_000 | computation | Reference Data From Materials Project: {formula:TbSi2,spaceGroup:P6/mmm,id:mp-1535} |
| RD_577388410563_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Cm,id:mp-530748} |
| RD_577399881359_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_326197759865_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_326197759865_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_577434040228_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_577440208403_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe2(BO3)3,spaceGroup:Pm,id:mp-778723} |
| RD_577449067407_000 | computation | Reference Data From Materials Project: {formula:Li2VFe3O8,spaceGroup:Cmc2_1,id:mp-769914} |
| RD_577455355783_000 | computation | Reference Data From Materials Project: {formula:VINCl3,spaceGroup:P-1,id:mp-570829} |
| RD_577460869684_000 | computation | Reference Data From Materials Project: {formula:AgSbC6N4(OF3)2,spaceGroup:C2/c,id:mp-640564} |
| RD_577468348094_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_577474891295_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cu3(TeO8)2,spaceGroup:Cm,id:mp-761661} |
| RD_577478269443_000 | computation | Reference Data From Materials Project: {formula:Er2WO6,spaceGroup:P2/c,id:mp-25190} |
| RD_577517988732_000 | computation | Reference Data From Materials Project: {formula:Sb4Cl2O5,spaceGroup:P2_1/c,id:mp-23419} |
| RD_577525097996_000 | computation | Reference Data From Materials Project: {formula:Pm2SiCu,spaceGroup:Fm-3m,id:mp-865547} |
| RD_577544808802_000 | computation | Reference Data From Materials Project: {formula:PPbSe3,spaceGroup:P2_1/c,id:mp-20316} |
| RD_577569965167_000 | computation | Reference Data From Materials Project: {formula:Na2MgB12(H4O7)4,spaceGroup:P2_1/c,id:mp-743656} |
| RD_577584190804_000 | computation | Reference Data From Materials Project: {formula:KO3,spaceGroup:I4/mcm,id:mp-1726} |
| RD_577591828243_000 | computation | Reference Data From Materials Project: {formula:DyB2Ru3,spaceGroup:P6/mmm,id:mp-3092} |
| RD_577596331273_000 | computation | PtTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_577610904717_000 | computation | Reference Data From Materials Project: {formula:Ca6Al6Si3(HO12)2,spaceGroup:P1,id:mp-677618} |
| RD_577615981244_000 | computation | Reference Data From Materials Project: {formula:Li3Ta5Cu2O15,spaceGroup:R3,id:mp-767456} |
| RD_577629777183_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:Pc,id:mp-763301} |
| RD_577640391878_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Cd, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-94) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_577644894636_000 | computation | Reference Data From Materials Project: {formula:BaNb7(P2O11)3,spaceGroup:P-31c,id:mp-555620} |
| RD_577648683622_000 | computation | MgNd in AFLOW crystal prototype A12B_tI26_139_fij_a (Mn12Th). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_577659506695_000 | computation | Reference Data From Materials Project: {formula:Ca2MgIn,spaceGroup:Fm-3m,id:mp-867350} |
| RD_577661198628_000 | computation | Reference Data From Materials Project: {formula:PSeCl9,spaceGroup:I2cm,id:mp-662547} |
| RD_577697025648_000 | computation | Reference Data From Materials Project: {formula:Dy3Fe5O12,spaceGroup:Ia-3d,id:mp-645157} |
| RD_577712999138_000 | computation | Reference Data From Materials Project: {formula:P2PbO6,spaceGroup:P2_1/c,id:mp-3476} |
| RD_577718361244_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Im-3m,id:mp-21} |
| RD_577722049941_000 | computation | Reference Data From Materials Project: {formula:V(PO3)3,spaceGroup:P-1,id:mp-705305} |
| RD_577763696356_000 | computation | Reference Data From Materials Project: {formula:Li6CrFeP2(CO7)2,spaceGroup:Pm,id:mp-767286} |
| RD_577764859070_000 | computation | Reference Data From Materials Project: {formula:H16C3NF7,spaceGroup:P6_3,id:mp-558970} |
| RD_577774513763_000 | computation | Reference Data From Materials Project: {formula:USb2Ru,spaceGroup:P4/nmm,id:mp-505019} |
| RD_577776956655_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(BO3)4,spaceGroup:Pc,id:mp-767638} |
| RD_577790038709_000 | computation | Reference Data From Materials Project: {formula:Ti(AlCl4)2,spaceGroup:P2_1/c,id:mp-570951} |
| RD_577799462471_000 | computation | Reference Data From Materials Project: {formula:GeSe,spaceGroup:Fm-3m,id:mp-10759} |
| RD_577818331712_000 | computation | Reference Data From Materials Project: {formula:Nd3CuSnSe7,spaceGroup:P6_3,id:mp-18303} |
| RD_577830928706_000 | computation | Reference Data From Materials Project: {formula:Hf2TcRh,spaceGroup:Fm-3m,id:mp-864916} |
| RD_577834115802_000 | computation | Reference Data From Materials Project: {formula:TmCl2,spaceGroup:Pcab,id:mp-27302} |
| RD_577834753577_000 | computation | Reference Data From Materials Project: {formula:KBiP2S7,spaceGroup:P2_1/c,id:mp-23572} |
| RD_577836106799_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_549825476737_000 and ClusterEnergyAndForces_5atom_Si__TE_549825476737_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_577840841032_000 | computation | Reference Data From Materials Project: {formula:Be2P2O7,spaceGroup:Pbcm,id:mp-779108} |
| RD_577843280946_000 | computation | Reference Data From Materials Project: {formula:RbUO3,spaceGroup:Pm-3m,id:mp-11775} |
| RD_577879571394_000 | computation | Reference Data From Materials Project: {formula:LiNi3OF5,spaceGroup:P1,id:mp-765553} |
