An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_606877349017_000 | computation | Reference Data From Materials Project: {formula:K(BH)3,spaceGroup:Fm-3m,id:mp-23950} |
| RD_606891421752_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:Pc,id:mp-762707} |
| RD_606919266706_000 | computation | Reference Data From Materials Project: {formula:Na5NiSO2,spaceGroup:P4/mmm,id:mp-18912} |
| RD_606922788498_000 | computation | Reference Data From Materials Project: {formula:Cs2ThCl6,spaceGroup:P-3m1,id:mp-27501} |
| RD_606924383037_000 | computation | Reference Data From Materials Project: {formula:Mg2Pd,spaceGroup:Fd-3m,id:mp-18316} |
| RD_606926788191_000 | computation | Reference Data From Materials Project: {formula:Cr2(Bi2O5)3,spaceGroup:Ccc2,id:mp-542196} |
| RD_606927699632_000 | computation | Reference Data From Materials Project: {formula:LiH2BrO,spaceGroup:Cmcm,id:mp-754153} |
| RD_606938510372_000 | computation | CdHg in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_606952359739_000 | computation | Reference Data From Materials Project: {formula:ZnH12N4Cl4O3,spaceGroup:Pnma,id:mp-762311} |
| RD_606953081487_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P2_1/c,id:mp-504382} |
| RD_606962946379_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_606969247891_000 | computation | Reference Data From Materials Project: {formula:Dy2Sb2O7,spaceGroup:Ibmm,id:mp-769128} |
| RD_606970128662_000 | computation | Reference Data From Materials Project: {formula:TlBTe2,spaceGroup:F-43m,id:mp-631520} |
| RD_606987228762_000 | computation | Reference Data From Materials Project: {formula:NiP2O7,spaceGroup:P2_1/c,id:mp-32381} |
| RD_606988528401_000 | computation | Reference Data From Materials Project: {formula:Li5TiV3O8,spaceGroup:Cm,id:mp-763961} |
| RD_606988864798_000 | computation | Reference Data From Materials Project: {formula:LiSn2P3O10,spaceGroup:P2_1/m,id:mp-673134} |
| RD_606990699220_000 | computation | Reference Data From Materials Project: {formula:NaCaBeSi2O6F,spaceGroup:P2_12_12_1,id:mp-560721} |
| RD_606998333275_000 | computation | Reference Data From Materials Project: {formula:Ho3SiCuSe7,spaceGroup:P6_3,id:mp-571468} |
| RD_607002576502_000 | computation | Reference Data From Materials Project: {formula:Nb3Ir,spaceGroup:Pm-3n,id:mp-1458} |
| RD_607011335728_000 | computation | Reference Data From Materials Project: {formula:KHO,spaceGroup:P2_1/c,id:mp-642817} |
| RD_607013643786_000 | computation | Reference Data From Materials Project: {formula:CuSnF6,spaceGroup:R-3,id:mp-13906} |
| RD_607014712356_000 | computation | Reference Data From Materials Project: {formula:Cd(InSe2)2,spaceGroup:P-42m,id:mp-568032} |
| RD_607111492830_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_607130216135_000 | computation | Reference Data From Materials Project: {formula:RbHoHS2O9,spaceGroup:P2_1/c,id:mp-761809} |
| RD_607136496037_000 | computation | Reference Data From Materials Project: {formula:KZrP2HO8,spaceGroup:P2/c,id:mp-541071} |
| RD_607144589535_000 | computation | Reference Data From Materials Project: {formula:ScRh3C,spaceGroup:Pm-3m,id:mp-10712} |
| RD_607149571505_000 | computation | Reference Data From Materials Project: {formula:RbHgF3,spaceGroup:Pm-3m,id:mp-7482} |
| RD_607159722600_000 | computation | Reference Data From Materials Project: {formula:VAgO3,spaceGroup:C2/c,id:mp-624691} |
| RD_607169791232_000 | computation | Reference Data From Materials Project: {formula:Al23V4,spaceGroup:P6_3/mmc,id:mp-30335} |
| RD_607178522166_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_607201508242_000 | computation | CuTi in AFLOW crystal prototype A4B_oP20_62_4c_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_607205374171_000 | computation | Reference Data From Materials Project: {formula:In3Au7,spaceGroup:P-3,id:mp-567550} |
| RD_607208835391_000 | computation | Reference Data From Materials Project: {formula:Ce5Al2Ru3,spaceGroup:I2_13,id:mp-865967} |
| RD_607239212150_000 | computation | Reference Data From Materials Project: {formula:Sr2YCu3(PbO4)2,spaceGroup:Pb2_1m,id:mp-578628} |
| RD_607240585476_000 | computation | H in AFLOW crystal prototype A_tP1_123_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_607268259656_000 | computation | Reference Data From Materials Project: {formula:LiDySe2,spaceGroup:R-3m,id:mp-15795} |
| RD_607271985694_000 | computation | Reference Data From Materials Project: {formula:V5As3,spaceGroup:Pcmn,id:mp-505541} |
| RD_607283695164_000 | computation | Reference Data From Materials Project: {formula:MoCl3,spaceGroup:P-31c,id:mp-684640} |
| RD_607306289198_000 | computation | Reference Data From Materials Project: {formula:LiUO3,spaceGroup:Pm-3m,id:mp-545712} |
| RD_607324694079_000 | computation | Reference Data From Materials Project: {formula:TePbF6,spaceGroup:P2_1/c,id:mp-29178} |
| RD_607336810099_000 | computation | Reference Data From Materials Project: {formula:Rb4Nb2Si8O23,spaceGroup:P-1,id:mp-542121} |
| RD_607341767403_000 | computation | Reference Data From Materials Project: {formula:FeH44C12(N5O8)2,spaceGroup:P-1,id:mp-566863} |
| RD_607344258884_000 | computation | Reference Data From Materials Project: {formula:Dy(ClO4)3,spaceGroup:R3c,id:mp-768166} |
| RD_607364743665_000 | computation | Reference Data From Materials Project: {formula:NaNiP2HO7,spaceGroup:P1,id:mp-743636} |
| RD_607367933004_000 | computation | Reference Data From Materials Project: {formula:PNO,spaceGroup:I2_12_12_1,id:mp-753671} |
| RD_607377279981_000 | computation | Reference Data From Materials Project: {formula:YbCuBi,spaceGroup:P6_3mc,id:mp-22953} |
| RD_607381183648_000 | computation | Reference Data From Materials Project: {formula:Pd3Pb,spaceGroup:Pm-3m,id:mp-20849} |
| RD_607384124707_000 | computation | Reference Data From Materials Project: {formula:Ca(AgGe)2,spaceGroup:I4/mmm,id:mp-7878} |
| RD_607386727146_000 | computation | Reference Data From Materials Project: {formula:LiCu4(PO4)3,spaceGroup:Pnma,id:mp-504260} |
| RD_607431009056_000 | computation | Reference Data From Materials Project: {formula:BaNa2Mg(PO4)2,spaceGroup:P-3,id:mp-861906} |
| RD_607432807603_000 | computation | Reference Data From Materials Project: {formula:BaZnSi,spaceGroup:P6_3/mmc,id:mp-31147} |
| RD_607454363607_000 | computation | Reference Data From Materials Project: {formula:ZrH,spaceGroup:P4_2/mmc,id:mp-697179} |
| RD_607468879797_000 | computation | Reference Data From Materials Project: {formula:NaRuO2,spaceGroup:R-3m,id:mp-7240} |
| RD_607469039730_000 | computation | Reference Data From Materials Project: {formula:Tl2BiP2S7,spaceGroup:C2/c,id:mp-559093} |
| RD_607476231457_000 | computation | Reference Data From Materials Project: {formula:LiAsPd2,spaceGroup:Fm-3m,id:mp-862321} |
| RD_607497589492_000 | computation | Reference Data From Materials Project: {formula:La2Te3MoO12,spaceGroup:Pnma,id:mp-565440} |
| RD_607498123889_000 | computation | Reference Data From Materials Project: {formula:K2MgF4,spaceGroup:I4/mmm,id:mp-31212} |
| RD_607501560866_000 | computation | Reference Data From Materials Project: {formula:CoH16C4(NCl2)2,spaceGroup:P2_1/c,id:mp-600196} |
| RD_607502834893_000 | computation | Reference Data From Materials Project: {formula:BaLi2NiO3,spaceGroup:P2_1/c,id:mp-777137} |
| RD_607503406104_000 | computation | Reference Data From Materials Project: {formula:NbTe2,spaceGroup:C2/m,id:mp-11675} |
| RD_607508135398_000 | computation | Reference Data From Materials Project: {formula:NdAl,spaceGroup:Pm-3m,id:mp-12793} |
| RD_607536812487_000 | computation | Reference Data From Materials Project: {formula:Ba2MgReO6,spaceGroup:Fm-3m,id:mp-22441} |
| RD_607542559095_000 | computation | Reference Data From Materials Project: {formula:TiBeRh2,spaceGroup:Fm-3m,id:mp-866143} |
| RD_607551862624_000 | computation | Reference Data From Materials Project: {formula:Cs3ZnCl5,spaceGroup:I4/mcm,id:mp-570262} |
| RD_607559518867_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:Im-3m,id:mp-7162} |
| RD_607565616948_000 | computation | Reference Data From Materials Project: {formula:TbSr2ReO6,spaceGroup:Fm-3m,id:mp-13937} |
| RD_607603959919_000 | computation | Reference Data From Materials Project: {formula:NaFePCO7,spaceGroup:P2_1,id:mp-769633} |
| RD_607620314632_000 | computation | Reference Data From Materials Project: {formula:Tb(GaFe)6,spaceGroup:Immm,id:mp-645166} |
| RD_607631665381_000 | computation | Reference Data From Materials Project: {formula:Li4V(TeO4)3,spaceGroup:P2,id:mp-779999} |
| RD_607668530528_000 | computation | Reference Data From Materials Project: {formula:Er(CrSi)2,spaceGroup:I4/mmm,id:mp-12082} |
| RD_607687697327_000 | computation | Reference Data From Materials Project: {formula:Na2Al2Si3(HO3)4,spaceGroup:P1,id:mp-684868} |
| RD_607719433141_000 | computation | Reference Data From Materials Project: {formula:Y2BeO4,spaceGroup:Pmcn,id:mp-5905} |
| RD_607722325844_000 | computation | Reference Data From Materials Project: {formula:KUO3,spaceGroup:Pm-3m,id:mp-4126} |
| RD_607768821703_000 | computation | Reference Data From Materials Project: {formula:MnH12(C2N5)2,spaceGroup:P2_1,id:mp-600226} |
| RD_607773970986_000 | computation | Reference Data From Materials Project: {formula:NdVO3,spaceGroup:Pm-3m,id:mp-19253} |
| RD_607797618823_000 | computation | Reference Data From Materials Project: {formula:CaMn7O12,spaceGroup:Im3,id:mp-541644} |
| RD_607803011911_000 | computation | Reference Data From Materials Project: {formula:LiCuH4Cl3O2,spaceGroup:P2_1/c,id:mp-722280} |
| RD_607823938557_000 | computation | Reference Data From Materials Project: {formula:Li4MnSb2WO12,spaceGroup:P1,id:mp-763536} |
| RD_607825417706_000 | computation | Reference Data From Materials Project: {formula:EuYSi4N7,spaceGroup:P6_3mc,id:mp-22517} |
| RD_607834733684_000 | computation | Reference Data From Materials Project: {formula:TiGe2,spaceGroup:Fddd,id:mp-567889} |
| RD_607835129960_000 | computation | Reference Data From Materials Project: {formula:Na3GaB4O9,spaceGroup:P2_1/m,id:mp-766463} |
| RD_607849327409_000 | computation | Reference Data From Materials Project: {formula:PmCdPd2,spaceGroup:Fm-3m,id:mp-862898} |
| RD_607861310060_000 | computation | Reference Data From Materials Project: {formula:ErCdRh2,spaceGroup:Fm-3m,id:mp-863739} |
| RD_607868785750_000 | computation | Reference Data From Materials Project: {formula:Li24MnCr11O36,spaceGroup:C2,id:mp-770667} |
| RD_607874618948_000 | computation | Reference Data From Materials Project: {formula:Fe15Co,spaceGroup:Pm-3m,id:mp-18695} |
| RD_607877955406_000 | computation | Reference Data From Materials Project: {formula:Pm2LiSi,spaceGroup:Fm-3m,id:mp-863697} |
| RD_607895199682_000 | computation | Reference Data From Materials Project: {formula:K3Lu(PO4)2,spaceGroup:P-3,id:mp-18150} |
| RD_607897772435_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:C2,id:mp-550498} |
| RD_607905948861_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:P6/mmm,id:mp-632864} |
| RD_607911101538_000 | computation | Reference Data From Materials Project: {formula:PrBiO4,spaceGroup:P2_1/c,id:mp-756241} |
| RD_607919389161_000 | computation | Reference Data From Materials Project: {formula:CsAlCuF6,spaceGroup:Pnma,id:mp-510370} |
| RD_607922489789_000 | computation | Reference Data From Materials Project: {formula:Li3CrFe3O8,spaceGroup:P6_3mc,id:mp-763933} |
| RD_607979036500_000 | computation | Reference Data From Materials Project: {formula:Ru3Ir,spaceGroup:P6_3/mmc,id:mp-862620} |
| RD_607993616495_000 | computation | Reference Data From Materials Project: {formula:TbF3,spaceGroup:Pbnm,id:mp-11347} |
| RD_608026364902_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_608031045047_000 | computation | Reference Data From Materials Project: {formula:NbCoP,spaceGroup:Pmnb,id:mp-21449} |
| RD_608041053125_000 | computation | Reference Data From Materials Project: {formula:NdAlO3,spaceGroup:Pm-3m,id:mp-14254} |
| RD_608050511261_000 | computation | Reference Data From Materials Project: {formula:TiNiO3,spaceGroup:R-3,id:mp-18732} |
| RD_608063097852_000 | computation | Reference Data From Materials Project: {formula:KV3(SeO6)2,spaceGroup:P6_3,id:mp-559650} |
| RD_608066494690_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_608120856631_000 | computation | Reference Data From Materials Project: {formula:CoSi2,spaceGroup:Fm-3m,id:mp-2379} |
| RD_608123465761_000 | computation | Reference Data From Materials Project: {formula:NbSnRh,spaceGroup:F-43m,id:mp-30796} |
| RD_608125437118_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2P2O8F3,spaceGroup:Pnnm,id:mp-763737} |
| RD_608142515395_000 | computation | Reference Data From Materials Project: {formula:H24C8S(NO2)2,spaceGroup:P4_2/nmc,id:mp-707249} |
| RD_608183051521_000 | computation | Reference Data From Materials Project: {formula:Er2RuIr,spaceGroup:Fm-3m,id:mp-867214} |
| RD_608189403515_000 | computation | Reference Data From Materials Project: {formula:SrP3,spaceGroup:C2/m,id:mp-11108} |
| RD_608214897171_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:Pna2_1,id:mp-770780} |
| RD_608220599308_000 | computation | Reference Data From Materials Project: {formula:FeSbPt,spaceGroup:P2_13,id:mp-669307} |
| RD_608253172093_000 | computation | Reference Data From Materials Project: {formula:NaN3,spaceGroup:R-3m,id:mp-22003} |
| RD_608351586398_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4F,spaceGroup:Pc,id:mp-763325} |
| RD_608354480670_000 | computation | Reference Data From Materials Project: {formula:EuVO4,spaceGroup:I4_1/amd,id:mp-505290} |
| RD_608358118019_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:Pbam,id:mp-777018} |
| RD_608360592903_000 | computation | Reference Data From Materials Project: {formula:SnH16C4(NCl3)2,spaceGroup:Pmnn,id:mp-570712} |
| RD_608385791045_000 | computation | Reference Data From Materials Project: {formula:TiMn2O6,spaceGroup:C2/m,id:mp-775831} |
| RD_608392906095_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_608394584188_000 | computation | Reference Data From Materials Project: {formula:CsLiF2,spaceGroup:C2/c,id:mp-7594} |
| RD_608401123332_000 | computation | Reference Data From Materials Project: {formula:SmFe2,spaceGroup:Fd-3m,id:mp-1729} |
| RD_608421224047_000 | computation | Reference Data From Materials Project: {formula:Nb6Fe16Si7,spaceGroup:Fm-3m,id:mp-542995} |
| RD_608434717076_000 | computation | Reference Data From Materials Project: {formula:Li2TiV3O8,spaceGroup:C2/m,id:mp-769560} |
| RD_608437526165_000 | computation | Reference Data From Materials Project: {formula:Li8Ti15O32,spaceGroup:R3m,id:mp-759713} |
| RD_608466917712_000 | computation | Reference Data From Materials Project: {formula:USb2Au,spaceGroup:P4/nmm,id:mp-510574} |
| RD_608468033561_000 | computation | Reference Data From Materials Project: {formula:Na4CoO4,spaceGroup:P-1,id:mp-31593} |
| RD_608470531250_000 | computation | Reference Data From Materials Project: {formula:Th3Ga2,spaceGroup:P4/mbm,id:mp-30670} |
| RD_608484440547_000 | computation | Reference Data From Materials Project: {formula:Zn11Rh2,spaceGroup:I-43m,id:mp-13448} |
