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_581611251009_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_581622724373_000 | computation | Reference Data From Materials Project: {formula:Li2VCr2O6,spaceGroup:C2/m,id:mp-850093} |
| RD_581624279120_000 | computation | Reference Data From Materials Project: {formula:PuH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-505716} |
| RD_581633452948_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P-1,id:mp-777512} |
| RD_581634950785_000 | computation | Reference Data From Materials Project: {formula:PuBiPd2,spaceGroup:Fm-3m,id:mp-861726} |
| RD_581637269403_000 | computation | Reference Data From Materials Project: {formula:K2CuF4,spaceGroup:I4/mmm,id:mp-5699} |
| RD_581670341298_000 | computation | Reference Data From Materials Project: {formula:Eu(CdP)2,spaceGroup:P-3m1,id:mp-22609} |
| RD_581718374102_000 | computation | Reference Data From Materials Project: {formula:CuAsF7,spaceGroup:Ibmm,id:mp-31237} |
| RD_581722009287_000 | computation | Reference Data From Materials Project: {formula:V2CuBr,spaceGroup:Fm-3m,id:mp-631442} |
| RD_581730749002_000 | computation | Reference Data From Materials Project: {formula:Na2FeO2,spaceGroup:Cmc2_1,id:mp-849318} |
| RD_581753146644_000 | computation | Reference Data From Materials Project: {formula:Na6MnS4,spaceGroup:P6_3mc,id:mp-5055} |
| RD_581776544623_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:P2_13,id:mp-10904} |
| RD_581811228875_000 | computation | Reference Data From Materials Project: {formula:Li5CuF8,spaceGroup:Cmmm,id:mp-759224} |
| RD_581818568271_000 | computation | Reference Data From Materials Project: {formula:NiH12(BrO6)2,spaceGroup:Pa3,id:mp-743609} |
| RD_581828829059_000 | computation | Reference Data From Materials Project: {formula:Na5NiO4,spaceGroup:Pcab,id:mp-32318} |
| RD_581844627498_000 | computation | Reference Data From Materials Project: {formula:TbCd,spaceGroup:Pm-3m,id:mp-721} |
| RD_581849077949_000 | computation | Reference Data From Materials Project: {formula:Ca3(GaN2)2,spaceGroup:C2/c,id:mp-571162} |
| RD_581876590199_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_581883005167_000 | computation | Reference Data From Materials Project: {formula:B5H12NO12,spaceGroup:Cc2e,id:mp-703444} |
| RD_581886023802_000 | computation | Reference Data From Materials Project: {formula:BaNaZrF7,spaceGroup:Pmnb,id:mp-560732} |
| RD_581907318510_000 | computation | Reference Data From Materials Project: {formula:Na4Ni2P(CO4)4,spaceGroup:Fddd,id:mp-779851} |
| RD_581912627955_000 | computation | Reference Data From Materials Project: {formula:In2FeS4,spaceGroup:Fd-3m,id:mp-21112} |
| RD_581914685503_000 | computation | Reference Data From Materials Project: {formula:K2SrIn7,spaceGroup:Cmcm,id:mp-867362} |
| RD_581921106678_000 | computation | Reference Data From Materials Project: {formula:ScH3NCl3,spaceGroup:P-1,id:mp-24741} |
| RD_581930201469_000 | computation | Reference Data From Materials Project: {formula:SnPd3,spaceGroup:Pm-3m,id:mp-718} |
| RD_581970365895_000 | computation | Reference Data From Materials Project: {formula:VHO3,spaceGroup:Cm,id:mp-627209} |
| RD_581986433700_000 | computation | Reference Data From Materials Project: {formula:Li3TiV3O8,spaceGroup:P6_3mc,id:mp-765678} |
| RD_581991841267_000 | computation | Reference Data From Materials Project: {formula:La6Si7Br3,spaceGroup:Pmnm,id:mp-29560} |
| RD_581994763840_000 | computation | Reference Data From Materials Project: {formula:Li2CrCuO4,spaceGroup:Imma,id:mp-773344} |
| RD_582000329441_000 | computation | Reference Data From Materials Project: {formula:Hg6Sb5Br7,spaceGroup:Pa3,id:mp-23453} |
| RD_582011992336_000 | computation | Reference Data From Materials Project: {formula:Gd(FeSi)2,spaceGroup:I4/mmm,id:mp-542986} |
| RD_582012674543_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:P-1,id:mp-782638} |
| RD_582033454325_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_582040016028_000 | computation | Reference Data From Materials Project: {formula:Rb2Te,spaceGroup:Fm-3m,id:mp-441} |
| RD_582053283427_000 | computation | Reference Data From Materials Project: {formula:HfSiO4,spaceGroup:I4_1/amd,id:mp-4609} |
| RD_582056632111_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:I4_1/amd,id:mp-770635} |
| RD_582067215108_000 | computation | Reference Data From Materials Project: {formula:Cs3BiCl6,spaceGroup:C2/c,id:mp-570123} |
| RD_582083989513_000 | computation | Reference Data From Materials Project: {formula:SrMnV2(AgO4)2,spaceGroup:C2/c,id:mp-561287} |
| RD_582087612560_000 | computation | Reference Data From Materials Project: {formula:Na5InO4,spaceGroup:Pnmm,id:mp-8840} |
| RD_582088603832_000 | computation | Reference Data From Materials Project: {formula:YbSiPt2,spaceGroup:Pnma,id:mp-864645} |
| RD_582093155058_000 | computation | Reference Data From Materials Project: {formula:TlFeS2,spaceGroup:C2/m,id:mp-3849} |
| RD_582095106120_000 | computation | Reference Data From Materials Project: {formula:RbTaN2,spaceGroup:Pbca,id:mp-568557} |
| RD_582098493893_000 | computation | Reference Data From Materials Project: {formula:LiZnP,spaceGroup:F-43m,id:mp-569685} |
| RD_582099038679_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_582124086968_000 | computation | Reference Data From Materials Project: {formula:Li2B2S5,spaceGroup:Cmcm,id:mp-29410} |
| RD_582141268347_000 | computation | MgPb in AFLOW crystal prototype A2B_oP12_62_2c_c (metal-oxide; O2Zr1, ICSD #56696). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_582153571245_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:P2_1,id:mp-759141} |
| RD_582154779167_000 | computation | Reference Data From Materials Project: {formula:Li10V5Cr3O16,spaceGroup:Cm,id:mp-764037} |
| RD_582156720501_000 | computation | Reference Data From Materials Project: {formula:Li3V2F12,spaceGroup:Pc,id:mp-765275} |
| RD_582172718351_000 | computation | Reference Data From Materials Project: {formula:Rb2MnO4,spaceGroup:Pmnb,id:mp-541438} |
| RD_582199237660_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_582199771982_000 | computation | Reference Data From Materials Project: {formula:Pb2O3,spaceGroup:P2_1/m,id:mp-608439} |
| RD_582210294781_000 | computation | Reference Data From Materials Project: {formula:Mo3Os,spaceGroup:Pm-3n,id:mp-801} |
| RD_582215608242_000 | computation | Reference Data From Materials Project: {formula:Li2Mn15O32,spaceGroup:R3m,id:mp-34891} |
| RD_582239473581_000 | computation | Reference Data From Materials Project: {formula:Li32Mn13Cr3O48,spaceGroup:P1,id:mp-778798} |
| RD_582253339946_000 | computation | Reference Data From Materials Project: {formula:CeF3,spaceGroup:P-3c1,id:mp-510560} |
| RD_582254454924_000 | computation | Reference Data From Materials Project: {formula:KH2SeNO3,spaceGroup:P2_1/c,id:mp-707976} |
| RD_582259066768_000 | computation | Reference Data From Materials Project: {formula:BaAsHO4,spaceGroup:Pbca,id:mp-23810} |
| RD_582259613410_000 | computation | Reference Data From Materials Project: {formula:NaZn(HO)3,spaceGroup:P4_2bc,id:mp-695960} |
| RD_582261961007_000 | computation | Reference Data From Materials Project: {formula:CaB2Rh3,spaceGroup:P6/mmm,id:mp-28705} |
| RD_582273365855_000 | computation | Reference Data From Materials Project: {formula:NbRu,spaceGroup:P4/mmm,id:mp-432} |
| RD_582275055603_000 | computation | Reference Data From Materials Project: {formula:GdPO4,spaceGroup:P2_1/c,id:mp-3735} |
| RD_582287108614_000 | computation | Reference Data From Materials Project: {formula:Na5Cr2P(CO4)4,spaceGroup:Fd2d,id:mp-778332} |
| RD_582295079545_000 | computation | Reference Data From Materials Project: {formula:Ni(RhO2)2,spaceGroup:Fd-3m,id:mp-19307} |
| RD_582347495478_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(BO3)4,spaceGroup:P1,id:mp-778926} |
| RD_582350922397_000 | computation | Reference Data From Materials Project: {formula:La2NiO4,spaceGroup:Cmc2_1,id:mp-690517} |
| RD_582353859129_000 | computation | Reference Data From Materials Project: {formula:YRu2,spaceGroup:P6_3/mmc,id:mp-568186} |
| RD_582353980744_000 | computation | Reference Data From Materials Project: {formula:CsI,spaceGroup:Fm-3m,id:mp-614603} |
| RD_582369646777_000 | computation | Reference Data From Materials Project: {formula:SnH22(Cl3O5)2,spaceGroup:P2_1/c,id:mp-554808} |
| RD_582376623713_000 | computation | Reference Data From Materials Project: {formula:NiH12(BrO6)2,spaceGroup:Pa3,id:mp-743609} |
| RD_582424474109_000 | computation | Reference Data From Materials Project: {formula:KFe2P2H5O11,spaceGroup:P2_1/c,id:mp-735566} |
| RD_582446618530_000 | computation | Reference Data From Materials Project: {formula:NaAl3P2(HO3)4,spaceGroup:P2_1/c,id:mp-706525} |
| RD_582450641828_000 | computation | Reference Data From Materials Project: {formula:Cr2(MoO4)3,spaceGroup:Pbna,id:mp-647862} |
| RD_582486757203_000 | computation | Reference Data From Materials Project: {formula:CsScP2(HO4)2,spaceGroup:P2_1/c,id:mp-543046} |
| RD_582490437286_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:Fd-3m,id:mp-117} |
| RD_582498521627_000 | computation | Reference Data From Materials Project: {formula:H9C2N11O8,spaceGroup:C2/c,id:mp-707917} |
| RD_582500362879_000 | computation | Reference Data From Materials Project: {formula:Dy(ClO4)3,spaceGroup:P6_3/m,id:mp-768147} |
| RD_582511100554_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_582515636837_000 | computation | Reference Data From Materials Project: {formula:Mg6Si7Cu16,spaceGroup:Fm-3m,id:mp-21612} |
| RD_582518880510_000 | computation | Reference Data From Materials Project: {formula:HS3N,spaceGroup:Pbca,id:mp-706654} |
| RD_582532483973_000 | computation | Reference Data From Materials Project: {formula:PbSO3,spaceGroup:Pmcn,id:mp-20507} |
| RD_582539341939_000 | computation | Reference Data From Materials Project: {formula:CsKNa2Li12(SiO4)4,spaceGroup:I4/m,id:mp-17718} |
| RD_582575986500_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:I4_1/amd,id:mp-38280} |
| RD_582594309641_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:Fm-3m,id:mp-1265} |
| RD_582607194208_000 | computation | Reference Data From Materials Project: {formula:NaH3(SeO3)2,spaceGroup:P2_1/c,id:mp-696842} |
| RD_582610505414_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P-3m1,id:mp-763051} |
| RD_582617060602_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5CoO12,spaceGroup:P1,id:mp-765276} |
| RD_582667915071_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_582670368764_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P1,id:mp-763072} |
| RD_582673044546_000 | computation | Reference Data From Materials Project: {formula:Fe2CoO4,spaceGroup:C2,id:mp-691111} |
| RD_582693993591_000 | computation | Reference Data From Materials Project: {formula:Er5Zr3(Ni4As3)4,spaceGroup:P-62m,id:mp-569804} |
| RD_582712406300_000 | computation | Reference Data From Materials Project: {formula:NaInH8(NF3)2,spaceGroup:Fm-3m,id:mp-643394} |
| RD_582713480938_000 | computation | Reference Data From Materials Project: {formula:FeH8(ClO2)2,spaceGroup:P2_1/c,id:mp-744948} |
| RD_582721415554_000 | computation | Reference Data From Materials Project: {formula:Ba2MgWO6,spaceGroup:Fm-3m,id:mp-18986} |
| RD_582723853262_000 | computation | Reference Data From Materials Project: {formula:Sr2DyGaCu2O7,spaceGroup:I2cm,id:mp-653925} |
| RD_582765546108_000 | computation | Reference Data From Materials Project: {formula:ZnRhF6,spaceGroup:R-3,id:mp-15637} |
| RD_582769508392_000 | computation | Reference Data From Materials Project: {formula:Ba(Ge3Pt)4,spaceGroup:Im3,id:mp-642304} |
| RD_582771952394_000 | computation | Reference Data From Materials Project: {formula:Dy2Ni12P7,spaceGroup:P-6,id:mp-864836} |
| RD_582803672865_000 | computation | Reference Data From Materials Project: {formula:Lu3AlO6,spaceGroup:R-3,id:mp-756742} |
| RD_582809439344_000 | computation | Reference Data From Materials Project: {formula:Eu2Si2O7,spaceGroup:P2_1/c,id:mp-505818} |
| RD_582813629459_000 | computation | Reference Data From Materials Project: {formula:CsAgCl2,spaceGroup:P4/nmm,id:mp-567558} |
| RD_582826393775_000 | computation | Reference Data From Materials Project: {formula:ZrVF6,spaceGroup:Fm-3m,id:mp-557686} |
| RD_582832236040_000 | computation | Reference Data From Materials Project: {formula:Li2SnBPO7,spaceGroup:P2_1/m,id:mp-771707} |
| RD_582837495566_000 | computation | Reference Data From Materials Project: {formula:U4Ga12Pd,spaceGroup:Im-3m,id:mp-641564} |
| RD_582837685621_000 | computation | Reference Data From Materials Project: {formula:Ba4Ti12O27,spaceGroup:C2/m,id:mp-15761} |
| RD_582878022736_000 | computation | OTi in AFLOW crystal prototype AB3_hP8_193_b_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_582880939525_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P1,id:mp-556985} |
| RD_582884685587_000 | computation | Reference Data From Materials Project: {formula:EuSi2,spaceGroup:P6/mmm,id:mp-19862} |
| RD_582893947865_000 | computation | Reference Data From Materials Project: {formula:AgSbPbS3,spaceGroup:P2_1/c,id:mp-605863} |
| RD_582910458488_000 | computation | Reference Data From Materials Project: {formula:CeOF,spaceGroup:P4/nmm,id:mp-755074} |
| RD_582922011089_000 | computation | Reference Data From Materials Project: {formula:CsBC3NOF9,spaceGroup:P2_1/c,id:mp-555532} |
| RD_582985188329_000 | computation | Reference Data From Materials Project: {formula:BaGa2,spaceGroup:P6/mmm,id:mp-1219} |
| RD_583009229251_000 | computation | Reference Data From Materials Project: {formula:CaMgAsO4F,spaceGroup:Cc,id:mp-558016} |
| RD_583107087371_000 | computation | Reference Data From Materials Project: {formula:K4GeH4N2O3,spaceGroup:P2_1/c,id:mp-720197} |
| RD_583114005713_000 | computation | Reference Data From Materials Project: {formula:TiGaCo2,spaceGroup:Fm-3m,id:mp-20145} |
| RD_583141829019_000 | computation | Reference Data From Materials Project: {formula:Na3CuO2,spaceGroup:Icma,id:mp-754352} |