| RD_577882316640_000 | computation | Reference Data From Materials Project: {formula:NdP5O14,spaceGroup:P2_1/c,id:mp-4736} |
| RD_577884263415_000 | computation | Reference Data From Materials Project: {formula:Eu2LiSi3,spaceGroup:C2/m,id:mp-581678} |
| RD_577887909767_000 | computation | Reference Data From Materials Project: {formula:SmBr3,spaceGroup:Cmcm,id:mp-27976} |
| RD_577897777150_000 | computation | Reference Data From Materials Project: {formula:Pr2CuIr,spaceGroup:Fm-3m,id:mp-861499} |
| RD_577950228625_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:Pmnm,id:mp-779712} |
| RD_577974561918_000 | computation | Reference Data From Materials Project: {formula:Ge4Ir,spaceGroup:P3_121,id:mp-489} |
| RD_578010788190_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-762468} |
| RD_578022249313_000 | computation | Reference Data From Materials Project: {formula:CaLa2B10O19,spaceGroup:C2,id:mp-560622} |
| RD_578033623204_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567483} |
| RD_578035677586_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_206497761516_000 and ClusterEnergyAndForces_6atom_Si__TE_206497761516_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_578038704439_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(CO3)4,spaceGroup:P1,id:mp-762394} |
| RD_578039472133_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_578040922847_000 | computation | Reference Data From Materials Project: {formula:Li2Fe7(OF2)4,spaceGroup:Cc,id:mp-764533} |
| RD_578064354923_000 | computation | Reference Data From Materials Project: {formula:LiMn7O12,spaceGroup:C2,id:mp-763608} |
| RD_578071044802_000 | computation | Reference Data From Materials Project: {formula:Ti5Si4,spaceGroup:P4_12_12,id:mp-505527} |
| RD_578083273709_000 | computation | Reference Data From Materials Project: {formula:Cu2HgGeSe4,spaceGroup:I-42m,id:mp-12855} |
| RD_578084680891_000 | computation | Reference Data From Materials Project: {formula:CsBi3S5,spaceGroup:Pmnb,id:mp-29531} |
| RD_578089888505_000 | computation | Reference Data From Materials Project: {formula:NdTiCdSbO7,spaceGroup:P4_122,id:mp-39419} |
| RD_578103919289_000 | computation | Reference Data From Materials Project: {formula:LiV2(OF)3,spaceGroup:P1,id:mp-779054} |
| RD_578107780401_000 | computation | Reference Data From Materials Project: {formula:Sr2CrO4,spaceGroup:Pc2_1n,id:mp-19514} |
| RD_578112965954_000 | computation | Reference Data From Materials Project: {formula:SbCl5,spaceGroup:P2_1/c,id:mp-570796} |
| RD_578115740565_000 | computation | Reference Data From Materials Project: {formula:ErP5O14,spaceGroup:Pnam,id:mp-3457} |
| RD_578121399075_000 | computation | Reference Data From Materials Project: {formula:Sr2CoReO6,spaceGroup:P2_1/c,id:mp-687057} |
| RD_578122753753_000 | computation | Reference Data From Materials Project: {formula:Pm2LiPt,spaceGroup:Fm-3m,id:mp-862842} |
| RD_578126211919_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_592641109876_000 and ClusterEnergyAndForces_5atom_Si__TE_592641109876_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_578132804560_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763505} |
| RD_578144635761_000 | computation | Reference Data From Materials Project: {formula:EuK3Si3(HO5)2,spaceGroup:Pnma,id:mp-758551} |
| RD_578145213845_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:P4mm,id:mp-13108} |
| RD_578166842371_000 | computation | Reference Data From Materials Project: {formula:K3Nb8O21,spaceGroup:P6_3/mcm,id:mp-5867} |
| RD_578174799410_000 | computation | Reference Data From Materials Project: {formula:KSiH3,spaceGroup:Pmcn,id:mp-28695} |
| RD_578181039961_000 | computation | Reference Data From Materials Project: {formula:H3NO,spaceGroup:P1,id:mp-626542} |
| RD_578182740112_000 | computation | Reference Data From Materials Project: {formula:SmAgAu2,spaceGroup:Fm-3m,id:mp-867254} |
| RD_578210635381_000 | computation | Reference Data From Materials Project: {formula:Sc3In,spaceGroup:Pm-3m,id:mp-570428} |
| RD_578247970109_000 | computation | Reference Data From Materials Project: {formula:NdPb6F15,spaceGroup:Cm,id:mp-676572} |
| RD_578248820070_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 4 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_4atom_Si__TE_291571552069_000 and ClusterEnergyAndForces_4atom_Si__TE_291571552069_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_578253588650_000 | computation | Reference Data From Materials Project: {formula:LiZnP,spaceGroup:F-43m,id:mp-569685} |
| RD_578256636605_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2/m,id:mp-763065} |
| RD_578266577333_000 | computation | Reference Data From Materials Project: {formula:Er2TeO2,spaceGroup:P-3m1,id:mp-754834} |
| RD_578302891168_000 | computation | Reference Data From Materials Project: {formula:LaBC,spaceGroup:P2_12_12_1,id:mp-568090} |
| RD_578350362412_000 | computation | Reference Data From Materials Project: {formula:Ca7Sn3S13,spaceGroup:Pbnm,id:mp-866870} |
| RD_578351309861_000 | computation | Reference Data From Materials Project: {formula:Gd3PbC,spaceGroup:Pm-3m,id:mp-19958} |
| RD_578367849650_000 | computation | Reference Data From Materials Project: {formula:K4ZnO3,spaceGroup:P-1,id:mp-28382} |
| RD_578368965668_000 | computation | Reference Data From Materials Project: {formula:Li4CrTe(WO6)2,spaceGroup:P1,id:mp-777147} |
| RD_578369290975_000 | computation | Reference Data From Materials Project: {formula:Rb6Fe2O5,spaceGroup:Cm,id:mp-33816} |