| RD_608493668197_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_608497631504_000 | computation | Reference Data From Materials Project: {formula:LaCuTeS,spaceGroup:P2_1/c,id:mp-10288} |
| RD_608511706013_000 | computation | Reference Data From Materials Project: {formula:Sc2CuOs,spaceGroup:Fm-3m,id:mp-867802} |
| RD_608550954684_000 | computation | Reference Data From Materials Project: {formula:Ti14O7F60,spaceGroup:P1,id:mp-685511} |
| RD_608553691245_000 | computation | Reference Data From Materials Project: {formula:Ba4Lu6O13,spaceGroup:P1,id:mp-772740} |
| RD_608556469957_000 | computation | Reference Data From Materials Project: {formula:Na2Ga11O17,spaceGroup:P2_1/m,id:mp-762052} |
| RD_608563826986_000 | computation | Reference Data From Materials Project: {formula:NbNO,spaceGroup:C2/m,id:mp-754495} |
| RD_608575953629_000 | computation | Reference Data From Materials Project: {formula:ScPaRu2,spaceGroup:Fm-3m,id:mp-867804} |
| RD_608581525034_000 | computation | Reference Data From Materials Project: {formula:Zr2Np,spaceGroup:P6/mmm,id:mp-12707} |
| RD_608583981155_000 | computation | Reference Data From Materials Project: {formula:Li9Ga3P8O29,spaceGroup:P-3c1,id:mp-560058} |
| RD_608593089622_000 | computation | Reference Data From Materials Project: {formula:U(SiRh)2,spaceGroup:I4/mmm,id:mp-5556} |
| RD_608610707292_000 | computation | Reference Data From Materials Project: {formula:LiNi2OF3,spaceGroup:Im2m,id:mp-766749} |
| RD_608618221612_000 | computation | Reference Data From Materials Project: {formula:InGaS3,spaceGroup:P6_1,id:mp-504951} |
| RD_608626603768_000 | computation | Reference Data From Materials Project: {formula:CdMoO4,spaceGroup:I4_1/a,id:mp-19039} |
| RD_608629844805_000 | computation | Reference Data From Materials Project: {formula:RbCuF3,spaceGroup:I4/mcm,id:mp-8858} |
| RD_608643124064_000 | computation | Reference Data From Materials Project: {formula:LiV2(CO3)4,spaceGroup:P-1,id:mp-763717} |
| RD_608667036908_000 | computation | Reference Data From Materials Project: {formula:Hg2SeO3,spaceGroup:Ccm2_1,id:mp-555918} |
| RD_608695565101_000 | computation | Reference Data From Materials Project: {formula:V2Cu(PO5)2,spaceGroup:Pbca,id:mp-646720} |
| RD_608705780212_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:R3m,id:mp-7597} |
| RD_608745274588_000 | computation | Reference Data From Materials Project: {formula:Mg3NF3,spaceGroup:Pm-3m,id:mp-7604} |
| RD_608747316712_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_608766791233_000 | computation | Reference Data From Materials Project: {formula:YAl2Ni,spaceGroup:Cmcm,id:mp-13094} |
| RD_608788085864_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_608824441022_000 | computation | Reference Data From Materials Project: {formula:RbHo(PO3)4,spaceGroup:P2_1/c,id:mp-541167} |
| RD_608827408912_000 | computation | Reference Data From Materials Project: {formula:CaMnBi2,spaceGroup:P4/nmm,id:mp-611153} |
| RD_608832731449_000 | computation | Reference Data From Materials Project: {formula:Tb(Al2Fe)4,spaceGroup:I4/mmm,id:mp-3546} |
| RD_608837822293_000 | computation | Reference Data From Materials Project: {formula:Tb3(CuGe)4,spaceGroup:Immm,id:mp-3852} |
| RD_608849485261_000 | computation | Reference Data From Materials Project: {formula:Yb(As2Rh3)2,spaceGroup:P-6m2,id:mp-20082} |
| RD_608854215571_000 | computation | Reference Data From Materials Project: {formula:HoInAg2,spaceGroup:Fm-3m,id:mp-30342} |
| RD_608854462449_000 | computation | Reference Data From Materials Project: {formula:Sr(AgGe)2,spaceGroup:I4/mmm,id:mp-7879} |
| RD_608864985539_000 | computation | Reference Data From Materials Project: {formula:Li12FeNi3P4(CO7)4,spaceGroup:Pm,id:mp-767731} |
| RD_608868999135_000 | computation | Reference Data From Materials Project: {formula:Rb(ThSe3)2,spaceGroup:Immm,id:mp-9523} |
| RD_608873842467_000 | computation | Reference Data From Materials Project: {formula:SmCuS2,spaceGroup:P2_1/c,id:mp-5081} |
| RD_608893717743_000 | computation | Reference Data From Materials Project: {formula:GaCuCl4,spaceGroup:P-42c,id:mp-29362} |
| RD_608902800118_000 | computation | Reference Data From Materials Project: {formula:LiNi(SO4)2,spaceGroup:P1,id:mp-775498} |
| RD_608911149791_000 | computation | Reference Data From Materials Project: {formula:KLiBeF4,spaceGroup:P6_3,id:mp-6253} |
| RD_608922060312_000 | computation | Reference Data From Materials Project: {formula:V2Fe3Sb(PO4)6,spaceGroup:R3,id:mp-765993} |
| RD_608934611268_000 | computation | Reference Data From Materials Project: {formula:CoSi(CuS2)2,spaceGroup:I-42m,id:mp-11769} |
| RD_608962053356_000 | computation | Reference Data From Materials Project: {formula:Na3FeSiCO7,spaceGroup:P2_1/m,id:mp-771513} |
| RD_608977600625_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-762951} |
| RD_608980533746_000 | computation | Reference Data From Materials Project: {formula:FeNi(PO4)2,spaceGroup:P2_1/m,id:mp-774104} |
| RD_608984414420_000 | computation | Reference Data From Materials Project: {formula:Tl2PSe3,spaceGroup:P2_1/c,id:mp-28394} |
| RD_609002486724_000 | computation | Reference Data From Materials Project: {formula:NiPO4,spaceGroup:Pnma,id:mp-540008} |
| RD_609018840796_000 | computation | Reference Data From Materials Project: {formula:Lu3Ga5O12,spaceGroup:Ia-3d,id:mp-14134} |
| RD_609026321670_000 | computation | Reference Data From Materials Project: {formula:MgAs4,spaceGroup:P4_12_12,id:mp-7623} |
| RD_609029296812_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Pressure assumed to be standard; |
| RD_609032100046_000 | computation | Reference Data From Materials Project: {formula:Zr5AlNi4,spaceGroup:P4_2/m,id:mp-637263} |
| RD_609046275298_000 | computation | Reference Data From Materials Project: {formula:Nd3TaO7,spaceGroup:Ccmm,id:mp-31417} |
| RD_609063633134_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:R3,id:mp-770509} |
| RD_609072217109_000 | computation | Reference Data From Materials Project: {formula:VF4,spaceGroup:C2/c,id:mp-765926} |
| RD_609092901784_000 | computation | Reference Data From Materials Project: {formula:EuPb,spaceGroup:P4/mmm,id:mp-20394} |
| RD_609100860356_000 | computation | Reference Data From Materials Project: {formula:TeMoCl7O,spaceGroup:P2_1/c,id:mp-617022} |
| RD_609115427561_000 | computation | Reference Data From Materials Project: {formula:V2ReOs,spaceGroup:Fm-3m,id:mp-865497} |
| RD_609116858069_000 | computation | Reference Data From Materials Project: {formula:Rb6U(Mo2O9)2,spaceGroup:C2/c,id:mp-567287} |
| RD_609137427442_000 | computation | Reference Data From Materials Project: {formula:KSb(MoO4)2,spaceGroup:P-1,id:mp-618807} |
| RD_609145394830_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(PO4)2,spaceGroup:Pm,id:mp-775189} |
| RD_609150851266_000 | computation | Reference Data From Materials Project: {formula:Sb2S3,spaceGroup:Pmcn,id:mp-2809} |
| RD_609153530185_000 | computation | Reference Data From Materials Project: {formula:Na,spaceGroup:Im-3m,id:mp-127} |
| RD_609159709009_000 | computation | Reference Data From Materials Project: {formula:CsCd13,spaceGroup:Fm-3c,id:mp-1713} |
| RD_609194539896_000 | computation | Reference Data From Materials Project: {formula:Pm2PdPt,spaceGroup:Fm-3m,id:mp-863725} |
| RD_609201461463_000 | computation | Reference Data From Materials Project: {formula:Na2ScPCO7,spaceGroup:P2_1/m,id:mp-767518} |
| RD_609219534484_000 | computation | Reference Data From Materials Project: {formula:BaVS3,spaceGroup:C222_1,id:mp-555857} |
| RD_609224900784_000 | computation | Reference Data From Materials Project: {formula:LiTi(PO3)4,spaceGroup:C2/c,id:mp-765102} |
| RD_609225078697_000 | computation | Reference Data From Materials Project: {formula:Pm2LiGe,spaceGroup:Fm-3m,id:mp-861955} |
| RD_609266195325_000 | computation | Reference Data From Materials Project: {formula:TaSe2,spaceGroup:R3m,id:mp-13870} |
| RD_609270241914_000 | computation | Reference Data From Materials Project: {formula:PdO,spaceGroup:Pm-3m,id:mp-603251} |
| RD_609276553466_000 | computation | Reference Data From Materials Project: {formula:Sr2HgPb,spaceGroup:Fm-3m,id:mp-867207} |
| RD_609280492018_000 | computation | Reference Data From Materials Project: {formula:Li10Ti11Nb6O42,spaceGroup:P3,id:mp-767498} |
| RD_609285879455_000 | computation | Reference Data From Materials Project: {formula:Sr2LaCl7,spaceGroup:Pnma,id:mp-771833} |
| RD_609299972286_000 | computation | Reference Data From Materials Project: {formula:KCuTe,spaceGroup:P6_3/mmc,id:mp-7436} |
| RD_609310322616_000 | computation | Reference Data From Materials Project: {formula:Li2Ca,spaceGroup:Fd-3m,id:mp-11644} |
| RD_609314937447_000 | computation | Reference Data From Materials Project: {formula:Mg3B(HO2)3,spaceGroup:P6_3/m,id:mp-554719} |
| RD_609320474418_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_609327514098_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_12_12_1,id:mp-765024} |
| RD_609329137823_000 | computation | Reference Data From Materials Project: {formula:Yb5Au3,spaceGroup:I4/mcm,id:mp-568944} |
| RD_609361034838_000 | computation | Reference Data From Materials Project: {formula:Mo7S8,spaceGroup:P1,id:mp-673645} |
| RD_609381197074_000 | computation | Reference Data From Materials Project: {formula:BiF3,spaceGroup:P6_3/mmc,id:mp-685136} |
| RD_609386596624_000 | computation | Reference Data From Materials Project: {formula:Ba11(CdSb2)6,spaceGroup:C2/m,id:mp-570121} |
| RD_609387688492_000 | computation | Reference Data From Materials Project: {formula:MnH8(SO6)2,spaceGroup:C2/c,id:mp-779401} |
| RD_609407585125_000 | computation | Reference Data From Materials Project: {formula:IrOsW,spaceGroup:F-43m,id:mp-631311} |
| RD_609411876337_000 | computation | Reference Data From Materials Project: {formula:Ba2Nd2Si4O13,spaceGroup:P-1,id:mp-561462} |
| RD_609413505451_000 | computation | Reference Data From Materials Project: {formula:Zr6Al2Ni,spaceGroup:P-62m,id:mp-13092} |
| RD_609434662282_000 | computation | Reference Data From Materials Project: {formula:Sr(GeRh)2,spaceGroup:I4/mmm,id:mp-10697} |
| RD_609442142289_000 | computation | Reference Data From Materials Project: {formula:CrTe,spaceGroup:P6_3/mmc,id:mp-794} |
| RD_609444535316_000 | computation | Reference Data From Materials Project: {formula:NaScO2,spaceGroup:R-3m,id:mp-7914} |
| RD_609516763964_000 | computation | Reference Data From Materials Project: {formula:Sb3WC6O6F17,spaceGroup:P2_1,id:mp-699606} |
| RD_609529796810_000 | computation | Reference Data From Materials Project: {formula:CaHCl,spaceGroup:P4/nmm,id:mp-23859} |
| RD_609533134648_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Tl, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-151) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_609557299024_000 | computation | Reference Data From Materials Project: {formula:Li2ZnSn,spaceGroup:Fm-3m,id:mp-11490} |
| RD_609566342752_000 | computation | Reference Data From Materials Project: {formula:PaCl4,spaceGroup:I4_1/amd,id:mp-27291} |
| RD_609577471833_000 | computation | Reference Data From Materials Project: {formula:Li4FeTe(WO6)2,spaceGroup:P1,id:mp-771716} |
| RD_609578759384_000 | computation | Reference Data From Materials Project: {formula:NiTe,spaceGroup:R-3m,id:mp-10264} |
| RD_609589787875_000 | computation | Reference Data From Materials Project: {formula:Ba3SnO,spaceGroup:Pm-3m,id:mp-29243} |
| RD_609623111574_000 | computation | FeNi in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_609644212819_000 | computation | Reference Data From Materials Project: {formula:Ba8Mn8O23,spaceGroup:C2mm,id:mp-764369} |
| RD_609651986641_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:Ccmm,id:mp-853147} |
| RD_609678131143_000 | computation | Reference Data From Materials Project: {formula:Hg(ClO3)2,spaceGroup:P2_1,id:mp-761037} |
| RD_609680044688_000 | computation | Reference Data From Materials Project: {formula:UTe3,spaceGroup:P2_1/m,id:mp-8357} |
| RD_609683569521_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:C2/c,id:mp-773561} |
| RD_609684874473_000 | computation | Reference Data From Materials Project: {formula:K2TmPCO7,spaceGroup:P2_1/m,id:mp-772802} |
| RD_609725011155_000 | computation | Reference Data From Materials Project: {formula:LiAc2Ir,spaceGroup:Fm-3m,id:mp-862685} |
| RD_609736440663_000 | computation | Reference Data From Materials Project: {formula:LaRe2Ag,spaceGroup:F-43m,id:mp-631674} |
| RD_609739780031_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-772453} |
| RD_609748647005_000 | computation | Reference Data From Materials Project: {formula:Sr3CuRhO6,spaceGroup:C2/c,id:mp-18444} |
| RD_609770512234_000 | computation | Reference Data From Materials Project: {formula:Gd(BiO2)4,spaceGroup:Cm,id:mp-756698} |
| RD_609772189582_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:Pa3,id:mp-2633} |
| RD_609805985178_000 | computation | Reference Data From Materials Project: {formula:EuRh2,spaceGroup:Fd-3m,id:mp-623827} |
| RD_609820873297_000 | computation | Reference Data From Materials Project: {formula:Li2Si3O7,spaceGroup:Pcam,id:mp-555899} |
| RD_609872671425_000 | computation | Reference Data From Materials Project: {formula:NdNiGe2,spaceGroup:Cmcm,id:mp-5215} |
| RD_609875555322_000 | computation | Reference Data From Materials Project: {formula:NaMoP2O7,spaceGroup:P2_1/c,id:mp-25059} |
| RD_609877891220_000 | computation | Reference Data From Materials Project: {formula:CuW3Br7,spaceGroup:Pn3,id:mp-23370} |
| RD_609878806211_000 | computation | Reference Data From Materials Project: {formula:Si2H2O3,spaceGroup:P1,id:mp-627314} |
| RD_609880468992_000 | computation | Reference Data From Materials Project: {formula:LiBPt3,spaceGroup:P-62m,id:mp-28613} |
| RD_609886737371_000 | computation | Reference Data From Materials Project: {formula:Ba5Os3NO18,spaceGroup:P6_3cm,id:mp-628618} |
| RD_609894332889_000 | computation | Reference Data From Materials Project: {formula:Al5HO8,spaceGroup:P6_3mc,id:mp-696529} |
| RD_609902354535_000 | computation | Reference Data From Materials Project: {formula:Dy2InPd2,spaceGroup:P4/mbm,id:mp-20870} |
| RD_609922242059_000 | computation | Reference Data From Materials Project: {formula:SmSnAu,spaceGroup:P6_3mc,id:mp-4304} |
| RD_609946105600_000 | computation | Reference Data From Materials Project: {formula:SmRu2,spaceGroup:Fd-3m,id:mp-1720} |
| RD_609961759043_000 | computation | Reference Data From Materials Project: {formula:Yb3GeO,spaceGroup:C2/c,id:mp-865834} |
| RD_609970783769_000 | computation | Reference Data From Materials Project: {formula:Zn2In2S5,spaceGroup:P6_3mc,id:mp-560806} |
| RD_609974772844_000 | computation | Reference Data From Materials Project: {formula:Rb2Cu2SnS4,spaceGroup:Ibam,id:mp-18006} |
| RD_609978029682_000 | computation | Reference Data From Materials Project: {formula:V2(PO4)3,spaceGroup:P-1,id:mp-32469} |
| RD_609989973655_000 | computation | Reference Data From Materials Project: {formula:Na4CaSn6,spaceGroup:P6_3/mmc,id:mp-568234} |
| RD_610003373687_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb5O14,spaceGroup:Pmcb,id:mp-29970} |
| RD_610005495513_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-764084} |