| RD_583146140036_000 | computation | Reference Data From Materials Project: {formula:Li7Fe3Ni(PO4)6,spaceGroup:R3,id:mp-775193} |
| RD_583148102041_000 | computation | Reference Data From Materials Project: {formula:Ge2N2O,spaceGroup:P-3m1,id:mp-777843} |
| RD_583161004098_000 | computation | Reference Data From Materials Project: {formula:YbMgAu,spaceGroup:Pmnb,id:mp-11080} |
| RD_583167227637_000 | computation | Reference Data From Materials Project: {formula:SrCrO3,spaceGroup:Pm-3m,id:mp-24914} |
| RD_583171803347_000 | computation | Reference Data From Materials Project: {formula:Ti4P3,spaceGroup:I-43d,id:mp-567920} |
| RD_583187255447_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571569} |
| RD_583195144832_000 | computation | Reference Data From Materials Project: {formula:Li17Ag12F29,spaceGroup:F-43m,id:mp-849476} |
| RD_583202565309_000 | computation | Reference Data From Materials Project: {formula:SnPt3,spaceGroup:Pm-3m,id:mp-20971} |
| RD_583205155756_000 | computation | Reference Data From Materials Project: {formula:Nb5Ga4,spaceGroup:P6_3/mcm,id:mp-18032} |
| RD_583230881945_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CuO8,spaceGroup:R3m,id:mp-849420} |
| RD_583265607480_000 | computation | Reference Data From Materials Project: {formula:Li5V3Cr2O10,spaceGroup:P-1,id:mp-771618} |
| RD_583271516416_000 | computation | Reference Data From Materials Project: {formula:Cs2CoSiO4,spaceGroup:Cmc2_1,id:mp-542168} |
| RD_583277502703_000 | computation | Reference Data From Materials Project: {formula:Sc(ClO4)3,spaceGroup:P6_3/m,id:mp-769148} |
| RD_583281172986_000 | computation | Reference Data From Materials Project: {formula:UTe2,spaceGroup:P4/nmm,id:mp-21335} |
| RD_583283325185_000 | computation | Reference Data From Materials Project: {formula:Tb2FeSi2,spaceGroup:C2/m,id:mp-31094} |
| RD_583296772298_000 | computation | Reference Data From Materials Project: {formula:Th7Co3,spaceGroup:P6_3mc,id:mp-30565} |
| RD_583296929749_000 | computation | Reference Data From Materials Project: {formula:H13C4NF2,spaceGroup:Pnmm,id:mp-554840} |
| RD_583319028244_000 | computation | Reference Data From Materials Project: {formula:Pd(PbBr3)2,spaceGroup:P2_1/c,id:mp-28983} |
| RD_583323422065_000 | computation | Reference Data From Materials Project: {formula:NaLi2N,spaceGroup:Fm-3m,id:mp-10525} |
| RD_583334039679_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:P-6,id:mp-19131} |
| RD_583344710434_000 | computation | Reference Data From Materials Project: {formula:Cr3SnN,spaceGroup:Pm-3m,id:mp-10376} |
| RD_583356112693_000 | computation | MnPd 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_583389762923_000 | computation | Reference Data From Materials Project: {formula:Mg(HO)2,spaceGroup:P3m1,id:mp-626149} |
| RD_583393020789_000 | computation | Reference Data From Materials Project: {formula:BaSmC2O6F,spaceGroup:R-3m,id:mp-15073} |
| RD_583424750787_000 | computation | Reference Data From Materials Project: {formula:Zr5Te6,spaceGroup:P-3m1,id:mp-29957} |
| RD_583425666387_000 | computation | Reference Data From Materials Project: {formula:He,spaceGroup:P6_3/mmc,id:mp-23156} |
| RD_583427090280_000 | computation | Reference Data From Materials Project: {formula:KLaPdO3,spaceGroup:C2/m,id:mp-556475} |
| RD_583441924271_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_583456820390_000 | computation | Reference Data From Materials Project: {formula:Cs5Si3AgO9,spaceGroup:P2_1/m,id:mp-554842} |
| RD_583464654385_000 | computation | Reference Data From Materials Project: {formula:Cd(CN)2,spaceGroup:P-43m,id:mp-4077} |
| RD_583472462394_000 | computation | Reference Data From Materials Project: {formula:ZrSeO,spaceGroup:P4/nmm,id:mp-756134} |
| RD_583473587223_000 | computation | Reference Data From Materials Project: {formula:LaPPd,spaceGroup:P6_3/mmc,id:mp-4336} |
| RD_583477041250_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:Imma,id:mp-5391} |
| RD_583477506482_000 | computation | Reference Data From Materials Project: {formula:Li5V6O5F19,spaceGroup:P1,id:mp-779337} |
| RD_583494424287_000 | computation | Reference Data From Materials Project: {formula:MnSnPt,spaceGroup:F-43m,id:mp-21418} |
| RD_583503794581_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6/mmm,id:mp-8602} |
| RD_583505308552_000 | computation | Reference Data From Materials Project: {formula:NbAlOs2,spaceGroup:Fm-3m,id:mp-865278} |
| RD_583507758369_000 | computation | Reference Data From Materials Project: {formula:MgBr2,spaceGroup:P-3m1,id:mp-30034} |
| RD_583509084520_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_583509220777_000 | computation | Reference Data From Materials Project: {formula:NiBTe,spaceGroup:F-43m,id:mp-631540} |
| RD_583510955119_000 | computation | Reference Data From Materials Project: {formula:EuPt2,spaceGroup:Fd-3m,id:mp-22797} |
| RD_583511045105_000 | computation | Reference Data From Materials Project: {formula:Zn8Ag5,spaceGroup:I-43m,id:mp-30361} |
| RD_583534254948_000 | computation | Reference Data From Materials Project: {formula:ErSF,spaceGroup:P4/nmm,id:mp-10932} |
| RD_583549546128_000 | computation | Reference Data From Materials Project: {formula:FePb2(CN)6,spaceGroup:P-3,id:mp-21239} |
| RD_583606786426_000 | computation | Reference Data From Materials Project: {formula:Pr,spaceGroup:P3_121,id:mp-567630} |
| RD_583607148246_000 | computation | CoTi 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_583620628768_000 | computation | Reference Data From Materials Project: {formula:HoGeAu,spaceGroup:P6_3mc,id:mp-5519} |
| RD_583622270914_000 | computation | SZn in AFLOW crystal prototype AB_hP36_156_6a6b6c_6a6b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_583629184723_000 | computation | Reference Data From Materials Project: {formula:TmMgHg2,spaceGroup:Fm-3m,id:mp-865981} |
| RD_583648829252_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr2Cu(PO4)6,spaceGroup:R3,id:mp-776120} |
| RD_583687392049_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(CoO3)2,spaceGroup:Ccme,id:mp-761650} |
| RD_583694155406_000 | computation | Reference Data From Materials Project: {formula:Ho(FeSn)6,spaceGroup:Immm,id:mp-683940} |
| RD_583708655013_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn5O16,spaceGroup:Cm,id:mp-773545} |
| RD_583710988744_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:P2_1/c,id:mp-19570} |
| RD_583714026483_000 | computation | Reference Data From Materials Project: {formula:SrInHg2,spaceGroup:Fm-3m,id:mp-867173} |
| RD_583737445486_000 | computation | Reference Data From Materials Project: {formula:Y3CuGeSe7,spaceGroup:P6_3,id:mp-17916} |
| RD_583741082444_000 | computation | Reference Data From Materials Project: {formula:Na2MnO3,spaceGroup:C2/m,id:mp-769949} |
| RD_583742538102_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-761515} |
| RD_583772980757_000 | computation | Reference Data From Materials Project: {formula:Bi2Se2Cl7,spaceGroup:P4/n,id:mp-29843} |
| RD_583785600977_000 | computation | Reference Data From Materials Project: {formula:Rb3IO,spaceGroup:P6_3/mmc,id:mp-29019} |
| RD_583790749850_000 | computation | Reference Data From Materials Project: {formula:TcP4,spaceGroup:Pbca,id:mp-28026} |
| RD_583804435634_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-849602} |
| RD_583814645143_000 | computation | Reference Data From Materials Project: {formula:Rb6C5,spaceGroup:P-62m,id:mp-33056} |
| RD_583822165720_000 | computation | Reference Data From Materials Project: {formula:SrTi11O20,spaceGroup:P-1,id:mp-28740} |
| RD_583841639828_000 | computation | Reference Data From Materials Project: {formula:PaIr3,spaceGroup:Pm-3m,id:mp-30741} |
| RD_583854713173_000 | computation | Reference Data From Materials Project: {formula:RbMnSb,spaceGroup:P4/nmm,id:mp-3165} |
| RD_583858642487_000 | computation | Reference Data From Materials Project: {formula:Li2Ge2O5,spaceGroup:Ccc2,id:mp-7998} |
| RD_583879894991_000 | computation | Reference Data From Materials Project: {formula:ClO2,spaceGroup:Pcab,id:mp-23207} |
| RD_583898688385_000 | computation | Reference Data From Materials Project: {formula:LiCu2F4,spaceGroup:P2_1/m,id:mp-752742} |
| RD_583902084014_000 | computation | Reference Data From Materials Project: {formula:KP(HO2)2,spaceGroup:P-1,id:mp-24263} |
| RD_583924846824_000 | computation | Reference Data From Materials Project: {formula:HfIr3,spaceGroup:Pm-3m,id:mp-2126} |
| RD_583946656973_000 | computation | Reference Data From Materials Project: {formula:TlBCl2,spaceGroup:F-43m,id:mp-631519} |
| RD_583958348102_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-775383} |
| RD_583975379933_000 | computation | Reference Data From Materials Project: {formula:RuOF4,spaceGroup:P2_1/c,id:mp-581143} |
| RD_584001450428_000 | computation | Fe 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_584008705908_000 | computation | Reference Data From Materials Project: {formula:Li9Nb3P8O29,spaceGroup:P-3c1,id:mp-778150} |
| RD_584090592979_000 | computation | Reference Data From Materials Project: {formula:USi3,spaceGroup:Pm-3m,id:mp-2800} |
| RD_584110703671_000 | computation | Reference Data From Materials Project: {formula:TiNi,spaceGroup:P31m,id:mp-597} |
| RD_584124899420_000 | computation | Reference Data From Materials Project: {formula:Pb3O4,spaceGroup:Pmcb,id:mp-21452} |
| RD_584137816013_000 | computation | Reference Data From Materials Project: {formula:BaZn2,spaceGroup:Imcm,id:mp-30435} |
| RD_584198036851_000 | computation | Reference Data From Materials Project: {formula:CeOF,spaceGroup:F-43m,id:mp-34976} |
| RD_584223381731_000 | computation | Reference Data From Materials Project: {formula:Mn7Fe(PO4)12,spaceGroup:P1,id:mp-778021} |
| RD_584226029992_000 | computation | Reference Data From Materials Project: {formula:RbCr4BiO14,spaceGroup:P2_1/c,id:mp-642938} |
| RD_584276060407_000 | computation | Reference Data From Materials Project: {formula:Na2Nb3O6,spaceGroup:P-31c,id:mp-867955} |
| RD_584280184049_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-779232} |
| RD_584289698485_000 | computation | Reference Data From Materials Project: {formula:LiFe5P3O13,spaceGroup:P-1,id:mp-762666} |
| RD_584292418705_000 | computation | Reference Data From Materials Project: {formula:LiSc2Os,spaceGroup:Fm-3m,id:mp-862887} |
| RD_584302566060_000 | computation | Reference Data From Materials Project: {formula:Li5GeN3,spaceGroup:P1,id:mp-531553} |
| RD_584335331648_000 | computation | Reference Data From Materials Project: {formula:Nb5Ga3,spaceGroup:I4/mcm,id:mp-570293} |
| RD_584338577421_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:P1,id:mp-850242} |
| RD_584340962444_000 | computation | Reference Data From Materials Project: {formula:Er2Ni17,spaceGroup:P6_3/mmc,id:mp-30608} |
| RD_584367357489_000 | computation | CaO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_584396308253_000 | computation | Reference Data From Materials Project: {formula:Gd2V2O7,spaceGroup:Fd-3m,id:mp-773164} |
| RD_584434695788_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_584469782296_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_584511203496_000 | computation | Reference Data From Materials Project: {formula:AcGaTe2,spaceGroup:Fm-3m,id:mp-861884} |
| RD_584516237098_000 | computation | Reference Data From Materials Project: {formula:K14In4O13,spaceGroup:P2_1/c,id:mp-554146} |
| RD_584521516716_000 | computation | Reference Data From Materials Project: {formula:ZnAgAs,spaceGroup:F-43m,id:mp-34611} |
| RD_584535184979_000 | computation | Reference Data From Materials Project: {formula:Eu4Br6O,spaceGroup:P6_3mc,id:mp-559031} |
| RD_584535938349_000 | computation | Reference Data From Materials Project: {formula:Sr4Bi6Se13,spaceGroup:P2_1/m,id:mp-28397} |
| RD_584543036381_000 | computation | Reference Data From Materials Project: {formula:TaCo2,spaceGroup:P6_3/mmc,id:mp-570430} |
| RD_584561898725_000 | computation | FeNb in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_584616553145_000 | computation | Reference Data From Materials Project: {formula:AlCrFe2,spaceGroup:Fm-3m,id:mp-16495} |
| RD_584617301023_000 | computation | Reference Data From Materials Project: {formula:Al2Te5,spaceGroup:C2/m,id:mp-9254} |
| RD_584618816708_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cmme,id:mp-653763} |
| RD_584624505686_000 | computation | Reference Data From Materials Project: {formula:Na2V2O5,spaceGroup:P2_1/c,id:mp-780306} |
| RD_584639131828_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_755304444000_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_755304444000_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_584645219281_000 | computation | Reference Data From Materials Project: {formula:PaTe2Au,spaceGroup:Fm-3m,id:mp-862829} |
| RD_584673698598_000 | computation | CoTi 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_584727685520_000 | computation | Reference Data From Materials Project: {formula:V2PH10NO11,spaceGroup:P2_12_12_1,id:mp-763435} |
| RD_584728970974_000 | computation | Reference Data From Materials Project: {formula:As2Pt,spaceGroup:Pa3,id:mp-2513} |
| RD_584731964023_000 | computation | Reference Data From Materials Project: {formula:NbNO,spaceGroup:I4_1md,id:mp-752463} |
| RD_584736051395_000 | computation | Reference Data From Materials Project: {formula:LiNbZnO4,spaceGroup:P4_122,id:mp-6146} |
| RD_584749052671_000 | computation | Reference Data From Materials Project: {formula:Ge4PbO9,spaceGroup:P321,id:mp-541156} |
| RD_584764776804_000 | computation | Reference Data From Materials Project: {formula:Zr4H22N4O3F20,spaceGroup:Cc,id:mp-707889} |
| RD_584773126070_000 | computation | Reference Data From Materials Project: {formula:YCl3,spaceGroup:C2/m,id:mp-27455} |
| RD_584786436797_000 | computation | CuZr in AFLOW crystal prototype AB_mP4_11_e_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_584790199178_000 | computation | Reference Data From Materials Project: {formula:Nb2InC,spaceGroup:P6_3/mmc,id:mp-19835} |