| RD_578377727824_000 | computation | Reference Data From Materials Project: {formula:SbP2O7,spaceGroup:P2_1/c,id:mp-540379} |
| RD_578382675974_000 | computation | Reference Data From Materials Project: {formula:TeCF2,spaceGroup:P2_1,id:mp-28836} |
| RD_578383710945_000 | computation | Reference Data From Materials Project: {formula:TiMnO3,spaceGroup:P-1,id:mp-743867} |
| RD_578383998433_000 | computation | Reference Data From Materials Project: {formula:Fe4C14O13,spaceGroup:P2_1/c,id:mp-706459} |
| RD_578390945827_000 | computation | Reference Data From Materials Project: {formula:TmInRh2,spaceGroup:Fm-3m,id:mp-865211} |
| RD_578404806191_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2V(PO4)6,spaceGroup:R3,id:mp-775444} |
| RD_578423605187_000 | computation | Reference Data From Materials Project: {formula:Li2MnP3O10,spaceGroup:P2_1/c,id:mp-782647} |
| RD_578445485702_000 | computation | Reference Data From Materials Project: {formula:Li3VCrP2(O4F)2,spaceGroup:P1,id:mp-766992} |
| RD_578456574479_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_578477344151_000 | computation | Reference Data From Materials Project: {formula:Na4CoO4,spaceGroup:P1,id:mp-764107} |
| RD_578480680031_000 | computation | Reference Data From Materials Project: {formula:TiCl2,spaceGroup:P-3m1,id:mp-28116} |
| RD_578494660472_000 | computation | Reference Data From Materials Project: {formula:Ca5P12Rh19,spaceGroup:P-62m,id:mp-10582} |
| RD_578498426729_000 | computation | Reference Data From Materials Project: {formula:YHSO5,spaceGroup:P2_1/c,id:mp-707095} |
| RD_578519268088_000 | computation | Reference Data From Materials Project: {formula:Ce2In,spaceGroup:P6_3/mmc,id:mp-19733} |
| RD_578534776490_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P2_1/c,id:mp-753716} |
| RD_578559919238_000 | computation | Reference Data From Materials Project: {formula:Pb3SO6,spaceGroup:P-1,id:mp-559143} |
| RD_578560285072_000 | computation | Reference Data From Materials Project: {formula:Ti4O5,spaceGroup:I4/m,id:mp-10734} |
| RD_578562134528_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:P6_3/mmc,id:mp-568636} |
| RD_578577835387_000 | computation | Reference Data From Materials Project: {formula:Nb4Zn2C,spaceGroup:Fd-3m,id:mp-505525} |
| RD_578607636443_000 | computation | Reference Data From Materials Project: {formula:Sr3SiO,spaceGroup:Pnam,id:mp-30949} |
| RD_578614516951_000 | computation | Reference Data From Materials Project: {formula:GaAu2,spaceGroup:Ccm2_1,id:mp-30380} |
| RD_578624203089_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-769980} |
| RD_578670416198_000 | computation | Reference Data From Materials Project: {formula:Ti2RePt,spaceGroup:Fm-3m,id:mp-865877} |
| RD_578685674560_000 | computation | Reference Data From Materials Project: {formula:K2Mn2Be3F12,spaceGroup:P2_13,id:mp-557613} |
| RD_578689236741_000 | computation | Reference Data From Materials Project: {formula:YbCs2NaCl6,spaceGroup:Fm-3m,id:mp-567172} |
| RD_578729841579_000 | computation | Reference Data From Materials Project: {formula:Ce13Zn58,spaceGroup:P6_3/mmc,id:mp-568360} |
| RD_578732266668_000 | computation | Reference Data From Materials Project: {formula:Ce(AgGe)2,spaceGroup:I4/mmm,id:mp-12063} |
| RD_578746810143_000 | computation | Reference Data From Materials Project: {formula:Zr,spaceGroup:P6_3/mmc,id:mp-131} |
| RD_578746851333_000 | computation | Reference Data From Materials Project: {formula:Mg2Ge,spaceGroup:Fm-3m,id:mp-408} |
| RD_578748578502_000 | computation | Reference Data From Materials Project: {formula:ZnCuPd2,spaceGroup:Fm-3m,id:mp-864661} |
| RD_578750322855_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:C2,id:mp-761374} |
| RD_578755802296_000 | computation | Reference Data From Materials Project: {formula:K2Ge(IO3)6,spaceGroup:R-3,id:mp-560685} |
| RD_578778688806_000 | computation | Reference Data From Materials Project: {formula:SrZnBi2,spaceGroup:I4/mmm,id:mp-29623} |
| RD_578784518628_000 | computation | Reference Data From Materials Project: {formula:Ac2CuGe,spaceGroup:Fm-3m,id:mp-862786} |
| RD_578795114571_000 | computation | Reference Data From Materials Project: {formula:Ag3Sb,spaceGroup:Pmnm,id:mp-16240} |
| RD_578803581102_000 | computation | OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_578806247825_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P1,id:mp-769477} |
| RD_578807225322_000 | computation | Reference Data From Materials Project: {formula:Li3NdAs2,spaceGroup:P-3m1,id:mp-8406} |
| RD_578821921921_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe5O16,spaceGroup:Cm,id:mp-772388} |
| RD_578846927320_000 | computation | Reference Data From Materials Project: {formula:CdNiP,spaceGroup:F-43m,id:mp-631410} |
| RD_578875889671_000 | computation | Reference Data From Materials Project: {formula:NiH20(C4N5)2,spaceGroup:P2_1/c,id:mp-570535} |
| RD_578903147326_000 | computation | Reference Data From Materials Project: {formula:NaLaMgTeO6,spaceGroup:P2_1/m,id:mp-9239} |
| RD_578928082439_000 | computation | Reference Data From Materials Project: {formula:TiNbO4,spaceGroup:I-4m2,id:mp-755302} |
| RD_578930609262_000 | computation | Reference Data From Materials Project: {formula:Li7Mn3Co3O16,spaceGroup:Cm,id:mp-765669} |
| RD_578938029262_000 | computation | Reference Data From Materials Project: {formula:ReCl3,spaceGroup:R-3m,id:mp-23174} |
| RD_578940469574_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_800813340022_000 and ClusterEnergyAndForces_7atom_Si__TE_800813340022_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_578952692620_000 | computation | Reference Data From Materials Project: {formula:ZrCrCu2(PO4)3,spaceGroup:P1,id:mp-743605} |