| RD_610016108377_000 | computation | Reference Data From Materials Project: {formula:MgTe,spaceGroup:F-43m,id:mp-13033} |
| RD_610020730533_000 | computation | Reference Data From Materials Project: {formula:Yb(GdS2)2,spaceGroup:I-42d,id:mp-675856} |
| RD_610057131558_000 | computation | Reference Data From Materials Project: {formula:Li14Mn2S9,spaceGroup:P-3,id:mp-756198} |
| RD_610100468978_000 | computation | Reference Data From Materials Project: {formula:LuRh,spaceGroup:Pm-3m,id:mp-377} |
| RD_610101918779_000 | computation | Reference Data From Materials Project: {formula:NdSe,spaceGroup:Fm-3m,id:mp-1453} |
| RD_610117698867_000 | computation | MoPt in AFLOW crystal prototype AB2_oI6_71_a_e (MoPt2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_610125990645_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P2_1/c,id:mp-19283} |
| RD_610138339874_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P1,id:mp-776796} |
| RD_610155750286_000 | computation | Reference Data From Materials Project: {formula:Na3SbH18S4O9,spaceGroup:P2_13,id:mp-24440} |
| RD_610172069663_000 | computation | Reference Data From Materials Project: {formula:Na3H6S2NO10,spaceGroup:Cmc2_1,id:mp-720901} |
| RD_610187908146_000 | computation | Reference Data From Materials Project: {formula:ZrFe12Si2B,spaceGroup:I-43m,id:mp-667335} |
| RD_610191530041_000 | computation | Reference Data From Materials Project: {formula:Li5MnCr3O8,spaceGroup:P6_3mc,id:mp-765322} |
| RD_610193586630_000 | computation | Reference Data From Materials Project: {formula:TmRh2Pb,spaceGroup:Fm-3m,id:mp-865787} |
| RD_610208447056_000 | computation | Reference Data From Materials Project: {formula:AcCrO3,spaceGroup:Pm-3m,id:mp-866647} |
| RD_610225314610_000 | computation | Reference Data From Materials Project: {formula:Fe8N,spaceGroup:I4/mmm,id:mp-555} |
| RD_610250964002_000 | computation | Reference Data From Materials Project: {formula:H8C3N2O,spaceGroup:F2dd,id:mp-644330} |
| RD_610254270708_000 | computation | Reference Data From Materials Project: {formula:Li3CuS2,spaceGroup:I4_132,id:mp-753714} |
| RD_610273788842_000 | computation | Reference Data From Materials Project: {formula:FeSe,spaceGroup:P6_3/mmc,id:mp-1090} |
| RD_610292230383_000 | computation | Reference Data From Materials Project: {formula:K2ZnSiO4,spaceGroup:Pbc2_1,id:mp-541537} |
| RD_610297410507_000 | computation | Reference Data From Materials Project: {formula:GdCuAs2,spaceGroup:P4/nmm,id:mp-20188} |
| RD_610309506099_000 | computation | Reference Data From Materials Project: {formula:Cs3Mg2Cl7,spaceGroup:I4/mmm,id:mp-568137} |
| RD_610322410317_000 | computation | Reference Data From Materials Project: {formula:Ca5Ta4O15,spaceGroup:P-3m1,id:mp-769280} |
| RD_610340127082_000 | computation | Reference Data From Materials Project: {formula:Si3Ir,spaceGroup:P6_3mc,id:mp-569802} |
| RD_610345038473_000 | computation | GaN 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_610382375848_000 | computation | Reference Data From Materials Project: {formula:KSnF3,spaceGroup:P-1,id:mp-28774} |
| RD_610390607967_000 | computation | Reference Data From Materials Project: {formula:Na5FeO4,spaceGroup:Pbca,id:mp-764143} |
| RD_610430222132_000 | computation | CN in AFLOW crystal prototype AB2_oC12_36_a_2a (carbo-nitride; C1N2, ICSD #247680). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_610458902237_000 | computation | Reference Data From Materials Project: {formula:TbBr3,spaceGroup:P6_3/mmc,id:mp-867247} |
| RD_610474865790_000 | computation | Reference Data From Materials Project: {formula:BaAl9Ni2,spaceGroup:P6/mmm,id:mp-12549} |
| RD_610481113040_000 | computation | Reference Data From Materials Project: {formula:YbPO4,spaceGroup:I4_1/a,id:mp-12523} |
| RD_610503166076_000 | computation | Reference Data From Materials Project: {formula:K2PrPCO7,spaceGroup:P2_1/m,id:mp-772765} |
| RD_610508413356_000 | computation | Reference Data From Materials Project: {formula:MnFe(PO4)2,spaceGroup:Pnm2_1,id:mp-764402} |
| RD_610519623139_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P2_12_12_1,id:mp-625830} |
| RD_610534639334_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:C222_1,id:mp-863885} |
| RD_610543308153_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-763976} |
| RD_610553522196_000 | computation | Reference Data From Materials Project: {formula:TbPbAu,spaceGroup:F-43m,id:mp-30413} |
| RD_610577033954_000 | computation | Reference Data From Materials Project: {formula:K3TlF6,spaceGroup:Pn3,id:mp-27525} |
| RD_610656383812_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:Cc,id:mp-540164} |
| RD_610668786721_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:P2_1,id:mp-504340} |
| RD_610683107257_000 | computation | Reference Data From Materials Project: {formula:Nb3Tl2Br9,spaceGroup:C2/m,id:mp-541709} |
| RD_610692973318_000 | computation | Reference Data From Materials Project: {formula:Tc3P,spaceGroup:I-4,id:mp-17449} |
| RD_610700126989_000 | computation | Reference Data From Materials Project: {formula:Ce3MnBi5,spaceGroup:P6_3/mcm,id:mp-639263} |
| RD_610721140080_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P2_1/c,id:mp-757106} |
| RD_610755086356_000 | computation | Reference Data From Materials Project: {formula:LiVSiO5,spaceGroup:P2_1/m,id:mp-774113} |
| RD_610756145382_000 | computation | Reference Data From Materials Project: {formula:Ca(GaO2)2,spaceGroup:P2_1/c,id:mp-7367} |
| RD_610762355817_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1,id:mp-775396} |
| RD_610764511233_000 | computation | Reference Data From Materials Project: {formula:CrPd3,spaceGroup:Pm-3m,id:mp-865786} |
| RD_610797234976_000 | computation | Reference Data From Materials Project: {formula:CaRhF6,spaceGroup:R-3,id:mp-9928} |
| RD_610798425824_000 | computation | Reference Data From Materials Project: {formula:K2LiVPO6,spaceGroup:P2_1/c,id:mp-764301} |
| RD_610808943729_000 | computation | Reference Data From Materials Project: {formula:In(IO3)3,spaceGroup:P6_3,id:mp-23400} |
| RD_610811815093_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3O8,spaceGroup:Im2m,id:mp-771621} |
| RD_610855649202_000 | computation | Reference Data From Materials Project: {formula:V2SnO7,spaceGroup:Pa3,id:mp-773455} |
| RD_610868593104_000 | computation | Reference Data From Materials Project: {formula:Ta3TeI7,spaceGroup:P6_3mc,id:mp-29117} |
| RD_610872996880_000 | computation | Reference Data From Materials Project: {formula:Li6Fe5SbO12,spaceGroup:C2/m,id:mp-765615} |
| RD_610874702769_000 | computation | Reference Data From Materials Project: {formula:LiGaGe,spaceGroup:P6_3mc,id:mp-7874} |
| RD_610900518224_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:Pc,id:mp-779396} |
| RD_610932147118_000 | computation | Reference Data From Materials Project: {formula:Rb2PtSe2,spaceGroup:Immm,id:mp-8622} |
| RD_610941646920_000 | computation | Reference Data From Materials Project: {formula:Zr3Sn,spaceGroup:Pm-3n,id:mp-30876} |
| RD_610946045882_000 | computation | Reference Data From Materials Project: {formula:HfFe2,spaceGroup:P6_3/mmc,id:mp-956096} |
| RD_610967066733_000 | computation | CuTi in AFLOW crystal prototype AB_tP4_123_g_g (sc derivative). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_610969117908_000 | computation | Reference Data From Materials Project: {formula:Ca3Al4Si8(ClO12)2,spaceGroup:P1,id:mp-677067} |
| RD_610971070290_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_610994317675_000 | computation | Reference Data From Materials Project: {formula:CaAl4,spaceGroup:I4/mmm,id:mp-1749} |
| RD_611003325767_000 | computation | Reference Data From Materials Project: {formula:Sr5Al2F16,spaceGroup:Ccce,id:mp-29978} |
| RD_611051956529_000 | computation | Reference Data From Materials Project: {formula:K4LiH3(SO4)4,spaceGroup:P4_1,id:mp-709186} |
| RD_611061480473_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_611072807664_000 | computation | Reference Data From Materials Project: {formula:CaV2CoO7,spaceGroup:P2_1/c,id:mp-19632} |
| RD_611090639057_000 | computation | Reference Data From Materials Project: {formula:Eu(Na5Sn6)2,spaceGroup:I-43m,id:mp-638558} |
| RD_611109643948_000 | computation | Reference Data From Materials Project: {formula:La3ZrSb5,spaceGroup:P6_3/mcm,id:mp-9435} |
| RD_611122977075_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P312,id:mp-568230} |
| RD_611123456200_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_611126556558_000 | computation | Reference Data From Materials Project: {formula:CaAu2,spaceGroup:Imcm,id:mp-443} |
| RD_611130015570_000 | computation | Reference Data From Materials Project: {formula:SmMn4(CuO4)3,spaceGroup:Im3,id:mp-640848} |
| RD_611137576224_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P-1,id:mp-540462} |
| RD_611140581772_000 | computation | Reference Data From Materials Project: {formula:Sr(In4Rh)2,spaceGroup:Pmcb,id:mp-21756} |
| RD_611146810535_000 | computation | AlO 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_611146925887_000 | computation | Reference Data From Materials Project: {formula:Li2AgSb,spaceGroup:F-43m,id:mp-16238} |
| RD_611159226010_000 | computation | Reference Data From Materials Project: {formula:CsZn2P2HO8,spaceGroup:Ccme,id:mp-699213} |
| RD_611186507850_000 | computation | Reference Data From Materials Project: {formula:HCN,spaceGroup:Imm2,id:mp-644272} |
| RD_611188891738_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_611206457124_000 | computation | Reference Data From Materials Project: {formula:LuPS4,spaceGroup:P2_1/c,id:mp-30287} |
| RD_611221244543_000 | computation | Reference Data From Materials Project: {formula:Li3CrP2O9,spaceGroup:P2_1,id:mp-850889} |
| RD_611229943772_000 | computation | Reference Data From Materials Project: {formula:TmSnAu,spaceGroup:F-43m,id:mp-3462} |
| RD_611244376799_000 | computation | Reference Data From Materials Project: {formula:KPF6,spaceGroup:R-3m,id:mp-675569} |
| RD_611247617522_000 | computation | Reference Data From Materials Project: {formula:BaNi9As5,spaceGroup:P6_3/mmc,id:mp-540991} |
| RD_611291312565_000 | computation | Reference Data From Materials Project: {formula:NiMoP8,spaceGroup:P-31c,id:mp-5673} |
| RD_611299093498_000 | computation | Reference Data From Materials Project: {formula:Ti5(B6O13)2,spaceGroup:I4_1/acd,id:mp-684065} |
| RD_611316486622_000 | computation | Reference Data From Materials Project: {formula:Mn4CoO8,spaceGroup:C2/m,id:mp-770056} |
| RD_611323850157_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-771416} |
| RD_611325800868_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3(SnO5)2,spaceGroup:P-1,id:mp-763667} |
| RD_611385580833_000 | computation | Reference Data From Materials Project: {formula:La2GeI2,spaceGroup:P-3m1,id:mp-570597} |
| RD_611439428252_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-560725} |
| RD_611471530739_000 | computation | Reference Data From Materials Project: {formula:NaClO2,spaceGroup:C2/c,id:mp-30965} |
| RD_611481769682_000 | computation | Reference Data From Materials Project: {formula:CeHfO4,spaceGroup:Pmn2_1,id:mp-850866} |
| RD_611503842179_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:P6_3/mmc,id:mp-774712} |
| RD_611521183396_000 | computation | Reference Data From Materials Project: {formula:As3H9RhC3(ClO)3,spaceGroup:P2_1/c,id:mp-573080} |
| RD_611531186409_000 | computation | Reference Data From Materials Project: {formula:Mo5As4,spaceGroup:I4/m,id:mp-1743} |
| RD_611534568355_000 | computation | FeN in AFLOW crystal prototype A2B_mC18_5_3c_2ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_611576207980_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-849566} |
| RD_611576303478_000 | computation | Reference Data From Materials Project: {formula:H8Se2N2O5,spaceGroup:P2_12_12_1,id:mp-722865} |
| RD_611580507258_000 | computation | Reference Data From Materials Project: {formula:GdB2Rh3,spaceGroup:P6/mmm,id:mp-22117} |
| RD_611590090755_000 | computation | Reference Data From Materials Project: {formula:YOs2,spaceGroup:P6_3/mmc,id:mp-570670} |
| RD_611597503363_000 | computation | OTi in AFLOW crystal prototype A2B_oP24_61_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_611608577652_000 | computation | Reference Data From Materials Project: {formula:U3TiGe5,spaceGroup:P6_3/mcm,id:mp-541856} |
| RD_611609917427_000 | computation | Reference Data From Materials Project: {formula:V4O7,spaceGroup:P-1,id:mp-715493} |
| RD_611621516458_000 | computation | Reference Data From Materials Project: {formula:Ta(CoTe)2,spaceGroup:Pcmn,id:mp-653697} |
| RD_611625130219_000 | computation | Reference Data From Materials Project: {formula:Sb(PO3)4,spaceGroup:C222_1,id:mp-26542} |
| RD_611638306458_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_298657706611_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_298657706611_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_611646571135_000 | computation | Reference Data From Materials Project: {formula:Ba(C2N3)2,spaceGroup:Pmcn,id:mp-669448} |
| RD_611656450851_000 | computation | Reference Data From Materials Project: {formula:SmAg3,spaceGroup:Fm-3m,id:mp-862736} |
| RD_611662566317_000 | computation | OV in AFLOW crystal prototype A5B3_mP32_13_ef4g_ab2g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_611692830476_000 | computation | Reference Data From Materials Project: {formula:TbNi,spaceGroup:P2_1/m,id:mp-31139} |
| RD_611714118717_000 | computation | Reference Data From Materials Project: {formula:TbIr2,spaceGroup:Fd-3m,id:mp-2725} |
| RD_611743037314_000 | computation | Na in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_611748816329_000 | computation | Reference Data From Materials Project: {formula:Cr2(PO4)3,spaceGroup:P-1,id:mp-540317} |
| RD_611748929109_000 | computation | Reference Data From Materials Project: {formula:K2MnSO4F3,spaceGroup:Pnab,id:mp-19304} |
| RD_611748931692_000 | computation | FeO 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_611767403104_000 | computation | Reference Data From Materials Project: {formula:BaHoCo4O7,spaceGroup:P6_3mc,id:mp-19620} |
| RD_611787971107_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu3O5,spaceGroup:Cmmm,id:mp-552089} |
| RD_611864573732_000 | computation | Reference Data From Materials Project: {formula:RbErO2,spaceGroup:R-3m,id:mp-7477} |
| RD_611891253967_000 | computation | Reference Data From Materials Project: {formula:HoAu2,spaceGroup:I4/mmm,id:mp-990} |
| RD_611893713665_000 | computation | Reference Data From Materials Project: {formula:MoO3,spaceGroup:Pmcn,id:mp-510584} |
| RD_611898311033_000 | computation | Reference Data From Materials Project: {formula:LiCo3Sb(PO4)6,spaceGroup:P1,id:mp-764378} |
| RD_611919946090_000 | computation | Reference Data From Materials Project: {formula:Li4FeBi(TeO6)2,spaceGroup:P1,id:mp-776005} |
| RD_611921240451_000 | computation | Reference Data From Materials Project: {formula:UHg2,spaceGroup:P6/mmm,id:mp-1754} |
| RD_611940489055_000 | computation | Reference Data From Materials Project: {formula:Np3Te4,spaceGroup:I-43d,id:mp-568841} |
| RD_611942805882_000 | computation | Reference Data From Materials Project: {formula:Th7Fe3,spaceGroup:P6_3mc,id:mp-18014} |