| RD_584795800128_000 | computation | Reference Data From Materials Project: {formula:Tb4Ga6FeGe6,spaceGroup:Im-3m,id:mp-630372} |
| RD_584815220271_000 | computation | Reference Data From Materials Project: {formula:TlHg(AsS2)3,spaceGroup:P2_1/c,id:mp-6096} |
| RD_584824269350_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2V5O12,spaceGroup:C2,id:mp-774089} |
| RD_584825684277_000 | computation | Reference Data From Materials Project: {formula:Cu12Sb4S13,spaceGroup:I-43m,id:mp-647164} |
| RD_584826203498_000 | computation | Reference Data From Materials Project: {formula:BiTeI,spaceGroup:P3m1,id:mp-22965} |
| RD_584857758392_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:F-43m,id:mp-2490} |
| RD_584882257078_000 | computation | Reference Data From Materials Project: {formula:GdRu2,spaceGroup:Fd-3m,id:mp-646926} |
| RD_584885243828_000 | computation | Reference Data From Materials Project: {formula:LiLuPt2,spaceGroup:Fm-3m,id:mp-861652} |
| RD_584887110538_000 | computation | Reference Data From Materials Project: {formula:Ba4LiCu(CO5)2,spaceGroup:I-42m,id:mp-15472} |
| RD_584898853417_000 | computation | Reference Data From Materials Project: {formula:Nd2MoO6,spaceGroup:I4_1/acd,id:mp-25076} |
| RD_584899741458_000 | computation | Reference Data From Materials Project: {formula:NaGeSbO5,spaceGroup:C2/c,id:mp-6526} |
| RD_584905469902_000 | computation | Reference Data From Materials Project: {formula:H2NO2,spaceGroup:P2_1/c,id:mp-28349} |
| RD_584911476792_000 | computation | Reference Data From Materials Project: {formula:Mn2BiPO6,spaceGroup:Pmcn,id:mp-565947} |
| RD_584913777243_000 | computation | Reference Data From Materials Project: {formula:CeMg,spaceGroup:Pm-3m,id:mp-1062} |
| RD_584940327719_000 | computation | Reference Data From Materials Project: {formula:Ag2SnHgSe4,spaceGroup:P2_1nm,id:mp-10963} |
| RD_584961631279_000 | computation | Reference Data From Materials Project: {formula:CsB5O8,spaceGroup:Pbca,id:mp-581194} |
| RD_584987931201_000 | computation | Reference Data From Materials Project: {formula:Li4Ni2P4H3O16,spaceGroup:P1,id:mp-850115} |
| RD_584991272546_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-778592} |
| RD_585000339025_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_585002004859_000 | computation | Reference Data From Materials Project: {formula:NbInRu2,spaceGroup:Fm-3m,id:mp-864788} |
| RD_585002643018_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb3(SnO8)2,spaceGroup:Cm,id:mp-763863} |
| RD_585020865386_000 | computation | Reference Data From Materials Project: {formula:NaAsO2,spaceGroup:Pcab,id:mp-556145} |
| RD_585030705232_000 | computation | Reference Data From Materials Project: {formula:Co2B2O5,spaceGroup:P-1,id:mp-510055} |
| RD_585036134474_000 | computation | Reference Data From Materials Project: {formula:KAlH2CO5,spaceGroup:Cmcm,id:mp-644285} |
| RD_585048837102_000 | computation | Reference Data From Materials Project: {formula:TiCo3,spaceGroup:Pm-3m,id:mp-608} |
| RD_585052313259_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3SnO8,spaceGroup:C2/m,id:mp-771849} |
| RD_585064031972_000 | computation | Reference Data From Materials Project: {formula:VOF2,spaceGroup:C2/c,id:mp-764819} |
| RD_585064841613_000 | computation | Reference Data From Materials Project: {formula:Ta4S9Br8,spaceGroup:I4mm,id:mp-559724} |
| RD_585099172218_000 | computation | Reference Data From Materials Project: {formula:Er(MnGe)6,spaceGroup:P6/mmm,id:mp-3453} |
| RD_585112716352_000 | computation | Reference Data From Materials Project: {formula:Li7Mn17O32,spaceGroup:C2,id:mp-699179} |
| RD_585114887497_000 | computation | Reference Data From Materials Project: {formula:Cs4Li2(Si2O5)3,spaceGroup:P2_1/m,id:mp-562394} |
| RD_585115225124_000 | computation | Reference Data From Materials Project: {formula:SmFeO3,spaceGroup:Pbnm,id:mp-24989} |
| RD_585136483933_000 | computation | Reference Data From Materials Project: {formula:CuH12(N5O4)2,spaceGroup:P-1,id:mp-556842} |
| RD_585147674946_000 | computation | Reference Data From Materials Project: {formula:Dy2CdIn,spaceGroup:Fm-3m,id:mp-864973} |
| RD_585151584660_000 | computation | Reference Data From Materials Project: {formula:KLi3Zr2(Si2O5)6,spaceGroup:P6/mcc,id:mp-16055} |
| RD_585158013823_000 | computation | Reference Data From Materials Project: {formula:Li6AlCrO6,spaceGroup:P-31c,id:mp-770562} |
| RD_585177409996_000 | computation | Reference Data From Materials Project: {formula:CePb3,spaceGroup:Pm-3m,id:mp-20225} |
| RD_585177981022_000 | computation | CsI in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_585181040035_000 | computation | Reference Data From Materials Project: {formula:La3MnW(SO2)3,spaceGroup:P6_3/m,id:mp-866746} |
| RD_585194006495_000 | computation | Reference Data From Materials Project: {formula:EuAgBi,spaceGroup:P6_3/mmc,id:mp-23378} |
| RD_585195566163_000 | computation | Reference Data From Materials Project: {formula:LiCr2O5,spaceGroup:Pbnm,id:mp-770687} |
| RD_585197966979_000 | computation | Reference Data From Materials Project: {formula:Yb,spaceGroup:P6_3/mmc,id:mp-141} |
| RD_585205682219_000 | computation | Reference Data From Materials Project: {formula:La4Mn(Cu3S5)2,spaceGroup:P-1,id:mp-560796} |
| RD_585230665130_000 | computation | Reference Data From Materials Project: {formula:K2TeO3,spaceGroup:P-3,id:mp-8724} |
| RD_585233314007_000 | computation | Reference Data From Materials Project: {formula:Ca5NbN5,spaceGroup:Cm,id:mp-675101} |
| RD_585234932590_000 | computation | Reference Data From Materials Project: {formula:Er2RuRh,spaceGroup:Fm-3m,id:mp-863666} |
| RD_585238154854_000 | computation | AlN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_585239006410_000 | computation | Reference Data From Materials Project: {formula:Ta2As,spaceGroup:Pmnn,id:mp-672222} |
| RD_585243292590_000 | computation | Reference Data From Materials Project: {formula:Li2SmTl,spaceGroup:Fm-3m,id:mp-866200} |
| RD_585252805939_000 | computation | Reference Data From Materials Project: {formula:Mn2Au,spaceGroup:I4/mmm,id:mp-30409} |
| RD_585269920799_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_500692854402_000 and ClusterEnergyAndForces_5atom_Si__TE_500692854402_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_585273987439_000 | computation | Reference Data From Materials Project: {formula:Rb3MgH5,spaceGroup:I4/mcm,id:mp-643712} |
| RD_585283496228_000 | computation | Reference Data From Materials Project: {formula:ZrCl4,spaceGroup:P2/c,id:mp-569175} |
| RD_585303235868_000 | computation | Reference Data From Materials Project: {formula:Ba2Er(CuO2)4,spaceGroup:Cmmm,id:mp-6583} |
| RD_585315087307_000 | computation | Reference Data From Materials Project: {formula:Na3Ca2Fe5(SiO3)10,spaceGroup:P1,id:mp-735984} |
| RD_585316944568_000 | computation | Reference Data From Materials Project: {formula:TmMnGe,spaceGroup:P-62m,id:mp-11615} |
| RD_585319257200_000 | computation | Reference Data From Materials Project: {formula:BiTeIr,spaceGroup:F-43m,id:mp-631440} |
| RD_585321527345_000 | computation | Reference Data From Materials Project: {formula:Be2HgTe,spaceGroup:Fm-3m,id:mp-631516} |
| RD_585330673225_000 | computation | Reference Data From Materials Project: {formula:TaFeO4,spaceGroup:I4_1md,id:mp-868350} |
| RD_585332511571_000 | computation | Reference Data From Materials Project: {formula:Pr(CdP)3,spaceGroup:P6_3/mmc,id:mp-10334} |
| RD_585370546290_000 | computation | Reference Data From Materials Project: {formula:GaI3,spaceGroup:P2_1/c,id:mp-30954} |
| RD_585371036974_000 | computation | Reference Data From Materials Project: {formula:Ba25(Bi5O18)3,spaceGroup:Cm,id:mp-685509} |
| RD_585390819167_000 | computation | Reference Data From Materials Project: {formula:UF4,spaceGroup:C2/c,id:mp-287} |
| RD_585399442258_000 | computation | Reference Data From Materials Project: {formula:Rb4P2Se9,spaceGroup:C2/c,id:mp-569862} |
| RD_585407608690_000 | computation | Reference Data From Materials Project: {formula:Y2Pt2O7,spaceGroup:Fd-3m,id:mp-756347} |
| RD_585418075199_000 | computation | Reference Data From Materials Project: {formula:Li2Co(SO4)2,spaceGroup:Pbca,id:mp-853229} |
| RD_585483342558_000 | computation | Reference Data From Materials Project: {formula:Sn3F8,spaceGroup:P2_1/c,id:mp-1443} |
| RD_585495822583_000 | computation | Reference Data From Materials Project: {formula:Sc3BPb,spaceGroup:Pm-3m,id:mp-10133} |
| RD_585507073716_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:F-43m,id:mp-24864} |
| RD_585527020382_000 | computation | Reference Data From Materials Project: {formula:YOF,spaceGroup:F-43m,id:mp-38194} |
| RD_585538196383_000 | computation | Cr in AFLOW crystal prototype A_cP8_223_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_585546712137_000 | computation | Reference Data From Materials Project: {formula:PrTaO4,spaceGroup:P2_1/c,id:mp-17722} |
| RD_585551989180_000 | computation | Reference Data From Materials Project: {formula:BaTa4O11,spaceGroup:P6_322,id:mp-769399} |
| RD_585575050233_000 | computation | Reference Data From Materials Project: {formula:FeN,spaceGroup:F-43m,id:mp-6988} |
| RD_585579539500_000 | computation | Reference Data From Materials Project: {formula:Ta9(NiS3)2,spaceGroup:P-62m,id:mp-3824} |
| RD_585581179682_000 | computation | Reference Data From Materials Project: {formula:GeWO4,spaceGroup:Pnna,id:mp-770711} |
| RD_585592410644_000 | computation | Reference Data From Materials Project: {formula:HfSiMo,spaceGroup:Pmnb,id:mp-22258} |
| RD_585604713654_000 | computation | Reference Data From Materials Project: {formula:CaZr4O9,spaceGroup:C2/m,id:mp-675372} |
| RD_585616062916_000 | computation | Reference Data From Materials Project: {formula:ZrH6O3F4,spaceGroup:P-1,id:mp-706386} |
| RD_585633711926_000 | computation | Reference Data From Materials Project: {formula:Ho11Te16ClO48,spaceGroup:P-1,id:mp-557285} |
| RD_585656285097_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1/c,id:mp-767866} |
| RD_585674532349_000 | computation | Reference Data From Materials Project: {formula:NbCu3S4,spaceGroup:P-43m,id:mp-5621} |
| RD_585679016913_000 | computation | Reference Data From Materials Project: {formula:CsB6H8O7,spaceGroup:P2_1/c,id:mp-707883} |
| RD_585707686533_000 | computation | Reference Data From Materials Project: {formula:Li2Co(Si2O5)2,spaceGroup:P2_1/c,id:mp-763385} |
| RD_585717999449_000 | computation | Reference Data From Materials Project: {formula:LiAu3,spaceGroup:Pm-3m,id:mp-11248} |
| RD_585721737505_000 | computation | OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_585725966522_000 | computation | Reference Data From Materials Project: {formula:Ca5(SnAs3)2,spaceGroup:Pmcb,id:mp-18670} |
| RD_585749712189_000 | computation | Reference Data From Materials Project: {formula:Sr(MnGe)2,spaceGroup:I4/mmm,id:mp-21118} |
| RD_585761096669_000 | computation | Reference Data From Materials Project: {formula:DyMn12,spaceGroup:I4/mmm,id:mp-20656} |
| RD_585784164586_000 | computation | Reference Data From Materials Project: {formula:CuH8C4(NO3)2,spaceGroup:P2_1/c,id:mp-560533} |
| RD_585790960428_000 | computation | Reference Data From Materials Project: {formula:LiScVO4,spaceGroup:Imma,id:mp-850117} |
| RD_585803767586_000 | computation | Reference Data From Materials Project: {formula:Li3(Mo3S4)2,spaceGroup:P1,id:mp-675383} |
| RD_585811297902_000 | computation | Reference Data From Materials Project: {formula:ScRh3C,spaceGroup:Pm-3m,id:mp-10712} |
| RD_585818895428_000 | computation | Reference Data From Materials Project: {formula:YAu,spaceGroup:Pm-3m,id:mp-11261} |
| RD_585855699179_000 | computation | Reference Data From Materials Project: {formula:SmFeB4,spaceGroup:Pmcb,id:mp-20416} |
| RD_585858750786_000 | computation | Reference Data From Materials Project: {formula:AgHgSBr,spaceGroup:Pmcm,id:mp-560067} |
| RD_585861111315_000 | computation | Reference Data From Materials Project: {formula:ZrSiS,spaceGroup:P4/nmm,id:mp-3938} |
| RD_585861622221_000 | computation | Reference Data From Materials Project: {formula:V2CrTc,spaceGroup:Fm-3m,id:mp-865495} |
| RD_585900115372_000 | computation | Reference Data From Materials Project: {formula:Er3InN,spaceGroup:Pm-3m,id:mp-31058} |
| RD_585902879381_000 | computation | Reference Data From Materials Project: {formula:Ba2B2O5,spaceGroup:P2_1/c,id:mp-771174} |
| RD_585962130398_000 | computation | Reference Data From Materials Project: {formula:LiTl,spaceGroup:Pm-3m,id:mp-934} |
| RD_585969352572_000 | computation | Reference Data From Materials Project: {formula:NdBPt3,spaceGroup:P4mm,id:mp-11597} |
| RD_585976565316_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:Cmmm,id:mp-780823} |
| RD_585995698386_000 | computation | Reference Data From Materials Project: {formula:NdAg2,spaceGroup:P6/mmm,id:mp-567891} |
| RD_586040896351_000 | computation | Reference Data From Materials Project: {formula:Si3Ir,spaceGroup:P6_3/mmc,id:mp-29663} |
| RD_586049328835_000 | computation | Reference Data From Materials Project: {formula:Cr3Ir,spaceGroup:Pm-3n,id:mp-1609} |
| RD_586094246619_000 | computation | Reference Data From Materials Project: {formula:K2Co3P4(HO4)4,spaceGroup:P2_1/c,id:mp-746692} |
| RD_586105787291_000 | computation | Reference Data From Materials Project: {formula:VFe3(PO4)6,spaceGroup:R3,id:mp-775598} |
| RD_586109630545_000 | computation | Reference Data From Materials Project: {formula:ZnFe5O8,spaceGroup:F-43m,id:mp-35033} |
| RD_586190624450_000 | computation | Reference Data From Materials Project: {formula:YbHfIr2,spaceGroup:Fm-3m,id:mp-865785} |
| RD_586237138411_000 | computation | Reference Data From Materials Project: {formula:Tb(FeSi)2,spaceGroup:I4/mmm,id:mp-5399} |
| RD_586252771730_000 | computation | Reference Data From Materials Project: {formula:Ba3NbGa3(SiO7)2,spaceGroup:P321,id:mp-12881} |
| RD_586253298505_000 | computation | Reference Data From Materials Project: {formula:LiCrSiO4,spaceGroup:Imma,id:mp-765908} |