| RD_578968153145_000 | computation | Reference Data From Materials Project: {formula:PrB2Rh3,spaceGroup:P6/mmm,id:mp-5369} |
| RD_578984366923_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-773735} |
| RD_578985619345_000 | computation | Reference Data From Materials Project: {formula:PmDyMg2,spaceGroup:Fm-3m,id:mp-862902} |
| RD_578991268904_000 | computation | Reference Data From Materials Project: {formula:Li3BrO,spaceGroup:Pm-3m,id:mp-28593} |
| RD_578994624758_000 | computation | Reference Data From Materials Project: {formula:AgGeO3,spaceGroup:Pbmm,id:mp-759939} |
| RD_579000004370_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_098909314302_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_098909314302_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_579013004516_000 | computation | Reference Data From Materials Project: {formula:Pm2CuRh,spaceGroup:Fm-3m,id:mp-863670} |
| RD_579026680823_000 | computation | Reference Data From Materials Project: {formula:Ba3Er2(PS4)4,spaceGroup:Pbna,id:mp-560534} |
| RD_579035264773_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_579057679857_000 | computation | Reference Data From Materials Project: {formula:UGa5Ir,spaceGroup:P4/mmm,id:mp-623006} |
| RD_579060290691_000 | computation | Reference Data From Materials Project: {formula:Bi2Pd5,spaceGroup:C2/m,id:mp-30464} |
| RD_579060880429_000 | computation | Reference Data From Materials Project: {formula:Ca3PI3,spaceGroup:I4_132,id:mp-27272} |
| RD_579067148140_000 | computation | Reference Data From Materials Project: {formula:LiMn(CO3)2,spaceGroup:P2_1,id:mp-764944} |
| RD_579069256304_000 | computation | Reference Data From Materials Project: {formula:K3Gd3(PS4)4,spaceGroup:C2/c,id:mp-604889} |
| RD_579070158171_000 | computation | Reference Data From Materials Project: {formula:Pr(CoB)2,spaceGroup:I4/mmm,id:mp-4322} |
| RD_579103545586_000 | computation | Reference Data From Materials Project: {formula:V12PbO30,spaceGroup:P1,id:mp-763826} |
| RD_579104644741_000 | computation | Reference Data From Materials Project: {formula:TaRh3,spaceGroup:Pm-3m,id:mp-1020} |
| RD_579111150662_000 | computation | Reference Data From Materials Project: {formula:Cd(PtO2)3,spaceGroup:Cmmm,id:mp-8212} |
| RD_579145102490_000 | computation | Reference Data From Materials Project: {formula:Sr2GdRuO6,spaceGroup:P2_1/c,id:mp-16796} |
| RD_579162379829_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_579168590075_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:Ccmm,id:mp-779254} |
| RD_579172635574_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ag, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-124) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_579181945686_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_958957755918_000 and ClusterEnergyAndForces_6atom_Si__TE_958957755918_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_579220040888_000 | computation | Reference Data From Materials Project: {formula:Na3SO4F,spaceGroup:P-43m,id:mp-547029} |
| RD_579252205866_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fmm2,id:mp-600071} |
| RD_579299375061_000 | computation | Reference Data From Materials Project: {formula:K2Sn(AsS3)2,spaceGroup:P-3,id:mp-10776} |
| RD_579309292740_000 | computation | Reference Data From Materials Project: {formula:Pm2ZnPb,spaceGroup:Fm-3m,id:mp-862727} |
| RD_579328888462_000 | computation | OSi in AFLOW crystal prototype A2B_aP12_1_8a_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_579338313361_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Fe5O12,spaceGroup:C2,id:mp-771453} |
| RD_579347075501_000 | computation | Reference Data From Materials Project: {formula:BaTl2O4,spaceGroup:Cmcm,id:mp-755315} |
| RD_579347464266_000 | computation | Reference Data From Materials Project: {formula:BaFe4O7,spaceGroup:P6_3/m,id:mp-540567} |
| RD_579348212605_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(CO3)4,spaceGroup:P1,id:mp-764946} |
| RD_579349786894_000 | computation | Reference Data From Materials Project: {formula:Cd2Fe(CN)6,spaceGroup:P-31m,id:mp-570514} |
| RD_579350135737_000 | computation | Reference Data From Materials Project: {formula:CaAsH5O6,spaceGroup:Cc,id:mp-754855} |
| RD_579350444961_000 | computation | Reference Data From Materials Project: {formula:Li2V2SnO6,spaceGroup:Cmce,id:mp-775067} |
| RD_579353803627_000 | computation | OV in AFLOW crystal prototype A3B7_mC20_12_ai_d3i (metal-oxide; O3V7, ICSD #77706). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_579375956136_000 | computation | Reference Data From Materials Project: {formula:SrTlPS4,spaceGroup:Pmcn,id:mp-17090} |
| RD_579385978467_000 | computation | FeNb in AFLOW crystal prototype A7B6_hR13_166_ah_3c (Fe7W6 mu-phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_579395771026_000 | computation | Reference Data From Materials Project: {formula:YbIn3,spaceGroup:Pm-3m,id:mp-20469} |
| RD_579432885384_000 | computation | Reference Data From Materials Project: {formula:CrAgO2,spaceGroup:R-3m,id:mp-19378} |
| RD_579462463179_000 | computation | Reference Data From Materials Project: {formula:HfMgRh2,spaceGroup:Fm-3m,id:mp-865050} |
| RD_579466510517_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P-1,id:mp-779470} |
| RD_579469644671_000 | computation | Reference Data From Materials Project: {formula:SmOs2,spaceGroup:P6_3/mmc,id:mp-570007} |