| RD_611945946854_000 | computation | Reference Data From Materials Project: {formula:LiMnPO5,spaceGroup:P2_1/c,id:mp-761616} |
| RD_611975310165_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_612012332566_000 | computation | Reference Data From Materials Project: {formula:Sr(AsPd)2,spaceGroup:I4/mmm,id:mp-4370} |
| RD_612029222599_000 | computation | Reference Data From Materials Project: {formula:Ho(BO2)3,spaceGroup:Pmcn,id:mp-680713} |
| RD_612030649635_000 | computation | Reference Data From Materials Project: {formula:KTh2(PO4)3,spaceGroup:C2/c,id:mp-540876} |
| RD_612060472491_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3VO8,spaceGroup:P6_3mc,id:mp-771549} |
| RD_612072685694_000 | computation | Reference Data From Materials Project: {formula:Dy2Ge2O7,spaceGroup:P2_1/c,id:mp-752407} |
| RD_612099552619_000 | computation | Reference Data From Materials Project: {formula:Cu9S5,spaceGroup:P1,id:mp-685108} |
| RD_612119444325_000 | computation | Reference Data From Materials Project: {formula:RbVBr3,spaceGroup:P6_3/mmc,id:mp-570099} |
| RD_612140583996_000 | computation | Reference Data From Materials Project: {formula:Sb7Se8F35,spaceGroup:P2_1/c,id:mp-28684} |
| RD_612152974475_000 | computation | Reference Data From Materials Project: {formula:Na7Cr2O6,spaceGroup:C2/c,id:mp-850974} |
| RD_612159429015_000 | computation | Reference Data From Materials Project: {formula:HgF,spaceGroup:I4/mmm,id:mp-706} |
| RD_612161483810_000 | computation | Reference Data From Materials Project: {formula:PtBr3,spaceGroup:R-3,id:mp-23165} |
| RD_612164892311_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_612169641152_000 | computation | Reference Data From Materials Project: {formula:USO,spaceGroup:P4/nmm,id:mp-3263} |
| RD_612176676564_000 | computation | Reference Data From Materials Project: {formula:CaSb2,spaceGroup:P2_1/m,id:mp-7493} |
| RD_612178076966_000 | computation | Reference Data From Materials Project: {formula:HfMo2,spaceGroup:Fd-3m,id:mp-2363} |
| RD_612188251486_000 | computation | CaZn in AFLOW crystal prototype AB_oC8_63_c_c (CrB). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_612202088967_000 | computation | Reference Data From Materials Project: {formula:LiTm2Os,spaceGroup:Fm-3m,id:mp-867265} |
| RD_612208099407_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pmna,id:mp-667373} |
| RD_612210776289_000 | computation | Reference Data From Materials Project: {formula:Li2Ca,spaceGroup:P6_3/mmc,id:mp-570466} |
| RD_612216760688_000 | computation | Reference Data From Materials Project: {formula:Dy3Ni7B2,spaceGroup:P6_3/mmc,id:mp-18399} |
| RD_612217621165_000 | computation | Reference Data From Materials Project: {formula:K3La(PSe4)2,spaceGroup:P2_1/c,id:mp-542079} |
| RD_612241739060_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:Ia3,id:mp-752450} |
| RD_612249650090_000 | computation | Reference Data From Materials Project: {formula:Tl2GeS3,spaceGroup:P-1,id:mp-7277} |
| RD_612268969037_000 | computation | Reference Data From Materials Project: {formula:La3ReO8,spaceGroup:P2_1/m,id:mp-504831} |
| RD_612285450426_000 | computation | Reference Data From Materials Project: {formula:YbSmSe3,spaceGroup:Cmcm,id:mp-11788} |
| RD_612313575429_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(PO3)4,spaceGroup:P2_1/c,id:mp-757138} |
| RD_612350546042_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnOs,spaceGroup:Fm-3m,id:mp-867243} |
| RD_612369038185_000 | computation | Reference Data From Materials Project: {formula:Li2MnV2O6,spaceGroup:P-1,id:mp-762879} |
| RD_612396628149_000 | computation | Reference Data From Materials Project: {formula:Sb2ClO2F11,spaceGroup:P2_1/c,id:mp-558692} |
| RD_612401265802_000 | computation | Reference Data From Materials Project: {formula:Ba2NiF6,spaceGroup:I4/mmm,id:mp-556041} |
| RD_612410498398_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4O8,spaceGroup:R-3m,id:mp-774127} |
| RD_612413664665_000 | computation | Reference Data From Materials Project: {formula:H2O2,spaceGroup:P4_12_12,id:mp-23939} |
| RD_612417407763_000 | computation | Reference Data From Materials Project: {formula:KS2O3,spaceGroup:Cc,id:mp-541214} |
| RD_612469151089_000 | computation | Reference Data From Materials Project: {formula:TlCu3Se2,spaceGroup:C2/m,id:mp-8800} |
| RD_612470341804_000 | computation | Reference Data From Materials Project: {formula:LiAlCl4,spaceGroup:P2_1/c,id:mp-22983} |
| RD_612487463536_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3VO8,spaceGroup:R-3m,id:mp-764015} |
| RD_612490895670_000 | computation | Reference Data From Materials Project: {formula:Tm2Fe17,spaceGroup:P6_3/mmc,id:mp-30640} |
| RD_612493991103_000 | computation | Reference Data From Materials Project: {formula:TbAl4Ni,spaceGroup:Ccmm,id:mp-4353} |
| RD_612496048961_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3V3(CoO8)2,spaceGroup:Cm,id:mp-763698} |
| RD_612508530735_000 | computation | Reference Data From Materials Project: {formula:Cs2P3,spaceGroup:Fmmm,id:mp-14652} |
| RD_612509011568_000 | computation | Reference Data From Materials Project: {formula:PH2F3,spaceGroup:Ccm2_1,id:mp-29515} |
| RD_612517934522_000 | computation | Reference Data From Materials Project: {formula:La21Fe8Bi7C12,spaceGroup:Fm-3m,id:mp-647363} |
| RD_612526911900_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P2_1/c,id:mp-766774} |
| RD_612530294283_000 | computation | Reference Data From Materials Project: {formula:ZnBSe2,spaceGroup:F-43m,id:mp-631528} |
| RD_612536331654_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3NiO8,spaceGroup:C2/m,id:mp-767980} |
| RD_612541865315_000 | computation | Reference Data From Materials Project: {formula:P2SO3,spaceGroup:P2_1/c,id:mp-29006} |
| RD_612543419728_000 | computation | Reference Data From Materials Project: {formula:HgN6,spaceGroup:Pc2_1b,id:mp-569461} |
| RD_612553301502_000 | computation | Reference Data From Materials Project: {formula:Li4CrTe2WO12,spaceGroup:P1,id:mp-775509} |
| RD_612564968733_000 | computation | Reference Data From Materials Project: {formula:Pt3O4,spaceGroup:Pm-3n,id:mp-1604} |
| RD_612567012552_000 | computation | Reference Data From Materials Project: {formula:TbGa2Co3,spaceGroup:P6/mmm,id:mp-644529} |
| RD_612575907730_000 | computation | Reference Data From Materials Project: {formula:CsLuS2,spaceGroup:R-3m,id:mp-561619} |
| RD_612576994588_000 | computation | Reference Data From Materials Project: {formula:Sr2CuOsO6,spaceGroup:I4/m,id:mp-546295} |
| RD_612585560127_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P1,id:mp-705056} |
| RD_612588800027_000 | computation | Reference Data From Materials Project: {formula:H7C(NO)3,spaceGroup:P2_1/c,id:mp-557248} |
| RD_612607984680_000 | computation | Reference Data From Materials Project: {formula:Ca3(InNi2)4,spaceGroup:P6_3mc,id:mp-21677} |
| RD_612628647955_000 | computation | Reference Data From Materials Project: {formula:Li3NbO4,spaceGroup:I-43m,id:mp-31488} |
| RD_612656584664_000 | computation | Reference Data From Materials Project: {formula:Ta2NiSe5,spaceGroup:Cmcm,id:mp-541070} |
| RD_612670713724_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-775501} |
| RD_612681153461_000 | computation | Reference Data From Materials Project: {formula:Ca5MnPb3,spaceGroup:P6_3/mcm,id:mp-680842} |
| RD_612686944909_000 | computation | Reference Data From Materials Project: {formula:Gd2P4O13,spaceGroup:C2/c,id:mp-771342} |
| RD_612708736769_000 | computation | Reference Data From Materials Project: {formula:Y2AgRu,spaceGroup:Fm-3m,id:mp-865561} |
| RD_612709644583_000 | computation | Reference Data From Materials Project: {formula:Ca3N2,spaceGroup:P-3m1,id:mp-13147} |
| RD_612724948230_000 | computation | Reference Data From Materials Project: {formula:Rb(CO)2,spaceGroup:C2/m,id:mp-546810} |
| RD_612727007224_000 | computation | Reference Data From Materials Project: {formula:KTl2Bi,spaceGroup:Fm-3m,id:mp-866169} |
| RD_612736054392_000 | computation | Reference Data From Materials Project: {formula:ZrCdPd2,spaceGroup:Fm-3m,id:mp-864607} |
| RD_612737926383_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:P2_1/c,id:mp-766349} |
| RD_612744652591_000 | computation | Reference Data From Materials Project: {formula:EuTb2Se4,spaceGroup:Pmnb,id:mp-646337} |
| RD_612758095883_000 | computation | Reference Data From Materials Project: {formula:LiCoOF,spaceGroup:P4/nmm,id:mp-764215} |
| RD_612759479605_000 | computation | OSi in AFLOW crystal prototype A2B_tP24_125_efk_m. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_612768367432_000 | computation | Reference Data From Materials Project: {formula:ZnBi6P2(O7F)2,spaceGroup:C2/c,id:mp-561255} |
| RD_612775698529_000 | computation | Reference Data From Materials Project: {formula:CsC2S2N(O2F3)2,spaceGroup:C2/c,id:mp-573066} |
| RD_612777917794_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pc,id:mp-767068} |
| RD_612783801039_000 | computation | Reference Data From Materials Project: {formula:Cs2SrV4O12,spaceGroup:P4/mmm,id:mp-19411} |
| RD_612795786098_000 | computation | Reference Data From Materials Project: {formula:Li4V5O10,spaceGroup:P1,id:mp-762292} |
| RD_612814180104_000 | computation | Reference Data From Materials Project: {formula:LiCr2O4,spaceGroup:P1,id:mp-774032} |
| RD_612814750157_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_612830342432_000 | computation | Reference Data From Materials Project: {formula:Co21(B3Mo)2,spaceGroup:Fm-3m,id:mp-542728} |
| RD_612853449907_000 | computation | Reference Data From Materials Project: {formula:Ga2PbO4,spaceGroup:Cc,id:mp-561013} |
| RD_612857543292_000 | computation | Cu 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_612894175441_000 | computation | BrF in AFLOW crystal prototype AB5_oC24_36_a_3ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_612897130479_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_729668376840_000 and ClusterEnergyAndForces_5atom_Si__TE_729668376840_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_612930495390_000 | computation | Reference Data From Materials Project: {formula:SrPd5,spaceGroup:P6/mmm,id:mp-1260} |
| RD_612938127497_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb5O14,spaceGroup:Pcma,id:mp-556234} |
| RD_612938365556_000 | computation | Reference Data From Materials Project: {formula:Cd(GaO2)2,spaceGroup:P3m1,id:mp-531238} |
| RD_612950930428_000 | computation | Reference Data From Materials Project: {formula:Ce(BIr)2,spaceGroup:Fddd,id:mp-8680} |
| RD_612952229779_000 | computation | Reference Data From Materials Project: {formula:HfBeRh2,spaceGroup:Fm-3m,id:mp-865163} |
| RD_612953413128_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-853207} |
| RD_612953534031_000 | computation | Reference Data From Materials Project: {formula:BaAg(PO3)3,spaceGroup:P2_12_12_1,id:mp-10070} |
| RD_612967574066_000 | computation | Reference Data From Materials Project: {formula:Ca3WO6,spaceGroup:R-3,id:mp-781505} |
| RD_612972693412_000 | computation | Reference Data From Materials Project: {formula:LuPaRu2,spaceGroup:Fm-3m,id:mp-865639} |
| RD_612985869129_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-779834} |
| RD_612994191803_000 | computation | Reference Data From Materials Project: {formula:Mg2In,spaceGroup:P-62m,id:mp-31326} |
| RD_612999804050_000 | computation | Reference Data From Materials Project: {formula:YInNi,spaceGroup:P-62m,id:mp-672299} |
| RD_613004685388_000 | computation | Reference Data From Materials Project: {formula:CsPr9Nb(Br5N2)3,spaceGroup:P6_3/m,id:mp-568707} |
| RD_613014203559_000 | computation | Reference Data From Materials Project: {formula:LiAl2Pt,spaceGroup:Fm-3m,id:mp-30819} |
| RD_613032259560_000 | computation | Reference Data From Materials Project: {formula:Tb3CuGeS7,spaceGroup:P6_3,id:mp-557517} |
| RD_613043058561_000 | computation | Reference Data From Materials Project: {formula:TmInPd2,spaceGroup:Fm-3m,id:mp-567348} |
| RD_613048487262_000 | computation | Reference Data From Materials Project: {formula:Be(GaO2)2,spaceGroup:P3_2,id:mp-757917} |
| RD_613053034799_000 | computation | Reference Data From Materials Project: {formula:LiTaBe,spaceGroup:F-43m,id:mp-631449} |
| RD_613083406130_000 | computation | Reference Data From Materials Project: {formula:K2OsNCl5,spaceGroup:Pcmn,id:mp-640057} |
| RD_613086468531_000 | computation | OTa in AFLOW crystal prototype A5B2_mC28_15_e2f_f (O5Sb2 binary oxide (R. Friedrich), ICSD #1422). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_613092975053_000 | computation | Reference Data From Materials Project: {formula:SrSeO3,spaceGroup:Pcmn,id:mp-555098} |
| RD_613105031778_000 | computation | Reference Data From Materials Project: {formula:Eu(C2N3)3,spaceGroup:Ccmm,id:mp-637267} |
| RD_613137603045_000 | computation | Reference Data From Materials Project: {formula:Ba13Nb14O42,spaceGroup:P-1,id:mp-757571} |
| RD_613139808104_000 | computation | Reference Data From Materials Project: {formula:Zr(WO4)2,spaceGroup:P2_13,id:mp-18778} |
| RD_613145534499_000 | computation | Reference Data From Materials Project: {formula:LiMoO2,spaceGroup:R-3m,id:mp-19338} |
| RD_613162000130_000 | computation | Reference Data From Materials Project: {formula:YbK(CO3)2,spaceGroup:C2/c,id:mp-9805} |
| RD_613173838630_000 | computation | Reference Data From Materials Project: {formula:U2Cu2As3O,spaceGroup:P4/nmm,id:mp-572929} |
| RD_613182901775_000 | computation | Reference Data From Materials Project: {formula:Ba3CaIr2O9,spaceGroup:P-3m1,id:mp-13369} |
| RD_613184868951_000 | computation | Reference Data From Materials Project: {formula:Th(FeSi)2,spaceGroup:I4/mmm,id:mp-7600} |
| RD_613188887814_000 | computation | Reference Data From Materials Project: {formula:VSe2,spaceGroup:P-3m1,id:mp-694} |
| RD_613189463939_000 | computation | Reference Data From Materials Project: {formula:Li3MnF6,spaceGroup:P-1,id:mp-777780} |
| RD_613199651073_000 | computation | Reference Data From Materials Project: {formula:AlF3,spaceGroup:R-3c,id:mp-468} |
| RD_613204680760_000 | computation | Reference Data From Materials Project: {formula:YB4Rh,spaceGroup:Pmcb,id:mp-13341} |
| RD_613208981843_000 | computation | Reference Data From Materials Project: {formula:KrF2,spaceGroup:P4_2/mnm,id:mp-558928} |
| RD_613216356088_000 | computation | Reference Data From Materials Project: {formula:NdH5(SeO4)2,spaceGroup:P2_12_12_1,id:mp-24574} |
| RD_613256699320_000 | computation | Reference Data From Materials Project: {formula:Al2ZnO4,spaceGroup:Fd-3m,id:mp-2908} |
| RD_613259459607_000 | computation | Reference Data From Materials Project: {formula:BaAgSb,spaceGroup:P6_3/mmc,id:mp-11213} |
| RD_613261216394_000 | computation | Reference Data From Materials Project: {formula:Sm3CuSnS7,spaceGroup:P6_3,id:mp-558042} |
| RD_613265093537_000 | computation | Reference Data From Materials Project: {formula:H2SeNO4,spaceGroup:C2,id:mp-696482} |
| RD_613268400377_000 | computation | Reference Data From Materials Project: {formula:LiAl2H6ClO6,spaceGroup:P6_3/mcm,id:mp-643655} |
| RD_613274582208_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3m,id:mp-561090} |