| RD_586267252764_000 | computation | Reference Data From Materials Project: {formula:Y3Dy29O48,spaceGroup:P1,id:mp-774100} |
| RD_586281334679_000 | computation | Reference Data From Materials Project: {formula:Li2CuH14C4(N3O4)2,spaceGroup:P2_1/c,id:mp-769075} |
| RD_586300074880_000 | computation | Reference Data From Materials Project: {formula:MnPH2(CO)4,spaceGroup:P2/c,id:mp-744458} |
| RD_586312427285_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_586315995276_000 | computation | Reference Data From Materials Project: {formula:TiV4CuO12,spaceGroup:C2,id:mp-777625} |
| RD_586326317170_000 | computation | Reference Data From Materials Project: {formula:Ni(PO3)3,spaceGroup:P2_12_12_1,id:mp-504166} |
| RD_586331674497_000 | computation | Reference Data From Materials Project: {formula:Mn3Nb(PO4)4,spaceGroup:Pm,id:mp-775197} |
| RD_586353341608_000 | computation | Reference Data From Materials Project: {formula:TlI,spaceGroup:Pm-3m,id:mp-23197} |
| RD_586371669777_000 | computation | Reference Data From Materials Project: {formula:NbSiAs,spaceGroup:P4/nmm,id:mp-21907} |
| RD_586375250340_000 | computation | Reference Data From Materials Project: {formula:BaCe2O4,spaceGroup:Pnma,id:mp-778873} |
| RD_586392259475_000 | computation | Reference Data From Materials Project: {formula:KNa2NiO2,spaceGroup:Ccme,id:mp-565706} |
| RD_586393704898_000 | computation | Reference Data From Materials Project: {formula:SrV4O10,spaceGroup:P-1,id:mp-773714} |
| RD_586394515669_000 | computation | Reference Data From Materials Project: {formula:Yb2In,spaceGroup:Pmnb,id:mp-581760} |
| RD_586417403414_000 | computation | Reference Data From Materials Project: {formula:Ga3Ni2,spaceGroup:P-3m1,id:mp-11397} |
| RD_586430281486_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:P1,id:mp-777869} |
| RD_586435271252_000 | computation | Reference Data From Materials Project: {formula:CoSnO3,spaceGroup:R-3,id:mp-761574} |
| RD_586437280813_000 | computation | Reference Data From Materials Project: {formula:TbZn,spaceGroup:Pm-3m,id:mp-836} |
| RD_586453159649_000 | computation | Reference Data From Materials Project: {formula:DyB4Mo,spaceGroup:Pbam,id:mp-864993} |
| RD_586457114564_000 | computation | Reference Data From Materials Project: {formula:Mn4(PO4)3,spaceGroup:I-42d,id:mp-31944} |
| RD_586485119631_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:Imcm,id:mp-36465} |
| RD_586486274518_000 | computation | Reference Data From Materials Project: {formula:Ca14AlSb11,spaceGroup:I4_1/acd,id:mp-567799} |
| RD_586506679501_000 | computation | OV in AFLOW crystal prototype A5B3_mC32_15_e2f_cf. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_586518402387_000 | computation | Reference Data From Materials Project: {formula:La6WO12,spaceGroup:R-3,id:mp-769819} |
| RD_586524065274_000 | computation | Reference Data From Materials Project: {formula:Gd2WO6,spaceGroup:C2/c,id:mp-560552} |
| RD_586525339976_000 | computation | Reference Data From Materials Project: {formula:AlTeCl7,spaceGroup:P-1,id:mp-571179} |
| RD_586540069318_000 | computation | Reference Data From Materials Project: {formula:LiMn(CO3)2,spaceGroup:Cc,id:mp-763549} |
| RD_586552627392_000 | computation | Reference Data From Materials Project: {formula:NiH16(ClO8)2,spaceGroup:P2_1/c,id:mp-868356} |
| RD_586561764444_000 | computation | Reference Data From Materials Project: {formula:CaB5H3O10,spaceGroup:P2_1/c,id:mp-757666} |
| RD_586572103851_000 | computation | Reference Data From Materials Project: {formula:Ti2Ga,spaceGroup:P6_3/mmc,id:mp-30671} |
| RD_586575711525_000 | computation | Reference Data From Materials Project: {formula:FeCo3O8,spaceGroup:P6_3mc,id:mp-761579} |
| RD_586581378992_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3(PO4)4,spaceGroup:P1,id:mp-762619} |
| RD_586597693014_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_586602398927_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pa, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10740) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_586604294081_000 | computation | Reference Data From Materials Project: {formula:Y6O5F8,spaceGroup:P2_1/c,id:mp-757483} |
| RD_586608076590_000 | computation | Reference Data From Materials Project: {formula:Sr2SmCu3(PbO4)2,spaceGroup:P4/mmm,id:mp-20437} |
| RD_586622236831_000 | computation | Reference Data From Materials Project: {formula:MgAg3,spaceGroup:Pm-3m,id:mp-30351} |
| RD_586627466593_000 | computation | Reference Data From Materials Project: {formula:Hf9V4S,spaceGroup:P6_3/mmc,id:mp-17105} |
| RD_586632573567_000 | computation | Reference Data From Materials Project: {formula:Rb2Be2O3,spaceGroup:Pnma,id:mp-755752} |
| RD_586663620843_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:C2/m,id:mp-765809} |
| RD_586667863753_000 | computation | Reference Data From Materials Project: {formula:Na2LiTi3Al(PO4)6,spaceGroup:P1,id:mp-769074} |
| RD_586671229410_000 | computation | Reference Data From Materials Project: {formula:Na5LiFe2P2(CO7)2,spaceGroup:P2_1,id:mp-773529} |
| RD_586677397925_000 | computation | Reference Data From Materials Project: {formula:Cd(HO)2,spaceGroup:P-3m1,id:mp-625548} |
| RD_586681586239_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:Imma,id:mp-765743} |
| RD_586692013833_000 | computation | Reference Data From Materials Project: {formula:Sr9U9O34,spaceGroup:P1,id:mp-676411} |
| RD_586709298829_000 | computation | Reference Data From Materials Project: {formula:CdSi3PH27C9Br2,spaceGroup:P2_1/c,id:mp-604998} |
| RD_586714532998_000 | computation | Reference Data From Materials Project: {formula:ZnH8C2I2(N2O)2,spaceGroup:P2_1/c,id:mp-697957} |
| RD_586715022010_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3P9O28,spaceGroup:P-1,id:mp-758037} |
| RD_586719108722_000 | computation | Reference Data From Materials Project: {formula:ThMg2,spaceGroup:Fd-3m,id:mp-745} |
| RD_586755516445_000 | computation | Reference Data From Materials Project: {formula:RbAsF6,spaceGroup:R-3,id:mp-9819} |
| RD_586770348184_000 | computation | Reference Data From Materials Project: {formula:Sm4Ga16Co3,spaceGroup:P4/mmm,id:mp-570441} |
| RD_586779329440_000 | computation | Reference Data From Materials Project: {formula:Ti(CoO2)2,spaceGroup:Imma,id:mp-36765} |
| RD_586796958735_000 | computation | Reference Data From Materials Project: {formula:AsCl3O,spaceGroup:P2_1/c,id:mp-29863} |
| RD_586797047883_000 | computation | Reference Data From Materials Project: {formula:Cs2Nb6PbCl18,spaceGroup:R-3,id:mp-569465} |
| RD_586838259729_000 | computation | Reference Data From Materials Project: {formula:LiCu2PO4,spaceGroup:Pmn2_1,id:mp-760676} |
| RD_586860700987_000 | computation | Reference Data From Materials Project: {formula:InCu2,spaceGroup:P6_3/mmc,id:mp-12118} |
| RD_586860789060_000 | computation | Reference Data From Materials Project: {formula:Fe23B6,spaceGroup:Fm-3m,id:mp-542758} |
| RD_586864337051_000 | computation | Reference Data From Materials Project: {formula:SrSbPt,spaceGroup:P-6m2,id:mp-8605} |
| RD_586866730251_000 | computation | Reference Data From Materials Project: {formula:S4N5F,spaceGroup:P-1,id:mp-504830} |
| RD_586876782501_000 | computation | Reference Data From Materials Project: {formula:Nb4Tl4O13,spaceGroup:F-43m,id:mp-753384} |
| RD_586880613534_000 | computation | Reference Data From Materials Project: {formula:Sc2RuPd,spaceGroup:Fm-3m,id:mp-862370} |
| RD_586904772600_000 | computation | Reference Data From Materials Project: {formula:Mg2Cu2P2(H4O5)3,spaceGroup:C2/c,id:mp-740757} |
| RD_586907036902_000 | computation | Reference Data From Materials Project: {formula:Mg3Bi2,spaceGroup:P-3m1,id:mp-569018} |
| RD_586909314262_000 | computation | Reference Data From Materials Project: {formula:CaMg2(SO4)3,spaceGroup:P6_3/m,id:mp-554094} |
| RD_586912479236_000 | computation | CSi in AFLOW crystal prototype AB_hR22_160_11a_11a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_586939996046_000 | computation | Reference Data From Materials Project: {formula:LiY2Al,spaceGroup:Fm-3m,id:mp-862555} |
| RD_587004349855_000 | computation | Reference Data From Materials Project: {formula:SrCuBi,spaceGroup:P6_3/mmc,id:mp-30451} |
| RD_587012483068_000 | computation | Reference Data From Materials Project: {formula:Ca(CdP)2,spaceGroup:P-3m1,id:mp-9570} |
| RD_587025178239_000 | computation | Reference Data From Materials Project: {formula:K5InPb8,spaceGroup:R-3m,id:mp-571021} |
| RD_587041530789_000 | computation | Reference Data From Materials Project: {formula:Ho5Ni19P12,spaceGroup:P-62m,id:mp-16375} |
| RD_587055649129_000 | computation | Reference Data From Materials Project: {formula:RbRe3Br10,spaceGroup:C2/m,id:mp-582648} |
| RD_587062508010_000 | computation | Ce 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_587081635981_000 | computation | Reference Data From Materials Project: {formula:SiH,spaceGroup:P-3m1,id:mp-29803} |
| RD_587089490902_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:Ccme,id:mp-157} |
| RD_587092007592_000 | computation | Reference Data From Materials Project: {formula:Fe2OF3,spaceGroup:C2mm,id:mp-764716} |
| RD_587094048527_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:C2/m,id:mp-778908} |
| RD_587095313019_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P6_422,id:mp-24973} |
| RD_587108140580_000 | computation | Reference Data From Materials Project: {formula:Pr(AlGa)2,spaceGroup:I4/mmm,id:mp-570255} |
| RD_587110618245_000 | computation | W 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_587117845107_000 | computation | Reference Data From Materials Project: {formula:V3(Bi3O8)2,spaceGroup:Pnam,id:mp-557916} |
| RD_587120370528_000 | computation | Reference Data From Materials Project: {formula:Rb3ErO3,spaceGroup:P2_1/c,id:mp-756812} |
| RD_587151425539_000 | computation | OTa in AFLOW crystal prototype A5B2_oP7_47_afgj_bc (metal-oxide; O5Ta2, ICSD #95462). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_587158889049_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NiO8,spaceGroup:C2/m,id:mp-763636} |
| RD_587168273343_000 | computation | Reference Data From Materials Project: {formula:U6Fe16Si7,spaceGroup:Fm-3m,id:mp-642279} |
| RD_587203699044_000 | computation | OSi in AFLOW crystal prototype A2B_oP24_56_ace_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': 0} |
| RD_587223351996_000 | computation | Reference Data From Materials Project: {formula:Na2SnAs2,spaceGroup:I4_1/acd,id:mp-574684} |
| RD_587235751449_000 | computation | Reference Data From Materials Project: {formula:TmInPd2,spaceGroup:Fm-3m,id:mp-567348} |
| RD_587254578431_000 | computation | Reference Data From Materials Project: {formula:KMnO4,spaceGroup:Pmcn,id:mp-19046} |
| RD_587258106321_000 | computation | Reference Data From Materials Project: {formula:Sr(MnAs)2,spaceGroup:P-3m1,id:mp-4343} |
| RD_587272503718_000 | computation | Reference Data From Materials Project: {formula:Nd10Se19,spaceGroup:P4_2/n,id:mp-14650} |
| RD_587308621523_000 | computation | Reference Data From Materials Project: {formula:LiScMo3O8,spaceGroup:P3m1,id:mp-19433} |
| RD_587309941789_000 | computation | Reference Data From Materials Project: {formula:LiSbPO5,spaceGroup:P1,id:mp-775867} |
| RD_587332987700_000 | computation | Reference Data From Materials Project: {formula:Co(Bi3O5)4,spaceGroup:I23,id:mp-694906} |
| RD_587352186502_000 | computation | Reference Data From Materials Project: {formula:Li3Mg2Fe19O32,spaceGroup:Cm,id:mp-771996} |
| RD_587369901774_000 | computation | Reference Data From Materials Project: {formula:CoSb,spaceGroup:P6_3/mmc,id:mp-2644} |
| RD_587373126992_000 | computation | Reference Data From Materials Project: {formula:Ba(Cu2P)4,spaceGroup:I4/m,id:mp-14785} |
| RD_587382644204_000 | computation | Reference Data From Materials Project: {formula:KHO,spaceGroup:P2_1,id:mp-626716} |
| RD_587386408509_000 | computation | Reference Data From Materials Project: {formula:CdSi(CuS2)2,spaceGroup:P2_1nm,id:mp-6449} |
| RD_587394732877_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1/c,id:mp-762006} |
| RD_587410198676_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P6_322,id:mp-778591} |
| RD_587413672807_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:C2/c,id:mp-853253} |
| RD_587442694705_000 | computation | Reference Data From Materials Project: {formula:Al3NO3,spaceGroup:Pmnb,id:mp-675601} |
| RD_587452224465_000 | computation | Reference Data From Materials Project: {formula:CoCuP2O7,spaceGroup:P1,id:mp-505200} |
| RD_587465961299_000 | computation | Reference Data From Materials Project: {formula:EuO,spaceGroup:Fm-3m,id:mp-21394} |
| RD_587473163990_000 | computation | Reference Data From Materials Project: {formula:Np(GePd)2,spaceGroup:I4/mmm,id:mp-10866} |
| RD_587473751148_000 | computation | Reference Data From Materials Project: {formula:Sc2H6(SeO4)3,spaceGroup:R3c,id:mp-776325} |
| RD_587477478406_000 | computation | Reference Data From Materials Project: {formula:Sc3InN,spaceGroup:Pm-3m,id:mp-31055} |
| RD_587481647805_000 | computation | Reference Data From Materials Project: {formula:ZnCoO3,spaceGroup:R-3,id:mp-765806} |
| RD_587502406660_000 | computation | Reference Data From Materials Project: {formula:Li6Bi2B4SO16,spaceGroup:Fd3,id:mp-779482} |
| RD_587519110941_000 | computation | Reference Data From Materials Project: {formula:K2CeTa5O15,spaceGroup:P4/mbm,id:mp-21542} |
| RD_587569738663_000 | computation | Reference Data From Materials Project: {formula:NaLa6OsI12,spaceGroup:R-3,id:mp-569905} |
| RD_587573029426_000 | computation | Reference Data From Materials Project: {formula:ZnCo2Ge,spaceGroup:Fm-3m,id:mp-19971} |
| RD_587576964002_000 | computation | Reference Data From Materials Project: {formula:NbV3O8,spaceGroup:Ccm2_1,id:mp-771572} |