| RD_579471513267_000 | computation | Reference Data From Materials Project: {formula:Yb2Si2O7,spaceGroup:C2/m,id:mp-4300} |
| RD_579491000775_000 | computation | Reference Data From Materials Project: {formula:Er(FeB)2,spaceGroup:I4/mmm,id:mp-3190} |
| RD_579493693127_000 | computation | Reference Data From Materials Project: {formula:Gd2CI,spaceGroup:P6_3/mmc,id:mp-28724} |
| RD_579504214799_000 | computation | Reference Data From Materials Project: {formula:Cr3Cu(PO4)4,spaceGroup:Pm,id:mp-773405} |
| RD_579507501460_000 | computation | Reference Data From Materials Project: {formula:Er2Pt2O7,spaceGroup:Fd-3m,id:mp-756440} |
| RD_579515480353_000 | computation | Reference Data From Materials Project: {formula:SiSe2,spaceGroup:Imcb,id:mp-568264} |
| RD_579518403049_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_579519653080_000 | computation | Reference Data From Materials Project: {formula:Li2MnV3O8,spaceGroup:P2_12_12_1,id:mp-775492} |
| RD_579527945329_000 | computation | Reference Data From Materials Project: {formula:Ce4Al23Ni6,spaceGroup:C2/m,id:mp-582245} |
| RD_579553748077_000 | computation | Reference Data From Materials Project: {formula:LiLa2Os,spaceGroup:Fm-3m,id:mp-867813} |
| RD_579560673451_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_579579008547_000 | computation | Reference Data From Materials Project: {formula:CsDy(MoO4)2,spaceGroup:P2/c,id:mp-622861} |
| RD_579600623384_000 | computation | Reference Data From Materials Project: {formula:Sb2S2O,spaceGroup:P-1,id:mp-28711} |
| RD_579601922154_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:Pn-3m,id:mp-22891} |
| RD_579605697853_000 | computation | Reference Data From Materials Project: {formula:BaGdAuSe3,spaceGroup:Cmcm,id:mp-19942} |
| RD_579607959961_000 | computation | Reference Data From Materials Project: {formula:Cs2Al2Sb2O7,spaceGroup:P-3m1,id:mp-557359} |
| RD_579615355249_000 | computation | Reference Data From Materials Project: {formula:PmSbPd2,spaceGroup:Fm-3m,id:mp-862957} |
| RD_579626378308_000 | computation | Reference Data From Materials Project: {formula:NaTmS2,spaceGroup:R-3m,id:mp-9076} |
| RD_579666974829_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(BO3)2,spaceGroup:Pc,id:mp-759933} |
| RD_579680251732_000 | computation | Reference Data From Materials Project: {formula:TaPd3,spaceGroup:P6_3/mmc,id:mp-582360} |
| RD_579685791259_000 | computation | Reference Data From Materials Project: {formula:Li2MgCr3Se3(SO8)3,spaceGroup:P1,id:mp-773983} |
| RD_579699533056_000 | computation | Reference Data From Materials Project: {formula:TaTc,spaceGroup:Pm-3m,id:mp-11572} |
| RD_579714347689_000 | computation | Reference Data From Materials Project: {formula:Yb4LiGe4,spaceGroup:Pnam,id:mp-646071} |
| RD_579736473947_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Cc,id:mp-767212} |
| RD_579750326908_000 | computation | Reference Data From Materials Project: {formula:Cs3ScO3,spaceGroup:P2_1/c,id:mp-768976} |
| RD_579770758403_000 | computation | Reference Data From Materials Project: {formula:TbSiCu,spaceGroup:P6_3/mmc,id:mp-5514} |
| RD_579789507472_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_846886253377_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_846886253377_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_579790266385_000 | computation | Reference Data From Materials Project: {formula:URh3,spaceGroup:Pm-3m,id:mp-1150} |
| RD_579798762929_000 | computation | Reference Data From Materials Project: {formula:CoTe2O5,spaceGroup:Pnma,id:mp-781595} |
| RD_579813794958_000 | computation | Reference Data From Materials Project: {formula:NbIO2,spaceGroup:Pmcn,id:mp-557685} |
| RD_579827181430_000 | computation | Reference Data From Materials Project: {formula:Gd3ReO8,spaceGroup:P2_1/c,id:mp-30137} |
| RD_579842382166_000 | computation | Reference Data From Materials Project: {formula:Sc2CdS4,spaceGroup:Fd-3m,id:mp-10953} |
| RD_579842654259_000 | computation | Ce in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_579858011294_000 | computation | Reference Data From Materials Project: {formula:TaGe2,spaceGroup:P6_222,id:mp-7558} |
| RD_579863687135_000 | computation | BN in AFLOW crystal prototype AB_hR2_160_a_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_579878635720_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:C2/m,id:mp-764148} |
| RD_579882338431_000 | computation | Reference Data From Materials Project: {formula:Li2Al2FeO6,spaceGroup:C2,id:mp-770845} |
| RD_579891051193_000 | computation | Reference Data From Materials Project: {formula:Eu(SiPd)2,spaceGroup:I4/mmm,id:mp-20115} |
| RD_579898772235_000 | computation | Reference Data From Materials Project: {formula:FeH4S2NO8,spaceGroup:R3,id:mp-703668} |
| RD_579901351754_000 | computation | CrNi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_579910670339_000 | computation | Reference Data From Materials Project: {formula:LiFeP2H5O9,spaceGroup:Pn2_1a,id:mp-850377} |
| RD_579921336925_000 | computation | Reference Data From Materials Project: {formula:UCl3,spaceGroup:P6_3/m,id:mp-23208} |
| RD_579929028669_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:P6/mmm,id:mp-10861} |
| RD_579970454795_000 | computation | Reference Data From Materials Project: {formula:Ti3Cu,spaceGroup:Pm-3m,id:mp-11365} |
| RD_579979433557_000 | computation | SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_580000906334_000 | computation | Reference Data From Materials Project: {formula:NaBr,spaceGroup:Fm-3m,id:mp-22916} |