| RD_613274761770_000 | computation | Reference Data From Materials Project: {formula:K2Li2FeO4,spaceGroup:P2_1/c,id:mp-25751} |
| RD_613278914287_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:I4_1/a,id:mp-765548} |
| RD_613316160266_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:P1,id:mp-763960} |
| RD_613352532014_000 | computation | Reference Data From Materials Project: {formula:P2WO8,spaceGroup:P2_12_12_1,id:mp-767567} |
| RD_613363878917_000 | computation | Reference Data From Materials Project: {formula:Cu9S5,spaceGroup:R-3m,id:mp-542333} |
| RD_613392220386_000 | computation | Reference Data From Materials Project: {formula:Li7VO5F,spaceGroup:P1,id:mp-764214} |
| RD_613421459535_000 | computation | Reference Data From Materials Project: {formula:HfRh,spaceGroup:Pm-3m,id:mp-11457} |
| RD_613427247813_000 | computation | Reference Data From Materials Project: {formula:Rb5FeO4,spaceGroup:P2_1/c,id:mp-770716} |
| RD_613443049876_000 | computation | Reference Data From Materials Project: {formula:NaErCl4,spaceGroup:P2/c,id:mp-29083} |
| RD_613453372623_000 | computation | Reference Data From Materials Project: {formula:LiBBr2,spaceGroup:F-43m,id:mp-631545} |
| RD_613481597898_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_613503684539_000 | computation | Reference Data From Materials Project: {formula:VOF,spaceGroup:P2_1/c,id:mp-768037} |
| RD_613527176586_000 | computation | Reference Data From Materials Project: {formula:K3U3Si2O13,spaceGroup:P-62c,id:mp-558320} |
| RD_613536853830_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe3(TeO8)2,spaceGroup:P1,id:mp-762517} |
| RD_613538713173_000 | computation | Reference Data From Materials Project: {formula:Ba2N,spaceGroup:R-3m,id:mp-1892} |
| RD_613553749400_000 | computation | Reference Data From Materials Project: {formula:As2PbO6,spaceGroup:P-31m,id:mp-20015} |
| RD_613555917484_000 | computation | Reference Data From Materials Project: {formula:Rb3InO3,spaceGroup:P2_1/c,id:mp-761025} |
| RD_613588185484_000 | computation | Reference Data From Materials Project: {formula:Zn2Cu(AsO4)2,spaceGroup:P-1,id:mp-6278} |
| RD_613593604455_000 | computation | Reference Data From Materials Project: {formula:NbPS,spaceGroup:Immm,id:mp-27471} |
| RD_613600813061_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:Cc,id:mp-849475} |
| RD_613622609939_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_613634744623_000 | computation | Reference Data From Materials Project: {formula:Pr13Cd58,spaceGroup:P6_3/mmc,id:mp-581655} |
| RD_613635247690_000 | computation | Reference Data From Materials Project: {formula:MgSeO3,spaceGroup:Pbnm,id:mp-12271} |
| RD_613637373055_000 | computation | Reference Data From Materials Project: {formula:Pr(P3Ru)4,spaceGroup:Im3,id:mp-4341} |
| RD_613639565752_000 | computation | Reference Data From Materials Project: {formula:Cs4GeO4,spaceGroup:P2_1/c,id:mp-779716} |
| RD_613646088288_000 | computation | Reference Data From Materials Project: {formula:Pr15Si10Ni7,spaceGroup:P6_3/m,id:mp-569462} |
| RD_613652274595_000 | computation | Reference Data From Materials Project: {formula:ThSnI6,spaceGroup:P-31c,id:mp-28815} |
| RD_613654660741_000 | computation | Reference Data From Materials Project: {formula:Nb3Tl,spaceGroup:Pm-3n,id:mp-569366} |
| RD_613673187871_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2SiO7,spaceGroup:P2_12_12_1,id:mp-677549} |
| RD_613685063108_000 | computation | Reference Data From Materials Project: {formula:Eu(PRu)2,spaceGroup:I4/mmm,id:mp-22788} |
| RD_613686156786_000 | computation | Reference Data From Materials Project: {formula:Mg2FeO4,spaceGroup:P2_1/c,id:mp-772302} |
| RD_613705932529_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_613718799080_000 | computation | Reference Data From Materials Project: {formula:Li2MnBAsO7,spaceGroup:P2_1/m,id:mp-772692} |
| RD_613720842439_000 | computation | Mo in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_613722293160_000 | computation | Reference Data From Materials Project: {formula:La2InRh2,spaceGroup:P4/mbm,id:mp-20907} |
| RD_613726486631_000 | computation | Reference Data From Materials Project: {formula:TlBiF4,spaceGroup:P2_1/m,id:mp-674849} |
| RD_613731186777_000 | computation | Reference Data From Materials Project: {formula:SrZrZn,spaceGroup:F-43m,id:mp-631390} |
| RD_613732621824_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_406098657942_000 and ClusterEnergyAndForces_7atom_Si__TE_406098657942_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_613736738281_000 | computation | Reference Data From Materials Project: {formula:Ba2Nb5O9,spaceGroup:P4/mmm,id:mp-19796} |
| RD_613757145330_000 | computation | Reference Data From Materials Project: {formula:Fe2S3,spaceGroup:R-3c,id:mp-952567} |
| RD_613760473142_000 | computation | Reference Data From Materials Project: {formula:MnP2O7,spaceGroup:P2_1/c,id:mp-697691} |
| RD_613808513717_000 | computation | Reference Data From Materials Project: {formula:OsCl2O,spaceGroup:Immm,id:mp-29133} |
| RD_613810387188_000 | computation | BrRb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_613816962041_000 | computation | Reference Data From Materials Project: {formula:MgMn2O4,spaceGroup:Cm,id:mp-705625} |
| RD_613826784233_000 | computation | Reference Data From Materials Project: {formula:LiV(PO4)2,spaceGroup:C2/c,id:mp-540450} |
| RD_613854019991_000 | computation | Reference Data From Materials Project: {formula:Li3Fe8(BO3)8,spaceGroup:P1,id:mp-774421} |
| RD_613856224247_000 | computation | Reference Data From Materials Project: {formula:YTlCd,spaceGroup:F-43m,id:mp-962074} |
| RD_613857824443_000 | computation | Reference Data From Materials Project: {formula:Pr2O3,spaceGroup:P-3m1,id:mp-2063} |
| RD_613866551847_000 | computation | Reference Data From Materials Project: {formula:ErAu,spaceGroup:Pm-3m,id:mp-2442} |
| RD_613869436433_000 | computation | Reference Data From Materials Project: {formula:EuBRh3,spaceGroup:Pm-3m,id:mp-510377} |
| RD_613875831371_000 | computation | Reference Data From Materials Project: {formula:Sm4U4O17,spaceGroup:Cmmm,id:mp-752785} |
| RD_613897455656_000 | computation | Reference Data From Materials Project: {formula:Si4Cu15,spaceGroup:I-43d,id:mp-14266} |
| RD_613897628948_000 | computation | Reference Data From Materials Project: {formula:Tb14(PbSe8)3,spaceGroup:C2,id:mp-676110} |
| RD_613913227406_000 | computation | Reference Data From Materials Project: {formula:Rb2ZnCl4,spaceGroup:P2_1cn,id:mp-568350} |
| RD_613916528538_000 | computation | Reference Data From Materials Project: {formula:Al5Mo,spaceGroup:P321,id:mp-569049} |
| RD_613924993560_000 | computation | Reference Data From Materials Project: {formula:CrOF,spaceGroup:Pmmn,id:mp-764219} |
| RD_613934568497_000 | computation | Reference Data From Materials Project: {formula:SrGa2(GeO4)2,spaceGroup:P2_1/c,id:mp-540621} |
| RD_613939969347_000 | computation | Reference Data From Materials Project: {formula:LiCaTa2O6F,spaceGroup:Imma,id:mp-39511} |
| RD_613952816290_000 | computation | Reference Data From Materials Project: {formula:Zr2CoTc,spaceGroup:Fm-3m,id:mp-864896} |
| RD_613980064020_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764459} |
| RD_614020262681_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(CuO2)4,spaceGroup:C2/m,id:mp-772309} |
| RD_614037775978_000 | computation | Reference Data From Materials Project: {formula:Si(Bi3O5)4,spaceGroup:I23,id:mp-23492} |
| RD_614047842317_000 | computation | Reference Data From Materials Project: {formula:Y2CuH5S2O12F,spaceGroup:P2_1/c,id:mp-746580} |
| RD_614048535847_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-850745} |
| RD_614073982911_000 | computation | Reference Data From Materials Project: {formula:CsCdAuS2,spaceGroup:Cmme,id:mp-560558} |
| RD_614092022696_000 | computation | Reference Data From Materials Project: {formula:MgCuSn,spaceGroup:F-43m,id:mp-11361} |
| RD_614123500979_000 | computation | Reference Data From Materials Project: {formula:Li2FeCo3O8,spaceGroup:P1,id:mp-761944} |
| RD_614133459143_000 | computation | Reference Data From Materials Project: {formula:Er4Zr3O12,spaceGroup:P-1,id:mp-675065} |
| RD_614146504425_000 | computation | Reference Data From Materials Project: {formula:Co3P4PbO14,spaceGroup:P2_1/c,id:mp-572918} |
| RD_614147092460_000 | computation | Reference Data From Materials Project: {formula:Rb2Ti(SiO3)3,spaceGroup:P6_3/m,id:mp-17037} |
| RD_614158270701_000 | computation | Reference Data From Materials Project: {formula:SnCl2,spaceGroup:Pmnb,id:mp-569152} |
| RD_614168038123_000 | computation | Reference Data From Materials Project: {formula:Ba2PPd2,spaceGroup:Pbnm,id:mp-685613} |
| RD_614183378123_000 | computation | Reference Data From Materials Project: {formula:GdGa2,spaceGroup:P6/mmm,id:mp-19773} |
| RD_614188800340_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Ni3(SnO8)2,spaceGroup:Cm,id:mp-775690} |
| RD_614189969196_000 | computation | Reference Data From Materials Project: {formula:La2Fe14C,spaceGroup:P4_2/mnm,id:mp-14127} |
| RD_614190356529_000 | computation | Reference Data From Materials Project: {formula:TaInNi,spaceGroup:F-43m,id:mp-961692} |
| RD_614208898960_000 | computation | Reference Data From Materials Project: {formula:Ti2AlTc,spaceGroup:Fm-3m,id:mp-861637} |
| RD_614211457528_000 | computation | Reference Data From Materials Project: {formula:Li6Ti2O7,spaceGroup:P2_1,id:mp-772190} |
| RD_614224933471_000 | computation | Reference Data From Materials Project: {formula:Mg2Hg,spaceGroup:Pmnb,id:mp-30719} |
| RD_614233322825_000 | computation | Reference Data From Materials Project: {formula:La4As3,spaceGroup:I-43d,id:mp-568959} |
| RD_614235408192_000 | computation | Reference Data From Materials Project: {formula:Hg2As3Br,spaceGroup:C2/c,id:mp-28899} |
| RD_614242569123_000 | computation | Reference Data From Materials Project: {formula:Ba2InIrO6,spaceGroup:P-3m1,id:mp-638553} |
| RD_614268222567_000 | computation | Reference Data From Materials Project: {formula:CeTlAg2,spaceGroup:Fm-3m,id:mp-867298} |
| RD_614270738680_000 | computation | Reference Data From Materials Project: {formula:Ir(Cl2F3)2,spaceGroup:P2_1/c,id:mp-29870} |
| RD_614271132998_000 | computation | Reference Data From Materials Project: {formula:KNO2,spaceGroup:Cm,id:mp-546787} |
| RD_614271145430_000 | computation | Reference Data From Materials Project: {formula:TiCoSi,spaceGroup:P-62m,id:mp-15657} |
| RD_614288423666_000 | computation | Reference Data From Materials Project: {formula:Na11Mn13O32,spaceGroup:C2/m,id:mp-765610} |
| RD_614302040668_000 | computation | Reference Data From Materials Project: {formula:CoI2,spaceGroup:P-3m1,id:mp-569610} |
| RD_614303392022_000 | computation | Reference Data From Materials Project: {formula:InH9(NCl)3,spaceGroup:P-1,id:mp-849391} |
| RD_614328753779_000 | computation | Reference Data From Materials Project: {formula:LuCuSe2,spaceGroup:P3m1,id:mp-677241} |
| RD_614330140564_000 | computation | Reference Data From Materials Project: {formula:Li8NbO6,spaceGroup:P-1,id:mp-774697} |
| RD_614333625475_000 | computation | Reference Data From Materials Project: {formula:Ba8Bi4O17,spaceGroup:Cm,id:mp-765612} |
| RD_614339414608_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_216_abe_2e (metal-oxide; Fe3O4, ICSD #65338). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_614360677324_000 | computation | Reference Data From Materials Project: {formula:Er4NiB13,spaceGroup:P4/mnc,id:mp-504627} |
| RD_614389620645_000 | computation | Reference Data From Materials Project: {formula:Mg2SiNi3,spaceGroup:R-3m,id:mp-15779} |
| RD_614414084903_000 | computation | Reference Data From Materials Project: {formula:Sr2LiCBr3N2,spaceGroup:Fd-3m,id:mp-569782} |
| RD_614415450263_000 | computation | Reference Data From Materials Project: {formula:USeO6,spaceGroup:P2_1/c,id:mp-562338} |
| RD_614416395905_000 | computation | Reference Data From Materials Project: {formula:Li5Zn4(BO3)4,spaceGroup:P1,id:mp-756306} |
| RD_614420093749_000 | computation | CV 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_614420256350_000 | computation | Reference Data From Materials Project: {formula:CsTaSe3,spaceGroup:Pnma,id:mp-685607} |
| RD_614433303088_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:Ibmm,id:mp-767975} |
| RD_614478404390_000 | computation | Reference Data From Materials Project: {formula:LaMgNb2,spaceGroup:Fm-3m,id:mp-631336} |
| RD_614479397908_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-766144} |
| RD_614507600455_000 | computation | Reference Data From Materials Project: {formula:Fe4P3(HO5)3,spaceGroup:C2/c,id:mp-25756} |
| RD_614510141572_000 | computation | Reference Data From Materials Project: {formula:Cs3LaCl6,spaceGroup:C2/c,id:mp-582080} |
| RD_614517061908_000 | computation | Reference Data From Materials Project: {formula:CdGeAs2,spaceGroup:I-42d,id:mp-4953} |
| RD_614553475179_000 | computation | Reference Data From Materials Project: {formula:W2NCl8,spaceGroup:P-1,id:mp-570568} |
| RD_614572804323_000 | computation | BC in AFLOW crystal prototype AB5_hP6_156_a_a2b2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_614631354556_000 | computation | Reference Data From Materials Project: {formula:LiMg2Tl,spaceGroup:Fm-3m,id:mp-30759} |
| RD_614646536557_000 | computation | Reference Data From Materials Project: {formula:LiBiCSO7,spaceGroup:P2_1,id:mp-770759} |
| RD_614648779489_000 | computation | Reference Data From Materials Project: {formula:V2InC,spaceGroup:P6_3/mmc,id:mp-20983} |
| RD_614663637631_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-851247} |
| RD_614667308773_000 | computation | Reference Data From Materials Project: {formula:CsAl(SiO3)2,spaceGroup:I4_1/acd,id:mp-562920} |
| RD_614678443618_000 | computation | Reference Data From Materials Project: {formula:Ce(SiRh)2,spaceGroup:I4/mmm,id:mp-4090} |
| RD_614692894127_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm,id:mp-557653} |
| RD_614697492667_000 | computation | Reference Data From Materials Project: {formula:YbLi3PCO7,spaceGroup:P2_1,id:mp-772754} |
| RD_614706097422_000 | computation | Reference Data From Materials Project: {formula:AlBr4,spaceGroup:Fm-3c,id:mp-39008} |
| RD_614706405296_000 | computation | Reference Data From Materials Project: {formula:Hg3AsS4Br,spaceGroup:P6_3mc,id:mp-555074} |
| RD_614719161072_000 | computation | Reference Data From Materials Project: {formula:Y16Ti16O35,spaceGroup:P1,id:mp-685259} |
| RD_614730246130_000 | computation | Reference Data From Materials Project: {formula:K4CO4,spaceGroup:I-4,id:mp-546643} |
| RD_614745763979_000 | computation | Reference Data From Materials Project: {formula:Na2CoO3,spaceGroup:C2/c,id:mp-779078} |
| RD_614760993506_000 | computation | FeP in AFLOW crystal prototype AB_oP8_62_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_614764826324_000 | computation | Reference Data From Materials Project: {formula:Pa,spaceGroup:Fm-3m,id:mp-10740} |
| RD_614795044572_000 | computation | Reference Data From Materials Project: {formula:KNaGeO3,spaceGroup:P2_1nb,id:mp-558085} |
| RD_614801807417_000 | computation | Reference Data From Materials Project: {formula:HoCu(MoO4)2,spaceGroup:Pcab,id:mp-565740} |