| RD_587601508752_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_596673089356_000 and ClusterEnergyAndForces_6atom_Si__TE_596673089356_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_587603248494_000 | computation | Reference Data From Materials Project: {formula:Pa3P4,spaceGroup:I-43d,id:mp-567978} |
| RD_587608044865_000 | computation | Reference Data From Materials Project: {formula:PS,spaceGroup:C2/c,id:mp-612} |
| RD_587612437845_000 | computation | Reference Data From Materials Project: {formula:Ba4Zr(RuO4)3,spaceGroup:R-3m,id:mp-6716} |
| RD_587617429144_000 | computation | Reference Data From Materials Project: {formula:LiTiVO4,spaceGroup:P1,id:mp-769573} |
| RD_587661822525_000 | computation | Reference Data From Materials Project: {formula:Ce2Se3,spaceGroup:I-42d,id:mp-32578} |
| RD_587663767389_000 | computation | Reference Data From Materials Project: {formula:Na2ZrF6,spaceGroup:P2_1/c,id:mp-27307} |
| RD_587665953062_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_587666714956_000 | computation | Reference Data From Materials Project: {formula:Yb4Sb6Rh7,spaceGroup:Im-3m,id:mp-569590} |
| RD_587677282127_000 | computation | Reference Data From Materials Project: {formula:H2Os3(CO)10,spaceGroup:P-1,id:mp-600347} |
| RD_587691674532_000 | computation | Reference Data From Materials Project: {formula:PAuS4,spaceGroup:P-1,id:mp-30938} |
| RD_587708442093_000 | computation | Reference Data From Materials Project: {formula:CrHgO4,spaceGroup:P2_1/c,id:mp-19155} |
| RD_587734160343_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(O4F)2,spaceGroup:P1,id:mp-777194} |
| RD_587774943500_000 | computation | Reference Data From Materials Project: {formula:Gd(C2N3)3,spaceGroup:Ccmm,id:mp-672360} |
| RD_587787313074_000 | computation | Reference Data From Materials Project: {formula:SrSm2O4,spaceGroup:Pnam,id:mp-754414} |
| RD_587805167173_000 | computation | Reference Data From Materials Project: {formula:Na5LiNi2P2(CO7)2,spaceGroup:P1,id:mp-771060} |
| RD_587806498449_000 | computation | Reference Data From Materials Project: {formula:Yb2AlGe3,spaceGroup:Pnma,id:mp-864676} |
| RD_587812788602_000 | computation | Reference Data From Materials Project: {formula:K3GdF6,spaceGroup:P2_1/c,id:mp-13229} |
| RD_587832140919_000 | computation | Reference Data From Materials Project: {formula:Lu(MnGe)6,spaceGroup:P6/mmm,id:mp-3400} |
| RD_587860616310_000 | computation | S in AFLOW crystal prototype A_hR6_148_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_587861842583_000 | computation | P in AFLOW crystal prototype A_mC16_12_2ij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_587878150782_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1nb,id:mp-868124} |
| RD_587905873017_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-774190} |
| RD_587907525024_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb16O23,spaceGroup:Cmmm,id:mp-5360} |
| RD_587949978211_000 | computation | Reference Data From Materials Project: {formula:NaNi2O3,spaceGroup:P-3m1,id:mp-764004} |
| RD_587957037394_000 | computation | AlFe 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_587957819216_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Sb3O16,spaceGroup:Cm,id:mp-769848} |
| RD_587966784642_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_096948849082_000 and ClusterEnergyAndForces_5atom_Si__TE_096948849082_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_587966877601_000 | computation | Reference Data From Materials Project: {formula:LiCd2Rh,spaceGroup:Fm-3m,id:mp-867115} |
| RD_588000011635_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P2_1/c,id:mp-31970} |
| RD_588008111026_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P-1,id:mp-766760} |
| RD_588051326695_000 | computation | Reference Data From Materials Project: {formula:Ba2Y(CuO2)4,spaceGroup:Cmmm,id:mp-20509} |
| RD_588071661661_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:I4/mcm,id:mp-5076} |
| RD_588096416649_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pnma,id:mp-850917} |
| RD_588115503150_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2O2F3,spaceGroup:I4/mmm,id:mp-765785} |
| RD_588131556433_000 | computation | Reference Data From Materials Project: {formula:ZnH8C2(SN3)2,spaceGroup:P2_1/c,id:mp-696420} |
| RD_588133028689_000 | computation | Reference Data From Materials Project: {formula:Ni3Pt,spaceGroup:Pm-3m,id:mp-12798} |
| RD_588146572836_000 | computation | Reference Data From Materials Project: {formula:Ni2As2O7,spaceGroup:C2/m,id:mp-25092} |
| RD_588159187251_000 | computation | Reference Data From Materials Project: {formula:Ti24Ga5S48,spaceGroup:Pm2_1n,id:mp-686174} |
| RD_588165120300_000 | computation | Reference Data From Materials Project: {formula:PH8SN3O,spaceGroup:P2_1,id:mp-703393} |
| RD_588171533291_000 | computation | Reference Data From Materials Project: {formula:Eu3IrO7,spaceGroup:Cmcm,id:mp-17981} |
| RD_588182756052_000 | computation | Reference Data From Materials Project: {formula:BS2N2OF7,spaceGroup:P2_1/m,id:mp-556762} |
| RD_588204697081_000 | computation | Reference Data From Materials Project: {formula:La23Cd4Pt7,spaceGroup:P6_3mc,id:mp-567446} |
| RD_588217045324_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_588251414407_000 | computation | Reference Data From Materials Project: {formula:XeF6,spaceGroup:C2/c,id:mp-641678} |
| RD_588287959871_000 | computation | Reference Data From Materials Project: {formula:Ca2MgSi2O7,spaceGroup:P-42_1m,id:mp-677780} |
| RD_588292042709_000 | computation | Reference Data From Materials Project: {formula:Nd2V2O7,spaceGroup:Fd-3m,id:mp-772562} |
| RD_588338213450_000 | computation | Reference Data From Materials Project: {formula:EuCsF3,spaceGroup:Pm-3m,id:mp-8396} |
| RD_588341495711_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(SO4)3,spaceGroup:C2/c,id:mp-770309} |
| RD_588346562578_000 | computation | Reference Data From Materials Project: {formula:PmCu2Sn,spaceGroup:Fm-3m,id:mp-862900} |
| RD_588349926267_000 | computation | Reference Data From Materials Project: {formula:Re3P4,spaceGroup:C2/m,id:mp-1474} |
| RD_588390291866_000 | computation | Reference Data From Materials Project: {formula:Sc3SnB,spaceGroup:Pm-3m,id:mp-10139} |
| RD_588396253669_000 | computation | CO in AFLOW crystal prototype AB2_oP6_58_a_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_588420362759_000 | computation | Reference Data From Materials Project: {formula:ThSnI6,spaceGroup:P-31c,id:mp-28815} |
| RD_588428514471_000 | computation | Reference Data From Materials Project: {formula:LiLuF4,spaceGroup:C2/c,id:mp-561430} |
| RD_588430280818_000 | computation | Reference Data From Materials Project: {formula:Ho5(Ge5Ir2)2,spaceGroup:P4/mbm,id:mp-29119} |
| RD_588440536850_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:P2_1,id:mp-764745} |
| RD_588455555133_000 | computation | Reference Data From Materials Project: {formula:BaMnSnS4,spaceGroup:F2dd,id:mp-540651} |
| RD_588459440450_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ru, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-33) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_588474992152_000 | computation | Reference Data From Materials Project: {formula:KMgSb,spaceGroup:P4/nmm,id:mp-7089} |
| RD_588494824783_000 | computation | Reference Data From Materials Project: {formula:Li2Si5Cu2O13,spaceGroup:P-1,id:mp-757404} |
| RD_588518869511_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:Ia-3d,id:mp-757914} |
| RD_588525180978_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_338113534887_000 and ClusterEnergyAndForces_6atom_Si__TE_338113534887_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_588538169600_000 | computation | Reference Data From Materials Project: {formula:ErMgCd2,spaceGroup:Fm-3m,id:mp-863672} |
| RD_588542775474_000 | computation | Reference Data From Materials Project: {formula:CaAlB3O7,spaceGroup:Cmme,id:mp-556532} |
| RD_588605897949_000 | computation | Reference Data From Materials Project: {formula:Mn3IrN,spaceGroup:Pm-3m,id:mp-22502} |
| RD_588619067074_000 | computation | Reference Data From Materials Project: {formula:Rb2Li14Pr3O14,spaceGroup:Immm,id:mp-17971} |
| RD_588621547941_000 | computation | Reference Data From Materials Project: {formula:MnFe(PO4)2,spaceGroup:P2_1ma,id:mp-764401} |
| RD_588631497732_000 | computation | Reference Data From Materials Project: {formula:Na3Cr2P2O8F3,spaceGroup:P1,id:mp-744941} |
| RD_588643842735_000 | computation | Reference Data From Materials Project: {formula:KUP3O11,spaceGroup:P2_1/m,id:mp-556708} |
| RD_588666022394_000 | computation | Reference Data From Materials Project: {formula:US2,spaceGroup:C2,id:mp-685066} |
| RD_588668957846_000 | computation | Reference Data From Materials Project: {formula:Tb2RuIr,spaceGroup:Fm-3m,id:mp-867291} |
| RD_588684162038_000 | computation | Reference Data From Materials Project: {formula:Sr4Al6WO16,spaceGroup:I-43m,id:mp-19259} |
| RD_588685015056_000 | computation | Reference Data From Materials Project: {formula:Li2CrCo3O8,spaceGroup:C2,id:mp-762609} |
| RD_588714334650_000 | computation | Reference Data From Materials Project: {formula:Dy3InC,spaceGroup:Pm-3m,id:mp-19881} |
| RD_588714846928_000 | computation | Reference Data From Materials Project: {formula:ScNbRu2,spaceGroup:Fm-3m,id:mp-867146} |
| RD_588745197318_000 | computation | Reference Data From Materials Project: {formula:CoNi(PO4)2,spaceGroup:P2_1/m,id:mp-766719} |
| RD_588772194622_000 | computation | Reference Data From Materials Project: {formula:Na2CaPb3(CO3)5,spaceGroup:Cc,id:mp-697211} |
| RD_588781058466_000 | computation | Reference Data From Materials Project: {formula:TiCo2Si,spaceGroup:Fm-3m,id:mp-3657} |
| RD_588791917338_000 | computation | Reference Data From Materials Project: {formula:Ca3La7Ti5Cr5O30,spaceGroup:Pm,id:mp-744126} |
| RD_588792980259_000 | computation | Reference Data From Materials Project: {formula:Cr9In7S24,spaceGroup:Cm,id:mp-676500} |
| RD_588797907465_000 | computation | Reference Data From Materials Project: {formula:Sc2RuPd,spaceGroup:Fm-3m,id:mp-862370} |
| RD_588818062134_000 | computation | Reference Data From Materials Project: {formula:LiSi6Bi9O26,spaceGroup:P3,id:mp-757434} |
| RD_588826732061_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:R-3m,id:mp-690129} |
| RD_588839945828_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn,spaceGroup:Pm-3m,id:mp-866186} |
| RD_588847250210_000 | computation | Reference Data From Materials Project: {formula:Mn2V3P6WO24,spaceGroup:R3,id:mp-769629} |
| RD_588852093175_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SbO8,spaceGroup:P6_3mc,id:mp-761674} |
| RD_588861338888_000 | computation | Reference Data From Materials Project: {formula:NaPH3NO3,spaceGroup:P6_3,id:mp-632684} |
| RD_588863219027_000 | computation | Reference Data From Materials Project: {formula:BaNaNd(SiO3)3,spaceGroup:P2_12_12_1,id:mp-13791} |
| RD_588869909270_000 | computation | Reference Data From Materials Project: {formula:HoPb3,spaceGroup:Pm-3m,id:mp-1386} |
| RD_588878412577_000 | computation | Reference Data From Materials Project: {formula:CrGaSe3,spaceGroup:Pmnb,id:mp-8829} |
| RD_588893106621_000 | computation | Reference Data From Materials Project: {formula:ZrBiRh,spaceGroup:F-43m,id:mp-961724} |
| RD_588905752998_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-774194} |
| RD_588908908045_000 | computation | Reference Data From Materials Project: {formula:GaSb,spaceGroup:Immm,id:mp-684664} |
| RD_588929750956_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:P2_1/c,id:mp-758063} |
| RD_588934496589_000 | computation | Reference Data From Materials Project: {formula:Zr2O,spaceGroup:P312,id:mp-753629} |
| RD_588967755244_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_306861705289_000 and ClusterEnergyAndForces_6atom_Si__TE_306861705289_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_588967893680_000 | computation | OSi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_589007682654_000 | computation | Reference Data From Materials Project: {formula:TbAu,spaceGroup:Pm-3m,id:mp-11258} |
| RD_589043677329_000 | computation | Reference Data From Materials Project: {formula:CrGaCo2,spaceGroup:Fm-3m,id:mp-567981} |
| RD_589056282586_000 | computation | Reference Data From Materials Project: {formula:Na6Co2B4SO16,spaceGroup:Fd3,id:mp-851008} |
| RD_589056796613_000 | computation | Reference Data From Materials Project: {formula:BiBr3,spaceGroup:C2/m,id:mp-568301} |
| RD_589060865938_000 | computation | Reference Data From Materials Project: {formula:NaCu3O4,spaceGroup:Cm,id:mp-756095} |
| RD_589074023107_000 | computation | Reference Data From Materials Project: {formula:Ce(P3Ru)4,spaceGroup:Im3,id:mp-10069} |
| RD_589082227173_000 | computation | Reference Data From Materials Project: {formula:TbInRh,spaceGroup:P-62m,id:mp-20875} |
| RD_589093552821_000 | computation | Reference Data From Materials Project: {formula:CdGaRh2,spaceGroup:Fm-3m,id:mp-861909} |
| RD_589096329216_000 | computation | Pd 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_589096542366_000 | computation | Reference Data From Materials Project: {formula:LiRhF6,spaceGroup:R-3,id:mp-11171} |
| RD_589096610524_000 | computation | Reference Data From Materials Project: {formula:PNO,spaceGroup:P-1,id:mp-675742} |
| RD_589105801737_000 | computation | Reference Data From Materials Project: {formula:Ba4Bi3,spaceGroup:I-43d,id:mp-30892} |
| RD_589112814174_000 | computation | Reference Data From Materials Project: {formula:Na2AlZnF7,spaceGroup:Imma,id:mp-559982} |
| RD_589130588953_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_589131835840_000 | computation | Reference Data From Materials Project: {formula:Ba(MgP)2,spaceGroup:P-3m1,id:mp-8278} |
| RD_589148932765_000 | computation | Reference Data From Materials Project: {formula:TiP,spaceGroup:P6_3/mmc,id:mp-739} |
| RD_589167466877_000 | computation | Reference Data From Materials Project: {formula:Li2ZrFe(PO4)3,spaceGroup:P2_1/c,id:mp-706279} |
| RD_589168967271_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3CuO8,spaceGroup:P2_12_12_1,id:mp-775165} |