| RD_580042674631_000 | computation | Reference Data From Materials Project: {formula:Pr2SO2,spaceGroup:P-3m1,id:mp-3236} |
| RD_580050769823_000 | computation | Reference Data From Materials Project: {formula:Yb15C19,spaceGroup:P4/mnc,id:mp-15371} |
| RD_580060708757_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V2Cu3O16,spaceGroup:Cm,id:mp-849709} |
| RD_580065734361_000 | computation | Ti 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_580073926015_000 | computation | BN in AFLOW crystal prototype A13B2_hR15_166_a2h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_580091274680_000 | computation | Reference Data From Materials Project: {formula:Li3Cr4P2O8F9,spaceGroup:P2_1/m,id:mp-762697} |
| RD_580104382894_000 | computation | Reference Data From Materials Project: {formula:K4ZnP2,spaceGroup:R-3m,id:mp-11719} |
| RD_580113342201_000 | computation | Reference Data From Materials Project: {formula:La4Ni3O8,spaceGroup:I4/mmm,id:mp-566426} |
| RD_580135771594_000 | computation | Reference Data From Materials Project: {formula:Sr3(SiAs2)2,spaceGroup:C2/c,id:mp-11677} |
| RD_580136264501_000 | computation | CsI 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_580147170144_000 | computation | Reference Data From Materials Project: {formula:KYF4,spaceGroup:P3_1,id:mp-28726} |
| RD_580155144011_000 | computation | Reference Data From Materials Project: {formula:CoHCO3,spaceGroup:R-3,id:mp-600494} |
| RD_580163650041_000 | computation | Reference Data From Materials Project: {formula:TbBa2SbO6,spaceGroup:Fm-3m,id:mp-6265} |
| RD_580166966568_000 | computation | Reference Data From Materials Project: {formula:TiTe3O8,spaceGroup:Ia3,id:mp-5214} |
| RD_580172825815_000 | computation | Reference Data From Materials Project: {formula:In3SbTe2,spaceGroup:Pmmn,id:mp-676518} |
| RD_580184771948_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_930446853827_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_930446853827_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 6 x 6 x 6 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 108 irredundant k-points). |
| RD_580186417988_000 | computation | Reference Data From Materials Project: {formula:Ni2P2O7,spaceGroup:P2_1/c,id:mp-565747} |
| RD_580197512528_000 | computation | Reference Data From Materials Project: {formula:Li15Au4,spaceGroup:I-43d,id:mp-567395} |
| RD_580226863899_000 | computation | Reference Data From Materials Project: {formula:PmLiAu2,spaceGroup:Fm-3m,id:mp-862926} |
| RD_580234193188_000 | computation | Reference Data From Materials Project: {formula:Pd(AuF4)2,spaceGroup:P2_1/c,id:mp-8585} |
| RD_580236783594_000 | computation | Reference Data From Materials Project: {formula:Cs3TmO3,spaceGroup:P2_1/c,id:mp-756459} |
| RD_580254292273_000 | computation | Reference Data From Materials Project: {formula:CeInIr,spaceGroup:P-62m,id:mp-20449} |
| RD_580266295477_000 | computation | Reference Data From Materials Project: {formula:Ti2RePd,spaceGroup:Fm-3m,id:mp-865538} |
| RD_580277511257_000 | computation | Reference Data From Materials Project: {formula:Bi2Pt,spaceGroup:Pa3,id:mp-22864} |
| RD_580320056918_000 | computation | Reference Data From Materials Project: {formula:YH3(CO2)3,spaceGroup:R3m,id:mp-23664} |
| RD_580330593647_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-765950} |
| RD_580361559971_000 | computation | Reference Data From Materials Project: {formula:Mn(GaS2)2,spaceGroup:I-4,id:mp-20025} |
| RD_580371035011_000 | computation | Reference Data From Materials Project: {formula:Ti2MnOs,spaceGroup:Fm-3m,id:mp-865768} |
| RD_580375942506_000 | computation | CSi 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_580381262074_000 | computation | Reference Data From Materials Project: {formula:Ca9LaMn10O30,spaceGroup:P1,id:mp-706340} |
| RD_580391894015_000 | computation | Reference Data From Materials Project: {formula:Mg3BN3,spaceGroup:P6_3/mmc,id:mp-28955} |
| RD_580398204266_000 | computation | Reference Data From Materials Project: {formula:Li2Y5In9,spaceGroup:P4/nmm,id:mp-638690} |
| RD_580401387322_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo5P7O24,spaceGroup:P31c,id:mp-617548} |
| RD_580424815347_000 | computation | Reference Data From Materials Project: {formula:Li10Ti3Mn5O16,spaceGroup:P1,id:mp-765769} |
| RD_580427130489_000 | computation | Reference Data From Materials Project: {formula:Li5CoHO4,spaceGroup:Pnma,id:mp-778561} |
| RD_580428215223_000 | computation | Reference Data From Materials Project: {formula:ErIr2,spaceGroup:Fd-3m,id:mp-1495} |
| RD_580433175594_000 | computation | Reference Data From Materials Project: {formula:CsHg2Br5,spaceGroup:P2_1/m,id:mp-619510} |
| RD_580458400613_000 | computation | Reference Data From Materials Project: {formula:NdAgSn,spaceGroup:P6_3mc,id:mp-4808} |
| RD_580460364592_000 | computation | Reference Data From Materials Project: {formula:YAlPd,spaceGroup:P-62m,id:mp-12961} |
| RD_580468389082_000 | computation | FeO 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_580477518902_000 | computation | Reference Data From Materials Project: {formula:Hg2AsCl2,spaceGroup:C2/m,id:mp-28224} |
| RD_580493937449_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2FeO6,spaceGroup:P-1,id:mp-782636} |
| RD_580530424873_000 | computation | Reference Data From Materials Project: {formula:Zr5Re24,spaceGroup:I-43m,id:mp-1374} |
| RD_580558722569_000 | computation | Reference Data From Materials Project: {formula:Mg7Al22O40,spaceGroup:Cm,id:mp-530826} |