| RD_614821538865_000 | computation | Reference Data From Materials Project: {formula:RbHO,spaceGroup:Cmc2_1,id:mp-626620} |
| RD_614824204028_000 | computation | Reference Data From Materials Project: {formula:LiNiH12(SO7)2,spaceGroup:P2_1,id:mp-781684} |
| RD_614842492019_000 | computation | Reference Data From Materials Project: {formula:HoPtF7,spaceGroup:P2_1/c,id:mp-17651} |
| RD_614849878991_000 | computation | Reference Data From Materials Project: {formula:K2Be2Zn2Si3O11,spaceGroup:Imcm,id:mp-557516} |
| RD_614850532481_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_614851410331_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pna2_1,id:mp-780646} |
| RD_614859590194_000 | computation | Reference Data From Materials Project: {formula:TiOF,spaceGroup:P4/mmm,id:mp-753657} |
| RD_614860695956_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:Pm-3m,id:mp-133} |
| RD_614884896918_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P2_1/c,id:mp-583072} |
| RD_614896239910_000 | computation | Reference Data From Materials Project: {formula:RbAl(SO10)2,spaceGroup:Pa3,id:mp-795584} |
| RD_614898660602_000 | computation | Reference Data From Materials Project: {formula:LiV(PO3)3,spaceGroup:P-6c2,id:mp-763564} |
| RD_614924737014_000 | computation | Reference Data From Materials Project: {formula:IrS2,spaceGroup:Pmcn,id:mp-2833} |
| RD_614934368588_000 | computation | Reference Data From Materials Project: {formula:TbInAu,spaceGroup:P-62m,id:mp-22718} |
| RD_614953101432_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_219367485129_000 and ClusterEnergyAndForces_3atom_Si__TE_219367485129_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_615027311764_000 | computation | Reference Data From Materials Project: {formula:Cs6Cl4O,spaceGroup:R-3c,id:mp-29983} |
| RD_615042831702_000 | computation | Reference Data From Materials Project: {formula:Er2CrS4,spaceGroup:Pc2_1b,id:mp-21707} |
| RD_615065816986_000 | computation | Reference Data From Materials Project: {formula:Pr3MnBi5,spaceGroup:P6_3/mcm,id:mp-569791} |
| RD_615067111826_000 | computation | Reference Data From Materials Project: {formula:Be2Fe,spaceGroup:P6_3/mmc,id:mp-2225} |
| RD_615070093732_000 | computation | Reference Data From Materials Project: {formula:Tb16B4Br23,spaceGroup:C2/m,id:mp-29954} |
| RD_615087786076_000 | computation | Reference Data From Materials Project: {formula:Sr2IN,spaceGroup:R-3m,id:mp-569677} |
| RD_615097664953_000 | computation | Reference Data From Materials Project: {formula:NaAs3H2O9,spaceGroup:P-1,id:mp-730154} |
| RD_615105367443_000 | computation | Reference Data From Materials Project: {formula:Sm3Al,spaceGroup:Pm-3m,id:mp-11222} |
| RD_615115579698_000 | computation | Reference Data From Materials Project: {formula:KTi16O32,spaceGroup:P-1,id:mp-757418} |
| RD_615119238053_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:C2/m,id:mp-849971} |
| RD_615136217681_000 | computation | Reference Data From Materials Project: {formula:NpNi2,spaceGroup:Fd-3m,id:mp-1532} |
| RD_615201791532_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_615203605571_000 | computation | Reference Data From Materials Project: {formula:KBaPSe4,spaceGroup:Pmcn,id:mp-18156} |
| RD_615207242390_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_615215324837_000 | computation | Reference Data From Materials Project: {formula:LiNd(PO3)4,spaceGroup:C2/c,id:mp-18711} |
| RD_615234929811_000 | computation | Reference Data From Materials Project: {formula:Ti6Sn5,spaceGroup:P6_3/mmc,id:mp-20382} |
| RD_615239182282_000 | computation | CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_615250370768_000 | computation | Reference Data From Materials Project: {formula:Na3NiO2,spaceGroup:P2_1/c,id:mp-773536} |
| RD_615270039506_000 | computation | Reference Data From Materials Project: {formula:TmBPd3,spaceGroup:Pm-3m,id:mp-10134} |
| RD_615279797024_000 | computation | Reference Data From Materials Project: {formula:TiAlRh2,spaceGroup:Fm-3m,id:mp-866153} |
| RD_615297906703_000 | computation | Reference Data From Materials Project: {formula:CsH3O2,spaceGroup:Cm2m,id:mp-626417} |
| RD_615302025048_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)4,spaceGroup:C2/c,id:mp-26261} |
| RD_615308029438_000 | computation | Reference Data From Materials Project: {formula:CaMnP2O7,spaceGroup:P-1,id:mp-18743} |
| RD_615326237271_000 | computation | Reference Data From Materials Project: {formula:SmCd3,spaceGroup:Fm-3m,id:mp-867158} |
| RD_615330701617_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P3m1,id:mp-567178} |
| RD_615343460620_000 | computation | Reference Data From Materials Project: {formula:CoSn3(PO4)4,spaceGroup:Pm,id:mp-761975} |
| RD_615343785446_000 | computation | Reference Data From Materials Project: {formula:P4C2Se3N2,spaceGroup:P2_1/c,id:mp-568534} |
| RD_615346829974_000 | computation | Reference Data From Materials Project: {formula:CsK2Ho(PO4)2,spaceGroup:P-3m1,id:mp-573324} |
| RD_615357804166_000 | computation | Reference Data From Materials Project: {formula:YbK2Sn(PO4)3,spaceGroup:P2_13,id:mp-677714} |
| RD_615372158811_000 | computation | Reference Data From Materials Project: {formula:Pr2O3,spaceGroup:Ia3,id:mp-16705} |
| RD_615373409913_000 | computation | Reference Data From Materials Project: {formula:TaMn2,spaceGroup:P6_3/mmc,id:mp-12678} |
| RD_615383978684_000 | computation | Reference Data From Materials Project: {formula:SnH3S4N4Cl5O,spaceGroup:P2_1/c,id:mp-722501} |
| RD_615399466652_000 | computation | Reference Data From Materials Project: {formula:V2CrRu,spaceGroup:Fm-3m,id:mp-865494} |
| RD_615424218544_000 | computation | Reference Data From Materials Project: {formula:Mg3Mn4O7,spaceGroup:Immm,id:mp-767452} |
| RD_615426073647_000 | computation | Reference Data From Materials Project: {formula:CsK2PdF5,spaceGroup:P4/mbm,id:mp-8959} |
| RD_615448022759_000 | computation | Reference Data From Materials Project: {formula:NaSbO2,spaceGroup:C2/c,id:mp-754368} |
| RD_615460899201_000 | computation | Reference Data From Materials Project: {formula:Li6VCl8,spaceGroup:Fm-3m,id:mp-29250} |
| RD_615477213971_000 | computation | Reference Data From Materials Project: {formula:Rb2PdC2,spaceGroup:P-3m1,id:mp-10918} |
| RD_615481562796_000 | computation | Reference Data From Materials Project: {formula:YbCo3B2,spaceGroup:P6/mmm,id:mp-10058} |
| RD_615483739073_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3(BO3)4,spaceGroup:Pc,id:mp-767639} |
| RD_615484464644_000 | computation | Reference Data From Materials Project: {formula:Ca(LaI4)2,spaceGroup:C2/c,id:mp-755678} |
| RD_615487240916_000 | computation | Reference Data From Materials Project: {formula:Sc15C19,spaceGroup:P4/mnc,id:mp-15957} |
| RD_615507936653_000 | computation | Reference Data From Materials Project: {formula:V4O5F7,spaceGroup:P1,id:mp-853265} |
| RD_615515383128_000 | computation | CuTi in AFLOW crystal prototype A4B3_tI14_139_2e_ae. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_615518448956_000 | computation | Reference Data From Materials Project: {formula:Li3Ge,spaceGroup:Fm-3m,id:mp-867342} |
| RD_615518735580_000 | computation | Reference Data From Materials Project: {formula:Fe5(SiO4)3,spaceGroup:Ia-3d,id:mp-566529} |
| RD_615532441319_000 | computation | Reference Data From Materials Project: {formula:LiFe2(SiO4)2,spaceGroup:P6_422,id:mp-850962} |
| RD_615540373799_000 | computation | Reference Data From Materials Project: {formula:Na14Co2O9,spaceGroup:P-3,id:mp-853264} |
| RD_615547351339_000 | computation | Reference Data From Materials Project: {formula:NaCuP2O7,spaceGroup:P2_1/c,id:mp-760957} |
| RD_615549201794_000 | computation | Reference Data From Materials Project: {formula:Y3H2,spaceGroup:P6_3/mmc,id:mp-569037} |
| RD_615555349345_000 | computation | Reference Data From Materials Project: {formula:Y2S2O,spaceGroup:P2_1/c,id:mp-8869} |
| RD_615571896829_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:P6_3/mmc,id:mp-568636} |
| RD_615575484579_000 | computation | Reference Data From Materials Project: {formula:USb,spaceGroup:Fm-3m,id:mp-519} |
| RD_615582465883_000 | computation | CdS in AFLOW crystal prototype AB_oP4_59_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_615583035626_000 | computation | Reference Data From Materials Project: {formula:LiBiRh2,spaceGroup:Fm-3m,id:mp-861903} |
| RD_615590219629_000 | computation | Reference Data From Materials Project: {formula:Ba(BIr)2,spaceGroup:I4/mmm,id:mp-12073} |
| RD_615593885153_000 | computation | Reference Data From Materials Project: {formula:Eu2Ge2O7,spaceGroup:P4_12_12,id:mp-22828} |
| RD_615601514185_000 | computation | Reference Data From Materials Project: {formula:MnSiRu2,spaceGroup:Fm-3m,id:mp-864966} |
| RD_615604700850_000 | computation | Reference Data From Materials Project: {formula:Li2MnNiO4,spaceGroup:Imcm,id:mp-765551} |
| RD_615647186123_000 | computation | Reference Data From Materials Project: {formula:CePt5,spaceGroup:P6/mmm,id:mp-542777} |
| RD_615664923636_000 | computation | Reference Data From Materials Project: {formula:CeAsPd,spaceGroup:P6_3/mmc,id:mp-8948} |
| RD_615671139241_000 | computation | Reference Data From Materials Project: {formula:KRb2FeF6,spaceGroup:Fm-3m,id:mp-561067} |
| RD_615671754211_000 | computation | Reference Data From Materials Project: {formula:Ti17(NO4)6,spaceGroup:P-1,id:mp-779464} |
| RD_615685369623_000 | computation | Reference Data From Materials Project: {formula:Re3Te8Cl3,spaceGroup:P2_122_1,id:mp-29499} |
| RD_615689034189_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P2_1/c,id:mp-773758} |
| RD_615689132433_000 | computation | Reference Data From Materials Project: {formula:Fe4Co3(PO4)6,spaceGroup:P-1,id:mp-24889} |
| RD_615723593014_000 | computation | MgPb in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_615745811112_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2SbO6,spaceGroup:C2/m,id:mp-771666} |
| RD_615763771202_000 | computation | Reference Data From Materials Project: {formula:La3TiSb5,spaceGroup:P6_3/mcm,id:mp-9333} |
| RD_615771432301_000 | computation | Reference Data From Materials Project: {formula:Pr6O11,spaceGroup:P2_1/c,id:mp-559771} |
| RD_615776106069_000 | computation | Reference Data From Materials Project: {formula:Mn3SbO8,spaceGroup:P4_32_12,id:mp-774390} |
| RD_615776566143_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_881289574727_000 and ClusterEnergyAndForces_4atom_Si__TE_881289574727_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_615777261630_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:P3_121,id:mp-780932} |
| RD_615777932809_000 | computation | Reference Data From Materials Project: {formula:Li2CoSnO4,spaceGroup:Imcm,id:mp-771176} |
| RD_615806389426_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_615816508722_000 | computation | Reference Data From Materials Project: {formula:GaAsO4,spaceGroup:P3_121,id:mp-3996} |
| RD_615823957833_000 | computation | Reference Data From Materials Project: {formula:PH3O4,spaceGroup:P2_1/c,id:mp-626449} |
| RD_615826643535_000 | computation | Reference Data From Materials Project: {formula:LiFeBO3,spaceGroup:P-6,id:mp-769825} |
| RD_615852101590_000 | computation | Reference Data From Materials Project: {formula:K3Sn4Au,spaceGroup:Pnmm,id:mp-18500} |
| RD_615852893913_000 | computation | Reference Data From Materials Project: {formula:NbAlNi2,spaceGroup:Fm-3m,id:mp-4813} |
| RD_615899976842_000 | computation | Reference Data From Materials Project: {formula:AlGeRu2,spaceGroup:Fm-3m,id:mp-867904} |
| RD_615900996140_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Ni3(TeO8)2,spaceGroup:Cm,id:mp-761407} |
| RD_615915111407_000 | computation | Reference Data From Materials Project: {formula:Co2RhS4,spaceGroup:Imcm,id:mp-675644} |
| RD_615935276825_000 | computation | Reference Data From Materials Project: {formula:Hg(BiO3)2,spaceGroup:P4_2/mnm,id:mp-755853} |
| RD_615949810342_000 | computation | Reference Data From Materials Project: {formula:Mg5Pd2,spaceGroup:P6_3/mmc,id:mp-605027} |
| RD_615953982110_000 | computation | Reference Data From Materials Project: {formula:Ga2Se3,spaceGroup:Cc,id:mp-1340} |
| RD_615957693085_000 | computation | Reference Data From Materials Project: {formula:Sr(Sb3Ru)4,spaceGroup:Im3,id:mp-22775} |
| RD_615999739603_000 | computation | Reference Data From Materials Project: {formula:K2H6Pt,spaceGroup:Fm-3m,id:mp-643279} |
| RD_616001702480_000 | computation | Reference Data From Materials Project: {formula:LiAlFeO3,spaceGroup:P-1,id:mp-770577} |
| RD_616020882999_000 | computation | Reference Data From Materials Project: {formula:MgSc2Tl,spaceGroup:Fm-3m,id:mp-866080} |
| RD_616033405988_000 | computation | Reference Data From Materials Project: {formula:Pr2HgPb,spaceGroup:Fm-3m,id:mp-861498} |
| RD_616060872720_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_616060920550_000 | computation | Reference Data From Materials Project: {formula:BaPS3,spaceGroup:P2_1/c,id:mp-11006} |
| RD_616063524808_000 | computation | Reference Data From Materials Project: {formula:Ca3(SiAs2)2,spaceGroup:P2_1/c,id:mp-540696} |
| RD_616064159485_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_147391669986_000 and ClusterEnergyAndForces_4atom_Si__TE_147391669986_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_616074152799_000 | computation | Reference Data From Materials Project: {formula:LuCl3,spaceGroup:P6_3/mmc,id:mp-865324} |
| RD_616082892569_000 | computation | Reference Data From Materials Project: {formula:Mn3NbO8,spaceGroup:P6_3mc,id:mp-771989} |
| RD_616088386304_000 | computation | Reference Data From Materials Project: {formula:BSF7,spaceGroup:Pmcn,id:mp-27349} |
| RD_616099526521_000 | computation | Reference Data From Materials Project: {formula:K3Sc(HO)6,spaceGroup:C2/c,id:mp-698633} |
| RD_616102244005_000 | computation | Reference Data From Materials Project: {formula:Er4InIr,spaceGroup:F-43m,id:mp-567685} |
| RD_616116323010_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:R-3m,id:mp-715436} |
| RD_616135346590_000 | computation | Reference Data From Materials Project: {formula:Nd2Ni17,spaceGroup:P6_3/mmc,id:mp-570596} |
| RD_616145179193_000 | computation | Reference Data From Materials Project: {formula:ThSe2,spaceGroup:Pmnb,id:mp-7951} |
| RD_616158799258_000 | computation | Reference Data From Materials Project: {formula:NiH12(N3O2)2,spaceGroup:C2/m,id:mp-25609} |
| RD_616159627004_000 | computation | Reference Data From Materials Project: {formula:LiCu2(CO3)3,spaceGroup:P1,id:mp-758620} |
| RD_616165399772_000 | computation | Reference Data From Materials Project: {formula:Tb3AlC,spaceGroup:Pm-3m,id:mp-570822} |
| RD_616170830330_000 | computation | Reference Data From Materials Project: {formula:Lu2Co2O7,spaceGroup:Fd-3m,id:mp-771384} |
| RD_616171296997_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2/c,id:mp-560064} |
| RD_616199528428_000 | computation | Reference Data From Materials Project: {formula:NdAl3Pd2,spaceGroup:P6/mmm,id:mp-12734} |
| RD_616201132279_000 | computation | Reference Data From Materials Project: {formula:ScRu3C,spaceGroup:Pm-3m,id:mp-7130} |