| RD_589225814388_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:P-6,id:mp-758997} |
| RD_589236059025_000 | computation | Reference Data From Materials Project: {formula:Cu3BiSe2BrO8,spaceGroup:Pmnm,id:mp-628637} |
| RD_589245929398_000 | computation | Reference Data From Materials Project: {formula:Ca2MgTl,spaceGroup:Fm-3m,id:mp-861645} |
| RD_589267227141_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_551608195319_000 and ClusterEnergyAndForces_4atom_Si__TE_551608195319_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_589283505550_000 | computation | Reference Data From Materials Project: {formula:KNa2Si12(BO10)3,spaceGroup:P6/mcc,id:mp-15541} |
| RD_589290415231_000 | computation | Reference Data From Materials Project: {formula:Tl4V2O7,spaceGroup:P-3m1,id:mp-541368} |
| RD_589304493555_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-774388} |
| RD_589307228864_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Pnma,id:mp-761392} |
| RD_589317460799_000 | computation | Reference Data From Materials Project: {formula:LiSbWO6,spaceGroup:P4_122,id:mp-770703} |
| RD_589317500249_000 | computation | Reference Data From Materials Project: {formula:YIO,spaceGroup:P4/nmm,id:mp-753712} |
| RD_589319583634_000 | computation | Br in AFLOW crystal prototype A_oI2_71_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_589329963385_000 | computation | Reference Data From Materials Project: {formula:CrFe(PO4)2,spaceGroup:R3,id:mp-772683} |
| RD_589331698607_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626552} |
| RD_589335401418_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-1,id:mp-556469} |
| RD_589337845264_000 | computation | Reference Data From Materials Project: {formula:Pu(TeO3)2,spaceGroup:P2_1/c,id:mp-16785} |
| RD_589343965573_000 | computation | Reference Data From Materials Project: {formula:KUP3O11,spaceGroup:P2_1/c,id:mp-557505} |
| RD_589367449001_000 | computation | Reference Data From Materials Project: {formula:YbSiCu,spaceGroup:P6_3/mmc,id:mp-8124} |
| RD_589397594665_000 | computation | Reference Data From Materials Project: {formula:Sm2Si5Ru3,spaceGroup:P4/mnc,id:mp-697708} |
| RD_589400989674_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_589413112089_000 | computation | Reference Data From Materials Project: {formula:Cs2KScCl6,spaceGroup:Fm-3m,id:mp-571124} |
| RD_589418092843_000 | computation | Reference Data From Materials Project: {formula:K2Sn(HO)6,spaceGroup:R-3,id:mp-510002} |
| RD_589420304990_000 | computation | Reference Data From Materials Project: {formula:PrMnGe,spaceGroup:P4/nmm,id:mp-21271} |
| RD_589457809704_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-774179} |
| RD_589458057094_000 | computation | Reference Data From Materials Project: {formula:Li5GaO4,spaceGroup:Pbca,id:mp-774753} |
| RD_589466840818_000 | computation | Reference Data From Materials Project: {formula:Na2TiF6,spaceGroup:P-3m1,id:mp-18075} |
| RD_589488277421_000 | computation | CPt 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_589492742090_000 | computation | Reference Data From Materials Project: {formula:LiAgC2,spaceGroup:P-6m2,id:mp-571454} |
| RD_589498013350_000 | computation | Reference Data From Materials Project: {formula:RbVSO6,spaceGroup:P2_12_12_1,id:mp-642398} |
| RD_589503873940_000 | computation | Reference Data From Materials Project: {formula:H4NClO,spaceGroup:P2_1/c,id:mp-24019} |
| RD_589509844513_000 | computation | Reference Data From Materials Project: {formula:H2CO,spaceGroup:Pnca,id:mp-555711} |
| RD_589516700588_000 | computation | Reference Data From Materials Project: {formula:CoH4SeO5,spaceGroup:P2_1/c,id:mp-634660} |
| RD_589523171544_000 | computation | Reference Data From Materials Project: {formula:LiRh2Pb,spaceGroup:Fm-3m,id:mp-861663} |
| RD_589528766528_000 | computation | W 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_589552547599_000 | computation | Reference Data From Materials Project: {formula:Mn3RhN,spaceGroup:Pm-3m,id:mp-582028} |
| RD_589566101672_000 | computation | Reference Data From Materials Project: {formula:NaV13O18,spaceGroup:P1,id:mp-781289} |
| RD_589572557266_000 | computation | Reference Data From Materials Project: {formula:UMo5O16,spaceGroup:P2,id:mp-32069} |
| RD_589621832294_000 | computation | Reference Data From Materials Project: {formula:Ce4Bi3,spaceGroup:I-43d,id:mp-23252} |
| RD_589635054999_000 | computation | Reference Data From Materials Project: {formula:Lu2TeO6,spaceGroup:P321,id:mp-755515} |
| RD_589650856913_000 | computation | Reference Data From Materials Project: {formula:Ca10Mg2Sb9,spaceGroup:P4_2/mnm,id:mp-569202} |
| RD_589661276241_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_482086685710_000 and ClusterEnergyAndForces_4atom_Si__TE_482086685710_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_589684731113_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_589693050292_000 | computation | Reference Data From Materials Project: {formula:LiVP2HO8,spaceGroup:P2_1,id:mp-850369} |
| RD_589696720501_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P-1,id:mp-540272} |
| RD_589705501886_000 | computation | Reference Data From Materials Project: {formula:Dy2TeO6,spaceGroup:P321,id:mp-769039} |
| RD_589707106645_000 | computation | Reference Data From Materials Project: {formula:CSNO3,spaceGroup:C2/c,id:mp-554110} |
| RD_589719025155_000 | computation | Reference Data From Materials Project: {formula:KCaBi,spaceGroup:P4/nmm,id:mp-773137} |
| RD_589743159314_000 | computation | Reference Data From Materials Project: {formula:BeH6(NF2)2,spaceGroup:P2_1/c,id:mp-707175} |
| RD_589744814241_000 | computation | Reference Data From Materials Project: {formula:TiAlOs2,spaceGroup:Fm-3m,id:mp-865442} |
| RD_589744850720_000 | computation | Reference Data From Materials Project: {formula:Ba2La2Mn(WO6)2,spaceGroup:R-3m,id:mp-566048} |
| RD_589753214078_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:C2,id:mp-715572} |
| RD_589774192201_000 | computation | Reference Data From Materials Project: {formula:Ba3MoN4,spaceGroup:P31c,id:mp-629082} |
| RD_589784496296_000 | computation | Reference Data From Materials Project: {formula:Sr6Co4Bi2O15,spaceGroup:C222,id:mp-704097} |
| RD_589785722280_000 | computation | Reference Data From Materials Project: {formula:NaV6O11,spaceGroup:P6_3/mmc,id:mp-565282} |
| RD_589791730283_000 | computation | Reference Data From Materials Project: {formula:Rb4CdCl6,spaceGroup:C2/c,id:mp-644445} |
| RD_589803183433_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-763925} |
| RD_589806332075_000 | computation | Reference Data From Materials Project: {formula:Mg(As2Rh3)2,spaceGroup:P-6m2,id:mp-16043} |
| RD_589811132701_000 | computation | Reference Data From Materials Project: {formula:La4Au2O9,spaceGroup:Pbna,id:mp-9160} |
| RD_589816949086_000 | computation | Reference Data From Materials Project: {formula:Pd3Pb,spaceGroup:Pm-3m,id:mp-20849} |
| RD_589820296227_000 | computation | Reference Data From Materials Project: {formula:Ce5C2Cl9,spaceGroup:P-1,id:mp-627409} |
| RD_589823152096_000 | computation | Reference Data From Materials Project: {formula:CsCrCl3,spaceGroup:P6_3mc,id:mp-610955} |
| RD_589833804779_000 | computation | Reference Data From Materials Project: {formula:Cd(FeO2)2,spaceGroup:Pmnb,id:mp-772600} |
| RD_589866121016_000 | computation | Reference Data From Materials Project: {formula:MnH10SO9,spaceGroup:P-1,id:mp-541186} |
| RD_589872594545_000 | computation | Reference Data From Materials Project: {formula:Rb2SnI6,spaceGroup:Fm-3m,id:mp-27635} |
| RD_589883101165_000 | computation | Reference Data From Materials Project: {formula:Ce(SnPt)2,spaceGroup:P4/nmm,id:mp-672267} |
| RD_589891480933_000 | computation | Reference Data From Materials Project: {formula:Ti8S3,spaceGroup:C2/m,id:mp-680850} |
| RD_589897931678_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_589909141145_000 | computation | Reference Data From Materials Project: {formula:PmSbRh2,spaceGroup:Fm-3m,id:mp-862955} |
| RD_589922065208_000 | computation | Reference Data From Materials Project: {formula:Pm3Tl,spaceGroup:Pm-3m,id:mp-867199} |
| RD_589934099700_000 | computation | Reference Data From Materials Project: {formula:BaI2,spaceGroup:Pmnb,id:mp-23260} |
| RD_589983549850_000 | computation | Reference Data From Materials Project: {formula:Mg3Mn2(SiO4)3,spaceGroup:Ia-3d,id:mp-19541} |
| RD_589988045460_000 | computation | Reference Data From Materials Project: {formula:Al11InO17,spaceGroup:P6_3/mmc,id:mp-766248} |
| RD_589990511956_000 | computation | Reference Data From Materials Project: {formula:NbCl3O,spaceGroup:P-42_1m,id:mp-556422} |
| RD_590000331857_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2P2(H4O5)3,spaceGroup:Cc,id:mp-849364} |
| RD_590011211622_000 | computation | HgSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_590013577021_000 | computation | Reference Data From Materials Project: {formula:HI,spaceGroup:C2/c,id:mp-697025} |
| RD_590037819233_000 | computation | Reference Data From Materials Project: {formula:ErH9C5(NO4)2,spaceGroup:C2,id:mp-675944} |
| RD_590051283401_000 | computation | Reference Data From Materials Project: {formula:YbK3Si2O7,spaceGroup:P6_3/mcm,id:mp-16599} |
| RD_590103306581_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:Pmm2,id:mp-694851} |
| RD_590114103234_000 | computation | Reference Data From Materials Project: {formula:KIrO3,spaceGroup:Pn3,id:mp-639811} |
| RD_590114733536_000 | computation | Reference Data From Materials Project: {formula:Ba(AgTe)2,spaceGroup:Pmnb,id:mp-18501} |
| RD_590120670915_000 | computation | Reference Data From Materials Project: {formula:Yb6Co30P19,spaceGroup:P-6,id:mp-568202} |
| RD_590136374108_000 | computation | Reference Data From Materials Project: {formula:La6Cu6O17,spaceGroup:C2/m,id:mp-772159} |
| RD_590150173266_000 | computation | Reference Data From Materials Project: {formula:TbCl2F,spaceGroup:C2/c,id:mp-560119} |
| RD_590154181996_000 | computation | Reference Data From Materials Project: {formula:Na6Mg2C4SO16,spaceGroup:Fd3,id:mp-6892} |
| RD_590164489272_000 | computation | Reference Data From Materials Project: {formula:Cs3MnF7,spaceGroup:P4/mbm,id:mp-559361} |
| RD_590179960413_000 | computation | Reference Data From Materials Project: {formula:Tb8Ni18P11,spaceGroup:P-6m2,id:mp-568617} |
| RD_590183829909_000 | computation | Reference Data From Materials Project: {formula:ErInAu,spaceGroup:P-62m,id:mp-30375} |
| RD_590185143628_000 | computation | Reference Data From Materials Project: {formula:Zn2H10N12O5,spaceGroup:P2/c,id:mp-743935} |
| RD_590194733896_000 | computation | Reference Data From Materials Project: {formula:LiLa2Ir,spaceGroup:Fm-3m,id:mp-867806} |
| RD_590209605298_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P2_1nb,id:mp-762722} |
| RD_590210372336_000 | computation | Reference Data From Materials Project: {formula:Na2MnGaF7,spaceGroup:P3_121,id:mp-554473} |
| RD_590229477554_000 | computation | Reference Data From Materials Project: {formula:CaPt3O4,spaceGroup:Pm-3n,id:mp-755647} |
| RD_590232525175_000 | computation | Reference Data From Materials Project: {formula:ZrP2(HO3)2,spaceGroup:P-3m1,id:mp-24030} |
| RD_590236046596_000 | computation | Reference Data From Materials Project: {formula:Ba6Ca6Tl5Cu9O29,spaceGroup:P4/mmm,id:mp-680433} |
| RD_590257124134_000 | computation | Reference Data From Materials Project: {formula:LuRu2,spaceGroup:P6_3/mmc,id:mp-568630} |
| RD_590257238883_000 | computation | Reference Data From Materials Project: {formula:Li3Ni8(OF3)4,spaceGroup:C2/m,id:mp-765304} |
| RD_590291867013_000 | computation | Reference Data From Materials Project: {formula:HPbClO,spaceGroup:C2/m,id:mp-643364} |
| RD_590295900878_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4P9O32,spaceGroup:P-42_1c,id:mp-705390} |
| RD_590298665820_000 | computation | Reference Data From Materials Project: {formula:LiVOF3,spaceGroup:C2,id:mp-764721} |
| RD_590305665152_000 | computation | Reference Data From Materials Project: {formula:Na2H2CO4,spaceGroup:P2_1ab,id:mp-721312} |
| RD_590320933540_000 | computation | Reference Data From Materials Project: {formula:ErVO4,spaceGroup:I4_1/a,id:mp-18880} |
| RD_590343379777_000 | computation | Reference Data From Materials Project: {formula:GdAg(PO3)4,spaceGroup:P2_1/c,id:mp-558152} |
| RD_590363484064_000 | computation | Reference Data From Materials Project: {formula:Fe2P,spaceGroup:P-62m,id:mp-778} |
| RD_590372725815_000 | computation | Reference Data From Materials Project: {formula:CsTaPS6,spaceGroup:P2_1/c,id:mp-553976} |
| RD_590382871114_000 | computation | Reference Data From Materials Project: {formula:Nd2Tl(MoO4)4,spaceGroup:C2/c,id:mp-634591} |
| RD_590391697787_000 | computation | Reference Data From Materials Project: {formula:Ca3WCl2O5,spaceGroup:Pmcn,id:mp-565908} |
| RD_590407871199_000 | computation | Reference Data From Materials Project: {formula:TaV2,spaceGroup:Fd-3m,id:mp-567276} |
| RD_590424184967_000 | computation | Reference Data From Materials Project: {formula:MnTe2O5,spaceGroup:P4_2/nbc,id:mp-19503} |
| RD_590428510957_000 | computation | Reference Data From Materials Project: {formula:Ti3V2Ni(PO4)6,spaceGroup:R3,id:mp-780859} |
| RD_590439328339_000 | computation | Reference Data From Materials Project: {formula:RbAu(CN)2,spaceGroup:C2/c,id:mp-568381} |
| RD_590461242737_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)2,spaceGroup:P2_1/c,id:mp-759874} |
| RD_590484525159_000 | computation | CeO in AFLOW crystal prototype A2B3_mC30_12_3i_a4i (metal-nitride; Ca3N2, ICSD #162794). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_590516836530_000 | computation | Reference Data From Materials Project: {formula:TaN,spaceGroup:Fm-3m,id:mp-251} |
| RD_590522154923_000 | computation | Reference Data From Materials Project: {formula:Ta4Se9I8,spaceGroup:P2_1nb,id:mp-569258} |