| RD_580583036272_000 | computation | Reference Data From Materials Project: {formula:TmSi2,spaceGroup:P6/mmm,id:mp-772} |
| RD_580607743430_000 | computation | Reference Data From Materials Project: {formula:Hf2CoP,spaceGroup:P2_1/m,id:mp-29154} |
| RD_580608801314_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Fe3(TeO8)2,spaceGroup:Cm,id:mp-773518} |
| RD_580611797841_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pb, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-20483) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_580612276914_000 | computation | Reference Data From Materials Project: {formula:Li4Nb(FeO4)3,spaceGroup:P2,id:mp-774238} |
| RD_580617872336_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_213270622870_000 and ClusterEnergyAndForces_6atom_Si__TE_213270622870_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_580623159896_000 | computation | Reference Data From Materials Project: {formula:BaPrO3,spaceGroup:R-3c,id:mp-6910} |
| RD_580640758427_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF3,spaceGroup:Pbnm,id:mp-778870} |
| RD_580642586499_000 | computation | Reference Data From Materials Project: {formula:Na3FeS3,spaceGroup:P2_1/c,id:mp-561456} |
| RD_580645438759_000 | computation | Reference Data From Materials Project: {formula:Pr4C2Cl5,spaceGroup:Immm,id:mp-570498} |
| RD_580649537770_000 | computation | Reference Data From Materials Project: {formula:Dy2Zn17,spaceGroup:R-3m,id:mp-30964} |
| RD_580663905800_000 | computation | Reference Data From Materials Project: {formula:Sr3Fe2O7,spaceGroup:I4/mmm,id:mp-18820} |
| RD_580674898181_000 | computation | Reference Data From Materials Project: {formula:GdInPd2,spaceGroup:Fm-3m,id:mp-624070} |
| RD_580690983250_000 | computation | Reference Data From Materials Project: {formula:Ca(PRh)2,spaceGroup:I4/mmm,id:mp-8580} |
| RD_580703108914_000 | computation | Reference Data From Materials Project: {formula:Li6Fe9CoO20,spaceGroup:Pm,id:mp-765392} |
| RD_580712243427_000 | computation | Reference Data From Materials Project: {formula:Tm(SiOs)2,spaceGroup:I4/mmm,id:mp-570217} |
| RD_580722225734_000 | computation | Reference Data From Materials Project: {formula:LiV2O2F3,spaceGroup:Cc,id:mp-765874} |
| RD_580738331479_000 | computation | Reference Data From Materials Project: {formula:Th3Sb4,spaceGroup:I-43d,id:mp-552} |
| RD_580748698043_000 | computation | Reference Data From Materials Project: {formula:H3N,spaceGroup:P2_13,id:mp-29145} |
| RD_580754401834_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:P4_2nm,id:mp-32959} |
| RD_580787878877_000 | computation | Reference Data From Materials Project: {formula:BaV2CuO7,spaceGroup:Pmcn,id:mp-561453} |
| RD_580789224715_000 | computation | Reference Data From Materials Project: {formula:Tb2(WO4)3,spaceGroup:P2_1/c,id:mp-770516} |
| RD_580790060947_000 | computation | Reference Data From Materials Project: {formula:LaOs2Rh,spaceGroup:Fm-3m,id:mp-631522} |
| RD_580827635306_000 | computation | Reference Data From Materials Project: {formula:Tm2OsPd,spaceGroup:Fm-3m,id:mp-865374} |
| RD_580854264323_000 | computation | Reference Data From Materials Project: {formula:Ta9(CoS3)2,spaceGroup:P-62m,id:mp-29580} |
| RD_580858959669_000 | computation | Reference Data From Materials Project: {formula:SrMg2Al6(Si3O10)3,spaceGroup:P1,id:mp-677497} |
| RD_580859605495_000 | computation | Reference Data From Materials Project: {formula:NiH20S2(NO7)2,spaceGroup:P2_1/c,id:mp-25776} |
| RD_580868319051_000 | computation | Reference Data From Materials Project: {formula:Mg3Au,spaceGroup:P6_3cm,id:mp-17783} |
| RD_580882786351_000 | computation | Reference Data From Materials Project: {formula:Cu2HgGeS4,spaceGroup:P2_1nm,id:mp-557574} |
| RD_580896979619_000 | computation | Reference Data From Materials Project: {formula:MnCd6O8,spaceGroup:Fm-3m,id:mp-761295} |
| RD_580917462686_000 | computation | Reference Data From Materials Project: {formula:U(TeO3)3,spaceGroup:Pa3,id:mp-554219} |
| RD_580934695731_000 | computation | Reference Data From Materials Project: {formula:CaS,spaceGroup:Fm-3m,id:mp-1672} |
| RD_580950205143_000 | computation | Reference Data From Materials Project: {formula:Ta5Sb4,spaceGroup:I4/m,id:mp-568221} |
| RD_580964456779_000 | computation | Reference Data From Materials Project: {formula:Ce9(Ni13P6)2,spaceGroup:P-6m2,id:mp-649704} |
| RD_580974997893_000 | computation | Reference Data From Materials Project: {formula:Sn2N2O,spaceGroup:P1,id:mp-762250} |
| RD_580987204948_000 | computation | Reference Data From Materials Project: {formula:Li2Cr(PO4)2,spaceGroup:P-3,id:mp-764976} |
| RD_581024914976_000 | computation | Reference Data From Materials Project: {formula:ScFe2,spaceGroup:Fd-3m,id:mp-540} |
| RD_581026087959_000 | computation | CdSe 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_581047403470_000 | computation | Reference Data From Materials Project: {formula:HgH3CSO3,spaceGroup:C2/c,id:mp-738615} |
| RD_581053208857_000 | computation | Reference Data From Materials Project: {formula:RbLiV(PO4)2,spaceGroup:P2_1/c,id:mp-764302} |
| RD_581065148486_000 | computation | Reference Data From Materials Project: {formula:Cr4FeCuS8,spaceGroup:F-43m,id:mp-6685} |
| RD_581084104520_000 | computation | Reference Data From Materials Project: {formula:ErZr11Si11PO48,spaceGroup:C222,id:mp-690951} |
| RD_581146892283_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764854} |
| RD_581148029848_000 | computation | Reference Data From Materials Project: {formula:YbHgPd2,spaceGroup:Fm-3m,id:mp-865766} |