| RD_616211677238_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-779356} |
| RD_616213152197_000 | computation | Reference Data From Materials Project: {formula:S7(N3O4)2,spaceGroup:P-42_1m,id:mp-28474} |
| RD_616222824647_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P-62m,id:mp-760418} |
| RD_616233908431_000 | computation | Reference Data From Materials Project: {formula:NdIr3,spaceGroup:Pm-3m,id:mp-1996} |
| RD_616251218024_000 | computation | Reference Data From Materials Project: {formula:LiPrPCO7,spaceGroup:P2_1,id:mp-768250} |
| RD_616272188856_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Dy, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10750) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_616280232033_000 | computation | Reference Data From Materials Project: {formula:Pm2TlCd,spaceGroup:Fm-3m,id:mp-864629} |
| RD_616288951967_000 | computation | Reference Data From Materials Project: {formula:KMgF3,spaceGroup:Pm-3m,id:mp-3448} |
| RD_616289469828_000 | computation | Reference Data From Materials Project: {formula:ZrNi5,spaceGroup:F-43m,id:mp-2439} |
| RD_616291065232_000 | computation | Reference Data From Materials Project: {formula:LiCr(SiO3)2,spaceGroup:P1,id:mp-868222} |
| RD_616296008091_000 | computation | Reference Data From Materials Project: {formula:RbLuSe2,spaceGroup:R-3m,id:mp-10785} |
| RD_616296506348_000 | computation | Reference Data From Materials Project: {formula:MnCo2Sn,spaceGroup:Fm-3m,id:mp-20840} |
| RD_616304586849_000 | computation | Reference Data From Materials Project: {formula:Rb3Ta5O14,spaceGroup:Pnma,id:mp-680298} |
| RD_616309486451_000 | computation | Reference Data From Materials Project: {formula:AsRu,spaceGroup:Pmnb,id:mp-15650} |
| RD_616351080970_000 | computation | Reference Data From Materials Project: {formula:Li6FeCo3(PO4)6,spaceGroup:P1,id:mp-771373} |
| RD_616351995726_000 | computation | Reference Data From Materials Project: {formula:C2S(OF)4,spaceGroup:P2_1/c,id:mp-555888} |
| RD_616362800134_000 | computation | Reference Data From Materials Project: {formula:Cs2GeP4O13,spaceGroup:P-1,id:mp-560216} |
| RD_616391642796_000 | computation | Reference Data From Materials Project: {formula:NbAlPt,spaceGroup:F-43m,id:mp-961680} |
| RD_616403578382_000 | computation | Reference Data From Materials Project: {formula:RbBaTaS4,spaceGroup:Pnma,id:mp-867884} |
| RD_616416660363_000 | computation | Reference Data From Materials Project: {formula:Ba2PrRuO6,spaceGroup:Fm-3m,id:mp-12912} |
| RD_616419488776_000 | computation | Reference Data From Materials Project: {formula:FeH10N2Cl5O,spaceGroup:Pnma,id:mp-849987} |
| RD_616463064878_000 | computation | Reference Data From Materials Project: {formula:NdGa3,spaceGroup:Pm-3m,id:mp-567454} |
| RD_616469973704_000 | computation | Reference Data From Materials Project: {formula:Sr2YSbO6,spaceGroup:P2_1/c,id:mp-12878} |
| RD_616487896946_000 | computation | Reference Data From Materials Project: {formula:HgBr,spaceGroup:I4/mmm,id:mp-23177} |
| RD_616505170151_000 | computation | Reference Data From Materials Project: {formula:Ni2P2O7,spaceGroup:C2/m,id:mp-18819} |
| RD_616507309084_000 | computation | Reference Data From Materials Project: {formula:Na2Sn2H4O5,spaceGroup:P2_12_12_1,id:mp-707767} |
| RD_616525435175_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_431047318703_000 and ClusterEnergyAndForces_6atom_Si__TE_431047318703_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_616539471654_000 | computation | Reference Data From Materials Project: {formula:Hf3Sc4O12,spaceGroup:P-1,id:mp-766090} |
| RD_616541330454_000 | computation | Reference Data From Materials Project: {formula:Nb2O5,spaceGroup:P2_12_12_1,id:mp-776896} |
| RD_616614012515_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_616629384665_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_12_12_1,id:mp-626046} |
| RD_616632902079_000 | computation | Reference Data From Materials Project: {formula:Cu2WO4,spaceGroup:P-1,id:mp-651311} |
| RD_616633535603_000 | computation | CeO in AFLOW crystal prototype A7B12_hR19_148_af_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_616642311967_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_981563312457_000 and ClusterEnergyAndForces_5atom_Si__TE_981563312457_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_616645206552_000 | computation | Reference Data From Materials Project: {formula:CsHSeO4,spaceGroup:P2_1/c,id:mp-24141} |
| RD_616670635428_000 | computation | Reference Data From Materials Project: {formula:CeIr5,spaceGroup:P6/mmm,id:mp-30507} |
| RD_616673336234_000 | computation | Reference Data From Materials Project: {formula:PmH,spaceGroup:P6_3mc,id:mp-863656} |
| RD_616678397527_000 | computation | Reference Data From Materials Project: {formula:Pd(XeF8)2,spaceGroup:Pb2_1a,id:mp-649616} |
| RD_616685197811_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(CuO4)2,spaceGroup:P-1,id:mp-781767} |
| RD_616719086821_000 | computation | Reference Data From Materials Project: {formula:Gd2Ru2O7,spaceGroup:Fd-3m,id:mp-505216} |
| RD_616738797240_000 | computation | Reference Data From Materials Project: {formula:NaCeS2,spaceGroup:I4_1/amd,id:mp-36536} |
| RD_616741443451_000 | computation | Reference Data From Materials Project: {formula:CoI2,spaceGroup:P-3m1,id:mp-569610} |
| RD_616751940317_000 | computation | Reference Data From Materials Project: {formula:CsF,spaceGroup:Pm-3m,id:mp-8455} |
| RD_616764341206_000 | computation | Reference Data From Materials Project: {formula:Co3B7BrO13,spaceGroup:Pca2_1,id:mp-654358} |
| RD_616766957659_000 | computation | Reference Data From Materials Project: {formula:YFeO3,spaceGroup:Pbnm,id:mp-24999} |
| RD_616767551408_000 | computation | Reference Data From Materials Project: {formula:K4P2PdS8,spaceGroup:P-1,id:mp-867268} |
| RD_616768626127_000 | computation | Reference Data From Materials Project: {formula:Mn2Hg2SF6,spaceGroup:Fd-3m,id:mp-556900} |
| RD_616786327369_000 | computation | Reference Data From Materials Project: {formula:BeH2SeO4,spaceGroup:P2_12_12_1,id:mp-757836} |
| RD_616806674126_000 | computation | HW in AFLOW crystal prototype A2B_oP12_62_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_616811437645_000 | computation | Reference Data From Materials Project: {formula:Sr28In11,spaceGroup:Im2m,id:mp-705522} |
| RD_616819573849_000 | computation | Reference Data From Materials Project: {formula:BaUI6,spaceGroup:Cc,id:mp-574430} |
| RD_616822271809_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-669326} |
| RD_616823997587_000 | computation | Reference Data From Materials Project: {formula:TiRh3,spaceGroup:Pm-3m,id:mp-1152} |
| RD_616825414262_000 | computation | Reference Data From Materials Project: {formula:ErNiB4,spaceGroup:I4/mmm,id:mp-27895} |
| RD_616834531480_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_616873793931_000 | computation | Reference Data From Materials Project: {formula:DyHO2,spaceGroup:P2_1nm,id:mp-777422} |
| RD_616908334123_000 | computation | Reference Data From Materials Project: {formula:Dy,spaceGroup:R-3m,id:mp-10658} |
| RD_616909692537_000 | computation | Reference Data From Materials Project: {formula:Pr5Ge3,spaceGroup:P6_3/mcm,id:mp-17124} |
| RD_616916766161_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:Fm-3m,id:mp-12628} |
| RD_616941297048_000 | computation | Reference Data From Materials Project: {formula:Na5LiCo2P2(CO7)2,spaceGroup:P1,id:mp-770326} |
| RD_616943007948_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_616959534116_000 | computation | Reference Data From Materials Project: {formula:SrLaNiRuO6,spaceGroup:Pc,id:mp-694873} |
| RD_616963347951_000 | computation | Reference Data From Materials Project: {formula:NdH2ClO2,spaceGroup:P2_1/m,id:mp-24124} |
| RD_616989796849_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CoO8,spaceGroup:P6_3mc,id:mp-769908} |
| RD_617008220964_000 | computation | Reference Data From Materials Project: {formula:ErAgPb,spaceGroup:P-62m,id:mp-16745} |
| RD_617012370015_000 | computation | Reference Data From Materials Project: {formula:YRe2,spaceGroup:P6_3/mmc,id:mp-570923} |
| RD_617013514599_000 | computation | Reference Data From Materials Project: {formula:GeF4,spaceGroup:I-43m,id:mp-9816} |
| RD_617053070948_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-555773} |
| RD_617055264766_000 | computation | Reference Data From Materials Project: {formula:SrGa2(SiO4)2,spaceGroup:P2_1/c,id:mp-14235} |
| RD_617069329079_000 | computation | Reference Data From Materials Project: {formula:Ag4SI,spaceGroup:C2/m,id:mp-685999} |
| RD_617071319613_000 | computation | Reference Data From Materials Project: {formula:RbB3Te2O9,spaceGroup:P2/c,id:mp-769383} |
| RD_617088585036_000 | computation | Reference Data From Materials Project: {formula:NaGa(SiO3)2,spaceGroup:C2/c,id:mp-6822} |
| RD_617104136357_000 | computation | Reference Data From Materials Project: {formula:NdBi2IO4,spaceGroup:P4/mmm,id:mp-549333} |
| RD_617132533535_000 | computation | Reference Data From Materials Project: {formula:CsMgCl3,spaceGroup:P6_3/mmc,id:mp-23004} |
| RD_617138269135_000 | computation | Reference Data From Materials Project: {formula:RhI2,spaceGroup:P4_2/mnm,id:mp-862601} |
| RD_617140384596_000 | computation | Reference Data From Materials Project: {formula:NaBiAsCO7,spaceGroup:P2_1,id:mp-768996} |
| RD_617143146374_000 | computation | Reference Data From Materials Project: {formula:Nd2Te3MoO12,spaceGroup:Pcmn,id:mp-565363} |
| RD_617143271358_000 | computation | Reference Data From Materials Project: {formula:Na9CaTa9TiO30,spaceGroup:Pm,id:mp-693144} |
| RD_617159973640_000 | computation | Reference Data From Materials Project: {formula:K4GeSe4,spaceGroup:P-43n,id:mp-568847} |
| RD_617165538654_000 | computation | Reference Data From Materials Project: {formula:Ce(PO3)3,spaceGroup:C222_1,id:mp-5843} |
| RD_617181524398_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:Ccmm,id:mp-764884} |
| RD_617212662604_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Pm-3n,id:mp-11334} |
| RD_617227964476_000 | computation | Reference Data From Materials Project: {formula:Y3Si3Pd2,spaceGroup:Cmcm,id:mp-14244} |
| RD_617228929540_000 | computation | Reference Data From Materials Project: {formula:KTlCl4,spaceGroup:I4_1/a,id:mp-27385} |
| RD_617232708196_000 | computation | Reference Data From Materials Project: {formula:Pr2Co3Ge5,spaceGroup:Imcb,id:mp-541894} |
| RD_617241286267_000 | computation | Reference Data From Materials Project: {formula:Li3Co4TeO8,spaceGroup:C2/m,id:mp-772068} |
| RD_617249445476_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_617259104253_000 | computation | Reference Data From Materials Project: {formula:Ba14Y7(Cu10O21)2,spaceGroup:P1,id:mp-774710} |
| RD_617269110609_000 | computation | Reference Data From Materials Project: {formula:K3GaS3,spaceGroup:P2_1/c,id:mp-541686} |
| RD_617274983409_000 | computation | Reference Data From Materials Project: {formula:Ru6C17S2O17,spaceGroup:P2_12_12_1,id:mp-650984} |
| RD_617275386760_000 | computation | Reference Data From Materials Project: {formula:MnTe,spaceGroup:P6_3/mmc,id:mp-404} |
| RD_617280584863_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:P2_1nm,id:mp-763052} |
| RD_617294493581_000 | computation | Reference Data From Materials Project: {formula:Ho2Ti2O7,spaceGroup:Fd-3m,id:mp-33948} |
| RD_617295194685_000 | computation | Reference Data From Materials Project: {formula:UAg2(WO5)2,spaceGroup:Pmnb,id:mp-566662} |
| RD_617300930863_000 | computation | Reference Data From Materials Project: {formula:BaPr(CoO3)2,spaceGroup:P4/mmm,id:mp-24856} |
| RD_617321545553_000 | computation | Reference Data From Materials Project: {formula:Eu2SiCl2O3,spaceGroup:I4/m,id:mp-555322} |
| RD_617327920886_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_617329420005_000 | computation | Reference Data From Materials Project: {formula:AcCdHg2,spaceGroup:Fm-3m,id:mp-864644} |
| RD_617339848384_000 | computation | Reference Data From Materials Project: {formula:Li2FeNi(PO4)2,spaceGroup:P2_1/m,id:mp-769706} |
| RD_617345271097_000 | computation | Reference Data From Materials Project: {formula:V2PC,spaceGroup:P6_3/mmc,id:mp-8044} |
| RD_617347678143_000 | computation | Reference Data From Materials Project: {formula:Tb2O3,spaceGroup:Pn-3m,id:mp-32927} |
| RD_617351519144_000 | computation | Reference Data From Materials Project: {formula:Ca2BHN2,spaceGroup:Pmnb,id:mp-24266} |
| RD_617361836903_000 | computation | Reference Data From Materials Project: {formula:Li4CrCo3(PO4)4,spaceGroup:Pm,id:mp-762038} |
| RD_617375999463_000 | computation | Reference Data From Materials Project: {formula:BaGe2,spaceGroup:Pmnb,id:mp-2139} |
| RD_617376195482_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:Cmc2_1,id:mp-697111} |
| RD_617379379788_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_617380032624_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_617410457964_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pc2_1n,id:mp-766651} |
| RD_617415000078_000 | computation | Reference Data From Materials Project: {formula:ScIn3,spaceGroup:Pm-3m,id:mp-20539} |
| RD_617418086470_000 | computation | Reference Data From Materials Project: {formula:NiB,spaceGroup:Ccmm,id:mp-14019} |
| RD_617428100067_000 | computation | Reference Data From Materials Project: {formula:NbRu,spaceGroup:Pm-3m,id:mp-11516} |
| RD_617437593068_000 | computation | Reference Data From Materials Project: {formula:S5N5Cl,spaceGroup:C2/c,id:mp-28374} |
| RD_617456576581_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:P3m1,id:mp-570136} |
| RD_617468521290_000 | computation | Reference Data From Materials Project: {formula:YbThRh2,spaceGroup:Fm-3m,id:mp-865217} |
| RD_617476628730_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:P3_221,id:mp-223} |
| RD_617511208485_000 | computation | Reference Data From Materials Project: {formula:Li3Fe5OF11,spaceGroup:P1,id:mp-779353} |
| RD_617511604451_000 | computation | Reference Data From Materials Project: {formula:K4Mn2H16S4O23,spaceGroup:P1,id:mp-698687} |
| RD_617538611617_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:P-1,id:mp-770249} |
| RD_617539084551_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_617569238884_000 | computation | Reference Data From Materials Project: {formula:LiCoPCO7,spaceGroup:P2_1,id:mp-25481} |
| RD_617581923646_000 | computation | Reference Data From Materials Project: {formula:Ta2VOs,spaceGroup:Fm-3m,id:mp-864670} |
| RD_617614591847_000 | computation | Reference Data From Materials Project: {formula:Ba2CuF6,spaceGroup:Ccme,id:mp-3879} |
| RD_617624532009_000 | computation | Reference Data From Materials Project: {formula:Fe3NiN,spaceGroup:Pm-3m,id:mp-567703} |
| RD_617678658894_000 | computation | Reference Data From Materials Project: {formula:Li5ReO6,spaceGroup:C2/m,id:mp-5061} |
| RD_617698634605_000 | computation | Reference Data From Materials Project: {formula:CaSiPt,spaceGroup:P2_1/c,id:mp-8982} |
| RD_617700568707_000 | computation | Reference Data From Materials Project: {formula:CeInAg2,spaceGroup:Fm-3m,id:mp-672191} |