| RD_590539217661_000 | computation | Reference Data From Materials Project: {formula:TiNi2Sn,spaceGroup:Fm-3m,id:mp-3740} |
| RD_590547230394_000 | computation | AlSm in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_590563313208_000 | computation | Reference Data From Materials Project: {formula:Fe3Si,spaceGroup:Fm-3m,id:mp-2199} |
| RD_590583349992_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:Ccmm,id:mp-778568} |
| RD_590593765002_000 | computation | Reference Data From Materials Project: {formula:Ca2FeReO6,spaceGroup:P2_1/c,id:mp-31763} |
| RD_590632845500_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-766628} |
| RD_590638248830_000 | computation | Si in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_590643527585_000 | computation | Reference Data From Materials Project: {formula:V6Si5,spaceGroup:Imcb,id:mp-976} |
| RD_590649532410_000 | computation | Reference Data From Materials Project: {formula:La3SiAgS7,spaceGroup:P6_3,id:mp-17719} |
| RD_590655905290_000 | computation | Reference Data From Materials Project: {formula:CeSi2Pt,spaceGroup:Cmcm,id:mp-3284} |
| RD_590656995554_000 | computation | Reference Data From Materials Project: {formula:K6Sn3As5,spaceGroup:Pmnm,id:mp-28728} |
| RD_590657236737_000 | computation | Reference Data From Materials Project: {formula:Na2AlH4ClO4,spaceGroup:P4/nmm,id:mp-643248} |
| RD_590660263917_000 | computation | Reference Data From Materials Project: {formula:NiMoP,spaceGroup:P-62m,id:mp-7632} |
| RD_590672937740_000 | computation | Reference Data From Materials Project: {formula:KRb2BiF6,spaceGroup:Fm-3m,id:mp-554941} |
| RD_590677227539_000 | computation | Reference Data From Materials Project: {formula:Mg,spaceGroup:Im-3m,id:mp-110} |
| RD_590689900691_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557054} |
| RD_590698513708_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:Pc,id:mp-767080} |
| RD_590705620253_000 | computation | Reference Data From Materials Project: {formula:Ga2NiO4,spaceGroup:R3m,id:mp-761314} |
| RD_590713656781_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_756219814882_000 and ClusterEnergyAndForces_3atom_Si__TE_756219814882_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_590719492450_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_590786184707_000 | computation | Reference Data From Materials Project: {formula:K2HfF6,spaceGroup:Fm-3m,id:mp-8414} |
| RD_590789856317_000 | computation | Reference Data From Materials Project: {formula:MoCl4,spaceGroup:P-31m,id:mp-569005} |
| RD_590792323732_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:Pnam,id:mp-767609} |
| RD_590795657393_000 | computation | Reference Data From Materials Project: {formula:KSb(PS3)2,spaceGroup:P2_1,id:mp-556609} |
| RD_590800709557_000 | computation | Reference Data From Materials Project: {formula:BaCo2(AsO4)2,spaceGroup:P-1,id:mp-554725} |
| RD_590803670628_000 | computation | Reference Data From Materials Project: {formula:LiCoNiO4,spaceGroup:Imma,id:mp-763751} |
| RD_590814501169_000 | computation | Reference Data From Materials Project: {formula:Ca2PdWO6,spaceGroup:Fm-3m,id:mp-19159} |
| RD_590815823707_000 | computation | Reference Data From Materials Project: {formula:TiReTc2,spaceGroup:Fm-3m,id:mp-865665} |
| RD_590846980480_000 | computation | Reference Data From Materials Project: {formula:TaSe3,spaceGroup:P2_1/m,id:mp-29652} |
| RD_590853331710_000 | computation | Reference Data From Materials Project: {formula:Ba6Mg7F26,spaceGroup:Immm,id:mp-18549} |
| RD_590867931241_000 | computation | Reference Data From Materials Project: {formula:In3Ni2,spaceGroup:P-3m1,id:mp-21385} |
| RD_590872148082_000 | computation | Reference Data From Materials Project: {formula:B2IrCl,spaceGroup:Fm-3m,id:mp-631586} |
| RD_590873735297_000 | computation | Reference Data From Materials Project: {formula:Li5La3Nb2O12,spaceGroup:Ia-3d,id:mp-554747} |
| RD_590877497957_000 | computation | Reference Data From Materials Project: {formula:TiH8C4NO10,spaceGroup:P6_422,id:mp-557562} |
| RD_590897834975_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:Pm,id:mp-849609} |
| RD_590917851321_000 | computation | Reference Data From Materials Project: {formula:Al2CdTe4,spaceGroup:I-4,id:mp-7909} |
| RD_590930180405_000 | computation | Reference Data From Materials Project: {formula:Re24Mo5,spaceGroup:I-43m,id:mp-12662} |
| RD_590945766676_000 | computation | Reference Data From Materials Project: {formula:Ba2SnS4,spaceGroup:Pc2_1n,id:mp-540689} |
| RD_590946636635_000 | computation | Reference Data From Materials Project: {formula:LiCr2O4,spaceGroup:Cc,id:mp-771523} |
| RD_590968732719_000 | computation | Reference Data From Materials Project: {formula:NaCa2SiO4F,spaceGroup:P1,id:mp-684821} |
| RD_590971786574_000 | computation | Reference Data From Materials Project: {formula:PrTe,spaceGroup:Pm-3m,id:mp-7131} |
| RD_590980149709_000 | computation | Reference Data From Materials Project: {formula:Ni3N,spaceGroup:P6_322,id:mp-2033} |
| RD_590990350741_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_3,id:mp-865198} |
| RD_591015942345_000 | computation | Reference Data From Materials Project: {formula:BeFeRh2,spaceGroup:Fm-3m,id:mp-867840} |
| RD_591033673088_000 | computation | Reference Data From Materials Project: {formula:Yb2Ge2O7,spaceGroup:Fd-3m,id:mp-22127} |
| RD_591046125876_000 | computation | Reference Data From Materials Project: {formula:Co3(P2O7)2,spaceGroup:P-1,id:mp-697827} |
| RD_591056312492_000 | computation | Ba in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_591068797173_000 | computation | Reference Data From Materials Project: {formula:NbCl3O,spaceGroup:P4_2/mnm,id:mp-27815} |
| RD_591076761391_000 | computation | Reference Data From Materials Project: {formula:Ca11AlSi3ClO18,spaceGroup:Fmm2,id:mp-677078} |
| RD_591087600067_000 | computation | Reference Data From Materials Project: {formula:Nd12Si5Se28,spaceGroup:P3,id:mp-675363} |
| RD_591094046802_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-779062} |
| RD_591099334369_000 | computation | Reference Data From Materials Project: {formula:V5Si3,spaceGroup:P6_3/mcm,id:mp-570483} |
| RD_591139523279_000 | computation | Reference Data From Materials Project: {formula:Ba(TmTe2)2,spaceGroup:Pmnb,id:mp-18196} |
| RD_591151913458_000 | computation | Reference Data From Materials Project: {formula:KYH4C4O9,spaceGroup:P1,id:mp-698263} |
| RD_591156867279_000 | computation | Reference Data From Materials Project: {formula:Li2Ti6Zn3O16,spaceGroup:P2_1,id:mp-773039} |
| RD_591169688477_000 | computation | Reference Data From Materials Project: {formula:Ba7Ru4Cl2O15,spaceGroup:R-3m,id:mp-554143} |
| RD_591191309161_000 | computation | Reference Data From Materials Project: {formula:Sr2Co(ClO)2,spaceGroup:Immm,id:mp-560610} |
| RD_591219299411_000 | computation | Reference Data From Materials Project: {formula:BaCdSnS4,spaceGroup:F2dd,id:mp-12306} |
| RD_591225342747_000 | computation | Reference Data From Materials Project: {formula:LaBi5O9,spaceGroup:Cm,id:mp-753069} |
| RD_591257717015_000 | computation | Reference Data From Materials Project: {formula:Sm3Si6N11,spaceGroup:P4bm,id:mp-16995} |
| RD_591270948940_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_591294708756_000 | computation | Reference Data From Materials Project: {formula:UB2,spaceGroup:P6/mmm,id:mp-1514} |
| RD_591310102715_000 | computation | Reference Data From Materials Project: {formula:ThH3,spaceGroup:I4/mmm,id:mp-861653} |
| RD_591320726064_000 | computation | Reference Data From Materials Project: {formula:NaPr2Cl6,spaceGroup:P2_1/c,id:mp-677308} |
| RD_591333432332_000 | computation | Reference Data From Materials Project: {formula:Sc(FeSi)2,spaceGroup:Pmab,id:mp-505554} |
| RD_591333817047_000 | computation | Reference Data From Materials Project: {formula:LaAlO3,spaceGroup:Ccmm,id:mp-768518} |
| RD_591345556018_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P-1,id:mp-771654} |
| RD_591347509575_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1/c,id:mp-32476} |
| RD_591356109610_000 | computation | Reference Data From Materials Project: {formula:CoH8SO8,spaceGroup:P2_1/c,id:mp-744576} |
| RD_591362538965_000 | computation | OSi in AFLOW crystal prototype A2B_oC24_20_abc_c (Orthorhombic Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_591364484702_000 | computation | Reference Data From Materials Project: {formula:SrTl2,spaceGroup:P6_3/mmc,id:mp-30877} |
| RD_591382030035_000 | computation | Reference Data From Materials Project: {formula:Mn12O5F19,spaceGroup:P1,id:mp-764175} |
| RD_591387964788_000 | computation | C in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_591396168637_000 | computation | Reference Data From Materials Project: {formula:KLa(PSe3)2,spaceGroup:P2_1/c,id:mp-571662} |
| RD_591433586483_000 | computation | Reference Data From Materials Project: {formula:Sm2SeO2,spaceGroup:P-3m1,id:mp-13972} |
| RD_591449641719_000 | computation | Reference Data From Materials Project: {formula:K3SbO3,spaceGroup:P2_13,id:mp-17250} |
| RD_591451062459_000 | computation | Reference Data From Materials Project: {formula:Ba2BiSbO6,spaceGroup:Fm-3m,id:mp-545603} |
| RD_591456423466_000 | computation | Reference Data From Materials Project: {formula:EuBaFe2O5,spaceGroup:P4/mmm,id:mp-656144} |
| RD_591487467273_000 | computation | Reference Data From Materials Project: {formula:Li2FeH4(SO5)2,spaceGroup:P-1,id:mp-770588} |
| RD_591519041344_000 | computation | CdTe 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_591521735272_000 | computation | Reference Data From Materials Project: {formula:CeCd2,spaceGroup:P-3m1,id:mp-622107} |
| RD_591536740214_000 | computation | CFe in AFLOW crystal prototype AB4_cP5_215_a_e (Fe4C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_591582028921_000 | computation | Reference Data From Materials Project: {formula:ErInCu2,spaceGroup:Fm-3m,id:mp-4552} |
| RD_591582922952_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571514} |
| RD_591599619539_000 | computation | Reference Data From Materials Project: {formula:Cs3Ru2Cl9,spaceGroup:P6_3/mmc,id:mp-541646} |
| RD_591606536944_000 | computation | Reference Data From Materials Project: {formula:KSO4,spaceGroup:P-1,id:mp-7622} |
| RD_591621979705_000 | computation | Reference Data From Materials Project: {formula:Tb2Mo4O15,spaceGroup:P2_1/c,id:mp-505707} |
| RD_591659950892_000 | computation | Reference Data From Materials Project: {formula:ThFe5P3,spaceGroup:Pmcn,id:mp-21623} |
| RD_591661878319_000 | computation | Reference Data From Materials Project: {formula:MnSbRh,spaceGroup:F-43m,id:mp-568983} |
| RD_591668896099_000 | computation | Reference Data From Materials Project: {formula:SrSm2O4,spaceGroup:Fd-3m,id:mp-754942} |
| RD_591673908703_000 | computation | Reference Data From Materials Project: {formula:Li2DyIn,spaceGroup:Fm-3m,id:mp-865580} |
| RD_591685385328_000 | computation | Reference Data From Materials Project: {formula:ZrInAu,spaceGroup:F-43m,id:mp-961693} |
| RD_591695784113_000 | computation | Reference Data From Materials Project: {formula:UW3O11,spaceGroup:Pbmm,id:mp-644303} |
| RD_591702332292_000 | computation | Reference Data From Materials Project: {formula:TaS2,spaceGroup:R3m,id:mp-16226} |
| RD_591721515077_000 | computation | Reference Data From Materials Project: {formula:K2Ga2B2O7,spaceGroup:P321,id:mp-561525} |
| RD_591721727719_000 | computation | Reference Data From Materials Project: {formula:Ba(PIr)2,spaceGroup:I4/mmm,id:mp-11169} |
| RD_591733252822_000 | computation | Reference Data From Materials Project: {formula:CrH12(ClO2)3,spaceGroup:R-3c,id:mp-745175} |
| RD_591740678149_000 | computation | Reference Data From Materials Project: {formula:Ca3Er3Ge2BO13,spaceGroup:Pnn2,id:mp-41109} |
| RD_591743354202_000 | computation | Reference Data From Materials Project: {formula:InCu(PSe3)2,spaceGroup:P-31c,id:mp-22449} |
| RD_591762726542_000 | computation | Reference Data From Materials Project: {formula:U4As6Ru7,spaceGroup:Im-3m,id:mp-505683} |
| RD_591797189901_000 | computation | Reference Data From Materials Project: {formula:CuBi(WO4)2,spaceGroup:P1,id:mp-565192} |
| RD_591801818550_000 | computation | Reference Data From Materials Project: {formula:PuSb,spaceGroup:P4/mmm,id:mp-19933} |
| RD_591801853176_000 | computation | Reference Data From Materials Project: {formula:Ti2CoRe,spaceGroup:Fm-3m,id:mp-861641} |
| RD_591804533450_000 | computation | Reference Data From Materials Project: {formula:YZn5,spaceGroup:P6/mmm,id:mp-30885} |
| RD_591809446323_000 | computation | Reference Data From Materials Project: {formula:Cs2PtS6(O3F)6,spaceGroup:P321,id:mp-622197} |
| RD_591814579627_000 | computation | Reference Data From Materials Project: {formula:Sm2PbSe4,spaceGroup:I-42d,id:mp-674804} |
| RD_591815331235_000 | computation | Reference Data From Materials Project: {formula:Ce20Ti11(S22O3)2,spaceGroup:Pnmm,id:mp-651710} |
| RD_591833652119_000 | computation | Reference Data From Materials Project: {formula:Cs,spaceGroup:P6_3/mmc,id:mp-639727} |
| RD_591841982975_000 | computation | Reference Data From Materials Project: {formula:Ru3C10I2O9,spaceGroup:Pna2_1,id:mp-707821} |
| RD_591879469174_000 | computation | Reference Data From Materials Project: {formula:Ba2LuIrO6,spaceGroup:Fm-3m,id:mp-22594} |
| RD_591889373251_000 | computation | Reference Data From Materials Project: {formula:Li3Sb(PO4)2,spaceGroup:C2/m,id:mp-758533} |
| RD_591912031823_000 | computation | Reference Data From Materials Project: {formula:NaTi2Al5O12,spaceGroup:Pmcb,id:mp-560591} |
| RD_591937741373_000 | computation | OTi in AFLOW crystal prototype A11B6_aP34_2_11i_6i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_591938973942_000 | computation | Reference Data From Materials Project: {formula:PRh2,spaceGroup:Fm-3m,id:mp-2732} |
| RD_591949298755_000 | computation | Reference Data From Materials Project: {formula:Tl4Mo5O17,spaceGroup:P-1,id:mp-567267} |
| RD_591949926130_000 | computation | Reference Data From Materials Project: {formula:MoI3,spaceGroup:P6_3/mmc,id:mp-864733} |