| RD_581152429215_000 | computation | Reference Data From Materials Project: {formula:VS2,spaceGroup:P1,id:mp-849087} |
| RD_581185564731_000 | computation | Reference Data From Materials Project: {formula:Li2Ni2BiO6,spaceGroup:Cmce,id:mp-772569} |
| RD_581191368469_000 | computation | Reference Data From Materials Project: {formula:KMnCl3,spaceGroup:Pbnm,id:mp-23049} |
| RD_581194838797_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:I-4,id:mp-765859} |
| RD_581205454007_000 | computation | Reference Data From Materials Project: {formula:TaB2,spaceGroup:P6/mmm,id:mp-1108} |
| RD_581210789287_000 | computation | Reference Data From Materials Project: {formula:NaCl,spaceGroup:Fm-3m,id:mp-22862} |
| RD_581213701928_000 | computation | Reference Data From Materials Project: {formula:Tm2C3,spaceGroup:I-43d,id:mp-9545} |
| RD_581215637125_000 | computation | Reference Data From Materials Project: {formula:Sm5Co2,spaceGroup:C2/c,id:mp-7317} |
| RD_581217120322_000 | computation | Reference Data From Materials Project: {formula:RbCdH2I3O,spaceGroup:Cc,id:mp-634062} |
| RD_581235229502_000 | computation | Reference Data From Materials Project: {formula:U(HO2)2,spaceGroup:Pbca,id:mp-510128} |
| RD_581243123051_000 | computation | Reference Data From Materials Project: {formula:SbIF10,spaceGroup:Ibca,id:mp-30214} |
| RD_581251619056_000 | computation | Reference Data From Materials Project: {formula:Nd2TiO5,spaceGroup:Pmnb,id:mp-17904} |
| RD_581253667757_000 | computation | Reference Data From Materials Project: {formula:Tl3AsO4,spaceGroup:P6_3,id:mp-15573} |
| RD_581283970066_000 | computation | Reference Data From Materials Project: {formula:Mg44Ir7,spaceGroup:F-43m,id:mp-569273} |
| RD_581308208868_000 | computation | Reference Data From Materials Project: {formula:TiBr2,spaceGroup:P-3m1,id:mp-27785} |
| RD_581325532783_000 | computation | Reference Data From Materials Project: {formula:Li2Mn7(P2O7)4,spaceGroup:C222_1,id:mp-781184} |
| RD_581373198191_000 | computation | Reference Data From Materials Project: {formula:Li2AcSn,spaceGroup:Fm-3m,id:mp-865913} |
| RD_581375069685_000 | computation | Reference Data From Materials Project: {formula:ZnCoP2O7,spaceGroup:P2_1/c,id:mp-651970} |
| RD_581384040698_000 | computation | Reference Data From Materials Project: {formula:Ce(SiAu2)2,spaceGroup:P-4m2,id:mp-601420} |
| RD_581395160890_000 | computation | Reference Data From Materials Project: {formula:Pr4Sb3,spaceGroup:I-43d,id:mp-1484} |
| RD_581428534835_000 | computation | Reference Data From Materials Project: {formula:HPb3ClO3,spaceGroup:Pmc2_1,id:mp-699229} |
| RD_581430577900_000 | computation | Reference Data From Materials Project: {formula:Na3(Pt3O4)4,spaceGroup:Fm3,id:mp-867673} |
| RD_581431574384_000 | computation | Reference Data From Materials Project: {formula:KCa12Si4S2O26F,spaceGroup:R-3m,id:mp-557227} |
| RD_581433609461_000 | computation | Reference Data From Materials Project: {formula:H4INO4,spaceGroup:I4_1/a,id:mp-24087} |
| RD_581435065399_000 | computation | Reference Data From Materials Project: {formula:La3(OsO5)2,spaceGroup:C2/m,id:mp-27330} |
| RD_581437930198_000 | computation | Reference Data From Materials Project: {formula:ZrCuF3,spaceGroup:P1,id:mp-677041} |
| RD_581444278888_000 | computation | MoS in AFLOW crystal prototype A15B19_hP68_176_h2i_efh2i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_581446174775_000 | computation | Reference Data From Materials Project: {formula:Na2VO3,spaceGroup:Pnma,id:mp-851022} |
| RD_581446912437_000 | computation | Reference Data From Materials Project: {formula:LaTa2NO5,spaceGroup:P2_1,id:mp-776407} |
| RD_581453691212_000 | computation | Reference Data From Materials Project: {formula:Na2Si(H5O4)2,spaceGroup:P-1,id:mp-707840} |
| RD_581467153467_000 | computation | Reference Data From Materials Project: {formula:DyInAu,spaceGroup:P-62m,id:mp-22177} |
| RD_581478203022_000 | computation | Reference Data From Materials Project: {formula:TiPt3,spaceGroup:Pm-3m,id:mp-12107} |
| RD_581500057427_000 | computation | Reference Data From Materials Project: {formula:SbH3SO6,spaceGroup:P2_1/c,id:mp-720857} |
| RD_581509858104_000 | computation | Reference Data From Materials Project: {formula:Li5Ti2Mn3O10,spaceGroup:P1,id:mp-764051} |
| RD_581527584956_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Fd-3m,id:mp-66} |
| RD_581537238200_000 | computation | Reference Data From Materials Project: {formula:Fe3(PO4)2,spaceGroup:P2_1/c,id:mp-636647} |
| RD_581546013177_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:P-42_1c,id:mp-23195} |
| RD_581553258842_000 | computation | Reference Data From Materials Project: {formula:La2Al4O9,spaceGroup:Pbam,id:mp-768382} |
| RD_581554075666_000 | computation | Reference Data From Materials Project: {formula:NaH4IO2,spaceGroup:P-1,id:mp-696512} |
| RD_581556916965_000 | computation | Reference Data From Materials Project: {formula:Mn6Zn3O16,spaceGroup:P2_1,id:mp-774014} |
| RD_581568096857_000 | computation | Reference Data From Materials Project: {formula:BaH2N2O5,spaceGroup:P6_1,id:mp-541221} |
| RD_581581276432_000 | computation | Reference Data From Materials Project: {formula:Pr(MnSi)2,spaceGroup:I4/mmm,id:mp-5423} |
| RD_581582994370_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-850897} |
| RD_581591836450_000 | computation | NbNi in AFLOW crystal prototype A7B6_hR13_166_a3c_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': 2} |