| RD_617708214523_000 | computation | Reference Data From Materials Project: {formula:K2NaInP2,spaceGroup:Imcb,id:mp-21511} |
| RD_617714605518_000 | computation | Reference Data From Materials Project: {formula:Na2MoSeO6,spaceGroup:P2_13,id:mp-567030} |
| RD_617733137410_000 | computation | Reference Data From Materials Project: {formula:UCl3,spaceGroup:P6_3/m,id:mp-23208} |
| RD_617736659090_000 | computation | Reference Data From Materials Project: {formula:Sc3(MnGa3)2,spaceGroup:Pnma,id:mp-30652} |
| RD_617756520284_000 | computation | Reference Data From Materials Project: {formula:Mn4Al19,spaceGroup:Pm3,id:mp-30526} |
| RD_617784033470_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-10281} |
| RD_617795177792_000 | computation | Reference Data From Materials Project: {formula:Li3Co3(PO4)4,spaceGroup:P2_1,id:mp-31609} |
| RD_617798775780_000 | computation | Reference Data From Materials Project: {formula:MnCoSi,spaceGroup:Pmnb,id:mp-19809} |
| RD_617813455230_000 | computation | Reference Data From Materials Project: {formula:LiTm2Tc,spaceGroup:Fm-3m,id:mp-862545} |
| RD_617839409259_000 | computation | Reference Data From Materials Project: {formula:K3GdSi2O7,spaceGroup:P6_3/mcm,id:mp-680437} |
| RD_617844356038_000 | computation | Reference Data From Materials Project: {formula:SrZn5,spaceGroup:Pmcn,id:mp-1435} |
| RD_617847949948_000 | computation | Reference Data From Materials Project: {formula:Na8Fe7(PO4)8,spaceGroup:Cm,id:mp-764167} |
| RD_617853314084_000 | computation | Reference Data From Materials Project: {formula:Lu2Mn12P7,spaceGroup:P-6,id:mp-865350} |
| RD_617855067356_000 | computation | Reference Data From Materials Project: {formula:Li3V(PO4)2,spaceGroup:C2/m,id:mp-32456} |
| RD_617862241717_000 | computation | Reference Data From Materials Project: {formula:Dy(ClO4)3,spaceGroup:P6_3/m,id:mp-768147} |
| RD_617864012653_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P3_121,id:mp-769764} |
| RD_617871755788_000 | computation | Reference Data From Materials Project: {formula:BiTeCl,spaceGroup:P6_3mc,id:mp-28944} |
| RD_617897064197_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe2(PO4)3,spaceGroup:C2,id:mp-767440} |
| RD_617901971530_000 | computation | Reference Data From Materials Project: {formula:Sb2BrF17,spaceGroup:P2_1/c,id:mp-559807} |
| RD_617908762477_000 | computation | Reference Data From Materials Project: {formula:ZrO2,spaceGroup:P4_2/mnm,id:mp-775909} |
| RD_617918607118_000 | computation | Reference Data From Materials Project: {formula:La4MnO8,spaceGroup:I4_1/amd,id:mp-769598} |
| RD_617919524345_000 | computation | Reference Data From Materials Project: {formula:SrLi2Nb2O7,spaceGroup:Ccmm,id:mp-557857} |
| RD_617920037748_000 | computation | Reference Data From Materials Project: {formula:NaScP2(HO4)2,spaceGroup:Cc,id:mp-779682} |
| RD_617920332191_000 | computation | Reference Data From Materials Project: {formula:Pb2SO5,spaceGroup:C2/m,id:mp-21497} |
| RD_617922541645_000 | computation | Reference Data From Materials Project: {formula:HfTaTc2,spaceGroup:Fm-3m,id:mp-865038} |
| RD_617936201667_000 | computation | Reference Data From Materials Project: {formula:TiH,spaceGroup:P4_2/mmc,id:mp-690760} |
| RD_617944132973_000 | computation | Reference Data From Materials Project: {formula:U2H14S2O19,spaceGroup:P2_1ca,id:mp-706594} |
| RD_617952121657_000 | computation | Reference Data From Materials Project: {formula:Al2H12(SeO5)3,spaceGroup:P-62c,id:mp-707424} |
| RD_617958904572_000 | computation | Reference Data From Materials Project: {formula:Na5FeHO4,spaceGroup:Pnma,id:mp-762875} |
| RD_617988433292_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_617993320557_000 | computation | Reference Data From Materials Project: {formula:NbCuO3F,spaceGroup:P-1,id:mp-545525} |
| RD_618010646939_000 | computation | Reference Data From Materials Project: {formula:ZrZn3,spaceGroup:P6_3/mmc,id:mp-864889} |
| RD_618036776640_000 | computation | N in AFLOW crystal prototype A_cP8_205_c (alpha-N2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_618046077346_000 | computation | Reference Data From Materials Project: {formula:TmInCu2,spaceGroup:Fm-3m,id:mp-622636} |
| RD_618066468795_000 | computation | Reference Data From Materials Project: {formula:Pu,spaceGroup:Fddd,id:mp-571261} |
| RD_618127120208_000 | computation | Reference Data From Materials Project: {formula:Tb2Fe2Si2C,spaceGroup:C2/m,id:mp-6624} |
| RD_618132151666_000 | computation | Reference Data From Materials Project: {formula:NaLuCl4,spaceGroup:Pcnb,id:mp-29001} |
| RD_618162203002_000 | computation | Reference Data From Materials Project: {formula:NaNiPO4,spaceGroup:Cmcm,id:mp-764105} |
| RD_618174904782_000 | computation | Reference Data From Materials Project: {formula:In3Co,spaceGroup:P4_2/mnm,id:mp-22236} |
| RD_618188070480_000 | computation | Reference Data From Materials Project: {formula:K2PO4,spaceGroup:P2_1/c,id:mp-555840} |
| RD_618192205256_000 | computation | Reference Data From Materials Project: {formula:NaSmHg2,spaceGroup:Fm-3m,id:mp-865108} |
| RD_618195341623_000 | computation | Reference Data From Materials Project: {formula:Ca2Co12P7,spaceGroup:P-6,id:mp-10923} |
| RD_618204218417_000 | computation | Reference Data From Materials Project: {formula:Tb3Ge5,spaceGroup:Fd2d,id:mp-2321} |
| RD_618211701538_000 | computation | Reference Data From Materials Project: {formula:In5S5Br,spaceGroup:Pmn2_1,id:mp-510347} |
| RD_618227324048_000 | computation | Reference Data From Materials Project: {formula:BiOF,spaceGroup:Pbca,id:mp-759870} |
| RD_618259981528_000 | computation | Ca 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_618276744996_000 | computation | Reference Data From Materials Project: {formula:Ba(H2O3)2,spaceGroup:P1,id:mp-626015} |
| RD_618297705880_000 | computation | Reference Data From Materials Project: {formula:La3Co,spaceGroup:Pbnm,id:mp-640095} |
| RD_618306100308_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P31c,id:mp-758880} |
| RD_618308204118_000 | computation | Reference Data From Materials Project: {formula:Ba(CuAs)2,spaceGroup:I4/mmm,id:mp-9247} |
| RD_618333057885_000 | computation | Reference Data From Materials Project: {formula:Li15Ti11Nb5O42,spaceGroup:P3,id:mp-767393} |
| RD_618336836229_000 | computation | Reference Data From Materials Project: {formula:CaGaAu,spaceGroup:Pmnb,id:mp-11811} |
| RD_618342546545_000 | computation | Reference Data From Materials Project: {formula:EuZn5,spaceGroup:P6/mmm,id:mp-2436} |
| RD_618346518998_000 | computation | Reference Data From Materials Project: {formula:Li2PWO6,spaceGroup:C2/c,id:mp-763423} |
| RD_618387992617_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3FeO8,spaceGroup:C2/m,id:mp-780014} |
| RD_618396857824_000 | computation | Reference Data From Materials Project: {formula:Ho2WO6,spaceGroup:P2/c,id:mp-775211} |
| RD_618401619479_000 | computation | Reference Data From Materials Project: {formula:LiFe2(SiO4)2,spaceGroup:P6_422,id:mp-850962} |
| RD_618408883369_000 | computation | Reference Data From Materials Project: {formula:K6BiH3(Cl2F)4,spaceGroup:P6_3mc,id:mp-696998} |
| RD_618415799822_000 | computation | Reference Data From Materials Project: {formula:Cr2PIO4,spaceGroup:P2_1/c,id:mp-567092} |
| RD_618418873137_000 | computation | Reference Data From Materials Project: {formula:MnSiRh2,spaceGroup:Fm-3m,id:mp-865015} |
| RD_618434444167_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:P6/mmm,id:mp-715590} |
| RD_618439572051_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(HO5)2,spaceGroup:P1,id:mp-849523} |
| RD_618459395018_000 | computation | Reference Data From Materials Project: {formula:K3Co(CN)6,spaceGroup:P2_1/c,id:mp-672349} |
| RD_618471570690_000 | computation | Reference Data From Materials Project: {formula:Sr(MgAs)2,spaceGroup:P-3m1,id:mp-867194} |
| RD_618472412762_000 | computation | Reference Data From Materials Project: {formula:Gd2MgTl,spaceGroup:Fm-3m,id:mp-865316} |
| RD_618478414039_000 | computation | Reference Data From Materials Project: {formula:Pr2AgIr,spaceGroup:Fm-3m,id:mp-861497} |
| RD_618498093896_000 | computation | Reference Data From Materials Project: {formula:Li2Si3NiO8,spaceGroup:P2_1,id:mp-863897} |
| RD_618509964676_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1/c,id:mp-777696} |
| RD_618518799551_000 | computation | Reference Data From Materials Project: {formula:HS8N,spaceGroup:Pc2_1b,id:mp-29491} |
| RD_618525126904_000 | computation | Reference Data From Materials Project: {formula:USO6,spaceGroup:P2_1/c,id:mp-17637} |
| RD_618539404867_000 | computation | Reference Data From Materials Project: {formula:MnWN2,spaceGroup:P6_3mc,id:mp-29026} |
| RD_618539748812_000 | computation | Reference Data From Materials Project: {formula:ZrNCl,spaceGroup:P-3m1,id:mp-632657} |
| RD_618560255148_000 | computation | Cs in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_618604314892_000 | computation | Reference Data From Materials Project: {formula:Mg3In,spaceGroup:Pm-3m,id:mp-569125} |
| RD_618626467336_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_618633126023_000 | computation | Reference Data From Materials Project: {formula:K2Sn(H2N)6,spaceGroup:R-3,id:mp-643371} |
| RD_618636806642_000 | computation | Reference Data From Materials Project: {formula:YRh5,spaceGroup:P6/mmm,id:mp-11565} |
| RD_618652811160_000 | computation | Reference Data From Materials Project: {formula:Pr3SiCuS7,spaceGroup:P6_3,id:mp-555893} |
| RD_618681371747_000 | computation | Reference Data From Materials Project: {formula:ReTeS,spaceGroup:F-43m,id:mp-5222} |
| RD_618681723414_000 | computation | Reference Data From Materials Project: {formula:KYP2O7,spaceGroup:P2_1/c,id:mp-554508} |
| RD_618692096610_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_702405665861_000 and ClusterEnergyAndForces_7atom_Si__TE_702405665861_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_618694677476_000 | computation | Reference Data From Materials Project: {formula:CoH20S2N6ClO4,spaceGroup:P2_1/c,id:mp-735513} |
| RD_618704979504_000 | computation | CsF 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_618714726360_000 | computation | Reference Data From Materials Project: {formula:ThGa2,spaceGroup:I4_1/amd,id:mp-2067} |
| RD_618725466974_000 | computation | Reference Data From Materials Project: {formula:Eu5Si(Cl3O2)2,spaceGroup:C2/c,id:mp-669318} |
| RD_618730312940_000 | computation | Reference Data From Materials Project: {formula:MnHO2,spaceGroup:Pbnm,id:mp-626303} |
| RD_618730696045_000 | computation | Reference Data From Materials Project: {formula:Mg(ReO4)2,spaceGroup:P-3,id:mp-754311} |
| RD_618740214804_000 | computation | Reference Data From Materials Project: {formula:AlH12(OF)5,spaceGroup:P1,id:mp-721369} |
| RD_618744289448_000 | computation | Reference Data From Materials Project: {formula:Er2P4O13,spaceGroup:P2_1/c,id:mp-772958} |
| RD_618765415274_000 | computation | Reference Data From Materials Project: {formula:RbCa2Ta3O10,spaceGroup:P4/mmm,id:mp-6680} |
| RD_618796154127_000 | computation | Reference Data From Materials Project: {formula:Li11(CoO4)2,spaceGroup:C222_1,id:mp-769483} |
| RD_618806420123_000 | computation | Reference Data From Materials Project: {formula:KNbO3,spaceGroup:P4mm,id:mp-4342} |
| RD_618824920984_000 | computation | Reference Data From Materials Project: {formula:CoSnH12(OF)6,spaceGroup:R-3,id:mp-505208} |
| RD_618837538769_000 | computation | Reference Data From Materials Project: {formula:NaSiBO4,spaceGroup:P6_3,id:mp-556740} |
| RD_618841196954_000 | computation | Reference Data From Materials Project: {formula:KPrTe4,spaceGroup:P4/nbm,id:mp-11132} |
| RD_618858140125_000 | computation | Reference Data From Materials Project: {formula:Li12Mn11Fe(PO4)12,spaceGroup:Pm,id:mp-775195} |
| RD_618880333566_000 | computation | Reference Data From Materials Project: {formula:AsH5C2(OF3)2,spaceGroup:P2_1/c,id:mp-555110} |
| RD_618921645901_000 | computation | Reference Data From Materials Project: {formula:AlFe2,spaceGroup:Fd-3m,id:mp-31184} |
| RD_618922683716_000 | computation | Reference Data From Materials Project: {formula:KHS,spaceGroup:R3m,id:mp-38011} |
| RD_618927578971_000 | computation | Reference Data From Materials Project: {formula:RbI,spaceGroup:Fm-3m,id:mp-22903} |
| RD_618931236034_000 | computation | Reference Data From Materials Project: {formula:FeAgO2,spaceGroup:P6_3/mmc,id:mp-18966} |
| RD_618953817645_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:Pm,id:mp-774394} |
| RD_618964345269_000 | computation | Reference Data From Materials Project: {formula:PrNdO2,spaceGroup:I4_1/amd,id:mp-755431} |
| RD_618980878689_000 | computation | Reference Data From Materials Project: {formula:PCl5,spaceGroup:P4/n,id:mp-23228} |
| RD_618998028002_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi2I9,spaceGroup:P6_3/mmc,id:mp-624214} |
| RD_618998100352_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3mc,id:mp-567770} |
| RD_619005316445_000 | computation | Reference Data From Materials Project: {formula:ScAg4,spaceGroup:I4/m,id:mp-30354} |
| RD_619038703009_000 | computation | Reference Data From Materials Project: {formula:LiAlVO4,spaceGroup:P1,id:mp-769572} |
| RD_619040068981_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:Cc,id:mp-773384} |
| RD_619045060052_000 | computation | Reference Data From Materials Project: {formula:Sm3SiCuS7,spaceGroup:P6_3,id:mp-554097} |
| RD_619057221184_000 | computation | Reference Data From Materials Project: {formula:Na2Zr(MoO4)3,spaceGroup:C2/c,id:mp-541642} |
| RD_619079598276_000 | computation | Reference Data From Materials Project: {formula:Er2Si2O7,spaceGroup:P2_1/c,id:mp-7624} |
| RD_619082813337_000 | computation | Reference Data From Materials Project: {formula:Sr5(AuO4)2,spaceGroup:I4/mmm,id:mp-28796} |
| RD_619090494099_000 | computation | Reference Data From Materials Project: {formula:Na5SnP3,spaceGroup:P2_1/c,id:mp-18317} |
| RD_619106361170_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:Pc,id:mp-764451} |
| RD_619117515595_000 | computation | Reference Data From Materials Project: {formula:AlCuO2,spaceGroup:R-3m,id:mp-3748} |
| RD_619131936789_000 | computation | Reference Data From Materials Project: {formula:Li2VP4(H4O5)4,spaceGroup:P2_1/c,id:mp-763755} |
| RD_619140047857_000 | computation | Ge in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_619143330853_000 | computation | Reference Data From Materials Project: {formula:Cu29(Ag6As7)2,spaceGroup:P1,id:mp-532348} |
| RD_619153958442_000 | computation | Reference Data From Materials Project: {formula:La2CuSnO6,spaceGroup:P2_1/m,id:mp-14735} |
| RD_619169111209_000 | computation | Reference Data From Materials Project: {formula:Th2MnN3,spaceGroup:Immm,id:mp-3923} |
| RD_619174820193_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:P2_1/c,id:mp-762283} |
| RD_619211548348_000 | computation | Reference Data From Materials Project: {formula:Tl5Te3,spaceGroup:I4/mcm,id:mp-174} |
| RD_619215967420_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P1,id:mp-32408} |
| RD_619237558222_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-778754} |