| RD_591991683886_000 | computation | Reference Data From Materials Project: {formula:Na2Si2O5,spaceGroup:P2_1nb,id:mp-554383} |
| RD_591995823692_000 | computation | Reference Data From Materials Project: {formula:Mn6O7F5,spaceGroup:P1,id:mp-850451} |
| RD_592009984821_000 | computation | Reference Data From Materials Project: {formula:VZn3,spaceGroup:Pm-3m,id:mp-11578} |
| RD_592023873035_000 | computation | Reference Data From Materials Project: {formula:BaLiH3,spaceGroup:Pm-3m,id:mp-632808} |
| RD_592023885406_000 | computation | Reference Data From Materials Project: {formula:La15B14C19,spaceGroup:P2_1/c,id:mp-679949} |
| RD_592052850523_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:P2_1/c,id:mp-32477} |
| RD_592074059485_000 | computation | Reference Data From Materials Project: {formula:ErPO4,spaceGroup:I4_1/amd,id:mp-4006} |
| RD_592093623850_000 | computation | Reference Data From Materials Project: {formula:BaMn2O8,spaceGroup:Fddd,id:mp-566245} |
| RD_592097969673_000 | computation | Reference Data From Materials Project: {formula:KNb4O5F,spaceGroup:P4/mmm,id:mp-549490} |
| RD_592120560773_000 | computation | Co 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_592120581838_000 | computation | Reference Data From Materials Project: {formula:TiNiSb,spaceGroup:F-43m,id:mp-20952} |
| RD_592134354224_000 | computation | AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi (gamma-brass). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_592150714504_000 | computation | Reference Data From Materials Project: {formula:Mn,spaceGroup:Fm-3m,id:mp-8634} |
| RD_592175263212_000 | computation | Reference Data From Materials Project: {formula:AlCrCu2,spaceGroup:Fm-3m,id:mp-16494} |
| RD_592175553660_000 | computation | Reference Data From Materials Project: {formula:LaP3H3O10,spaceGroup:P-1,id:mp-723406} |
| RD_592178953118_000 | computation | Reference Data From Materials Project: {formula:Cr3Pt,spaceGroup:Pm-3n,id:mp-446} |
| RD_592181465300_000 | computation | Reference Data From Materials Project: {formula:LiNiBO3,spaceGroup:P-6,id:mp-778543} |
| RD_592215319941_000 | computation | Reference Data From Materials Project: {formula:KGaCuF6,spaceGroup:P2_1/c,id:mp-555120} |
| RD_592221172067_000 | computation | Reference Data From Materials Project: {formula:Na2As4O11,spaceGroup:C2/c,id:mp-504953} |
| RD_592227060265_000 | computation | Reference Data From Materials Project: {formula:LiZr2Tc,spaceGroup:Fm-3m,id:mp-865893} |
| RD_592241208260_000 | computation | Reference Data From Materials Project: {formula:RbGd(WO4)2,spaceGroup:C2/c,id:mp-542808} |
| RD_592243267768_000 | computation | Reference Data From Materials Project: {formula:BaB6,spaceGroup:Pm-3m,id:mp-954} |
| RD_592250610302_000 | computation | Reference Data From Materials Project: {formula:Li7Mn16O32,spaceGroup:P1,id:mp-694974} |
| RD_592258635959_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:P6_3/mmc,id:mp-10649} |
| RD_592261741679_000 | computation | Reference Data From Materials Project: {formula:UTi22Fe18PbO76,spaceGroup:P1,id:mp-706661} |
| RD_592262796242_000 | computation | Reference Data From Materials Project: {formula:K6Sn25,spaceGroup:P4_332,id:mp-571066} |
| RD_592263699078_000 | computation | Reference Data From Materials Project: {formula:MnBe2Ir,spaceGroup:Fm-3m,id:mp-864943} |
| RD_592288201620_000 | computation | Reference Data From Materials Project: {formula:Ti2Nb2(CuO4)3,spaceGroup:C2/m,id:mp-756799} |
| RD_592295989486_000 | computation | Reference Data From Materials Project: {formula:Er2CdIn,spaceGroup:Fm-3m,id:mp-862981} |
| RD_592321704777_000 | computation | Reference Data From Materials Project: {formula:Li4VGa3O8,spaceGroup:P1,id:mp-772233} |
| RD_592338228394_000 | computation | Reference Data From Materials Project: {formula:Li2AlBO4,spaceGroup:P2_1/c,id:mp-556655} |
| RD_592357427283_000 | computation | Reference Data From Materials Project: {formula:U2Cl5O2,spaceGroup:Cmmm,id:mp-27661} |
| RD_592386327466_000 | computation | Reference Data From Materials Project: {formula:LiCrFeO4,spaceGroup:Imcm,id:mp-774130} |
| RD_592392939556_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:Pmnb,id:mp-866936} |
| RD_592418823532_000 | computation | Reference Data From Materials Project: {formula:Li6NiOF6,spaceGroup:I4/mmm,id:mp-765531} |
| RD_592457188204_000 | computation | Reference Data From Materials Project: {formula:HfAl2,spaceGroup:P6_3/mmc,id:mp-12657} |
| RD_592477898250_000 | computation | Reference Data From Materials Project: {formula:Na2W3O10,spaceGroup:C2/c,id:mp-766063} |
| RD_592493501404_000 | computation | FeW in AFLOW crystal prototype A7B6_hR13_166_ah_3c (Fe7W6 mu-phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_592494558161_000 | computation | Reference Data From Materials Project: {formula:BiPd,spaceGroup:Cmc2_1,id:mp-569727} |
| RD_592499649635_000 | computation | Reference Data From Materials Project: {formula:Rb2SbAuS4,spaceGroup:Pcmb,id:mp-556894} |
| RD_592504005990_000 | computation | HO in AFLOW crystal prototype A2B_oI48_72_cdefg_k. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_592506032739_000 | computation | Reference Data From Materials Project: {formula:Ca2IN,spaceGroup:P6_3/mmc,id:mp-28553} |
| RD_592510421908_000 | computation | Reference Data From Materials Project: {formula:KMg4Al9(SiO4)9,spaceGroup:P1,id:mp-686653} |
| RD_592550748652_000 | computation | Reference Data From Materials Project: {formula:Li4FeN2,spaceGroup:Immm,id:mp-28637} |
| RD_592570489063_000 | computation | Reference Data From Materials Project: {formula:Na6Sn2B4SO16,spaceGroup:Fd3,id:mp-780239} |
| RD_592589341510_000 | computation | Reference Data From Materials Project: {formula:Fe2N,spaceGroup:P-31m,id:mp-248} |
| RD_592595215597_000 | computation | Reference Data From Materials Project: {formula:InPH5NO5,spaceGroup:P4_32_12,id:mp-764968} |
| RD_592607367646_000 | computation | Reference Data From Materials Project: {formula:Sc2Ni,spaceGroup:Fd-3m,id:mp-867501} |
| RD_592611266721_000 | computation | Reference Data From Materials Project: {formula:Hf2ReIr,spaceGroup:Fm-3m,id:mp-861978} |
| RD_592616488820_000 | computation | Reference Data From Materials Project: {formula:Eu2SiO5,spaceGroup:C2/c,id:mp-867966} |
| RD_592617440327_000 | computation | Reference Data From Materials Project: {formula:La3Pb,spaceGroup:Pm-3m,id:mp-867883} |
| RD_592621578850_000 | computation | Reference Data From Materials Project: {formula:LiFe3P4O15,spaceGroup:Pc,id:mp-705381} |
| RD_592622691901_000 | computation | Reference Data From Materials Project: {formula:K2Zn(CN)4,spaceGroup:R-3c,id:mp-620569} |
| RD_592630316780_000 | computation | Reference Data From Materials Project: {formula:KSe,spaceGroup:P-62m,id:mp-9268} |
| RD_592633384277_000 | computation | Reference Data From Materials Project: {formula:BiPtPb3,spaceGroup:P4_2/mnm,id:mp-680530} |
| RD_592638618774_000 | computation | Reference Data From Materials Project: {formula:Sr3Sn13Rh4,spaceGroup:Pm-3n,id:mp-30517} |
| RD_592644432092_000 | computation | Reference Data From Materials Project: {formula:GdGaRh2,spaceGroup:Fm-3m,id:mp-863249} |
| RD_592648294545_000 | computation | Reference Data From Materials Project: {formula:YbBRh3,spaceGroup:Pm-3m,id:mp-3686} |
| RD_592653303761_000 | computation | Reference Data From Materials Project: {formula:GdPt2,spaceGroup:Fd-3m,id:mp-1422} |
| RD_592654971980_000 | computation | Reference Data From Materials Project: {formula:ThOs2,spaceGroup:Fd-3m,id:mp-1828} |
| RD_592661139897_000 | computation | Reference Data From Materials Project: {formula:Hf2Ni2Sn,spaceGroup:P4_2/mnm,id:mp-510041} |
| RD_592669654215_000 | computation | Reference Data From Materials Project: {formula:MgNiBi,spaceGroup:F-43m,id:mp-29733} |
| RD_592685615559_000 | computation | Reference Data From Materials Project: {formula:Er2CdSe4,spaceGroup:P3m1,id:mp-532294} |
| RD_592718538214_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cu3(SnO8)2,spaceGroup:Cm,id:mp-775474} |
| RD_592758872289_000 | computation | Reference Data From Materials Project: {formula:LiCeSn2,spaceGroup:Ccmm,id:mp-20754} |
| RD_592762033805_000 | computation | V 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_592794633983_000 | computation | Reference Data From Materials Project: {formula:Ba5B4O11,spaceGroup:P2_12_12_1,id:mp-3974} |
| RD_592796531650_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_592798784625_000 | computation | Reference Data From Materials Project: {formula:NiAs,spaceGroup:P6_3/mmc,id:mp-2346} |
| RD_592819241151_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_330436294120_000 and ClusterEnergyAndForces_6atom_Si__TE_330436294120_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_592823428416_000 | computation | Reference Data From Materials Project: {formula:Mn2MoP12,spaceGroup:C2/c,id:mp-18302} |
| RD_592853920628_000 | computation | Reference Data From Materials Project: {formula:CrO3,spaceGroup:C2cm,id:mp-561804} |
| RD_592862614093_000 | computation | Reference Data From Materials Project: {formula:K3VC5N5O,spaceGroup:Pc2_1n,id:mp-705009} |
| RD_592866000600_000 | computation | Reference Data From Materials Project: {formula:BaZnCl4,spaceGroup:Pnan,id:mp-23373} |
| RD_592876185383_000 | computation | Reference Data From Materials Project: {formula:Rb3LuO3,spaceGroup:P2_1/c,id:mp-772821} |
| RD_592899999391_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_429062973441_000 and ClusterEnergyAndForces_4atom_Si__TE_429062973441_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_592909341953_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_303490497778_000 and ClusterEnergyAndForces_6atom_Si__TE_303490497778_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_592921902492_000 | computation | Reference Data From Materials Project: {formula:Er3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-21951} |
| RD_592948081609_000 | computation | Reference Data From Materials Project: {formula:CuH8CN5Cl3,spaceGroup:P2_1/c,id:mp-707852} |
| RD_592948554384_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-762997} |
| RD_592954485494_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-779229} |
| RD_592955947548_000 | computation | Reference Data From Materials Project: {formula:Ho2(SeO4)3,spaceGroup:Pbcn,id:mp-770431} |
| RD_592959376160_000 | computation | P 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_592961346370_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pna2_1,id:mp-752507} |
| RD_592998954791_000 | computation | Reference Data From Materials Project: {formula:NdHSO5,spaceGroup:P2_1/c,id:mp-23831} |
| RD_593005593373_000 | computation | Reference Data From Materials Project: {formula:Mg2Mn3O8,spaceGroup:Pmn2_1,id:mp-770423} |
| RD_593024333085_000 | computation | Reference Data From Materials Project: {formula:Tb8Ba16Nb5(SnO16)3,spaceGroup:P4,id:mp-677468} |
| RD_593027018566_000 | computation | Reference Data From Materials Project: {formula:Li3CrPCO7,spaceGroup:P2_1/c,id:mp-767890} |
| RD_593033738249_000 | computation | Reference Data From Materials Project: {formula:La2Ta3(SO4)2,spaceGroup:Pmnn,id:mp-14880} |
| RD_593056514831_000 | computation | Reference Data From Materials Project: {formula:Mn2PO5,spaceGroup:P2_1/c,id:mp-770541} |
| RD_593066525692_000 | computation | Reference Data From Materials Project: {formula:V3As,spaceGroup:Pm-3n,id:mp-292} |
| RD_593077048366_000 | computation | BZr in AFLOW crystal prototype A12B_cF52_225_h_b (UB12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_593094130737_000 | computation | Reference Data From Materials Project: {formula:Li2La2Ti3O10,spaceGroup:I4/mmm,id:mp-9406} |
| RD_593100264476_000 | computation | Reference Data From Materials Project: {formula:TbCo5,spaceGroup:P6/mmm,id:mp-1200} |
| RD_593104945766_000 | computation | Reference Data From Materials Project: {formula:Li2AlPt,spaceGroup:F-43m,id:mp-30818} |
| RD_593105564068_000 | computation | Reference Data From Materials Project: {formula:La2Au5F21,spaceGroup:P4_12_12,id:mp-3817} |
| RD_593130704028_000 | computation | Reference Data From Materials Project: {formula:Li7(NiO2)12,spaceGroup:C2,id:mp-762513} |
| RD_593142396667_000 | computation | Reference Data From Materials Project: {formula:CrPO5,spaceGroup:P-1,id:mp-773520} |
| RD_593165206935_000 | computation | Reference Data From Materials Project: {formula:LaH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540953} |
| RD_593167192679_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pcmn,id:mp-866474} |
| RD_593168598541_000 | computation | Reference Data From Materials Project: {formula:Na6ZnS4,spaceGroup:P6_3mc,id:mp-8389} |
| RD_593173028976_000 | computation | Reference Data From Materials Project: {formula:Ba14Na8CaN6,spaceGroup:P6_3/m,id:mp-777942} |
| RD_593180716696_000 | computation | Reference Data From Materials Project: {formula:NiP3W2,spaceGroup:C2/m,id:mp-29618} |
| RD_593193601848_000 | computation | Reference Data From Materials Project: {formula:Ca20Er10F69,spaceGroup:P-1,id:mp-532089} |
| RD_593202361810_000 | computation | Reference Data From Materials Project: {formula:Zr2CS,spaceGroup:P6_3/mmc,id:mp-5025} |
| RD_593219343873_000 | computation | Reference Data From Materials Project: {formula:B5H11,spaceGroup:P2_1/c,id:mp-30529} |
| RD_593230175216_000 | computation | Reference Data From Materials Project: {formula:Sr2CaTlCu2O7,spaceGroup:P4/mmm,id:mp-20824} |
| RD_593231338811_000 | computation | Reference Data From Materials Project: {formula:Ba3LiTi5(SbO7)3,spaceGroup:Ccm2_1,id:mp-766108} |
| RD_593244364124_000 | computation | Reference Data From Materials Project: {formula:NaH5(SO4)3,spaceGroup:P-1,id:mp-734160} |
| RD_593254668573_000 | computation | Reference Data From Materials Project: {formula:KSb5S8,spaceGroup:Pc,id:mp-15559} |
| RD_593258683731_000 | computation | Reference Data From Materials Project: {formula:Ti3FeS6,spaceGroup:P-31c,id:mp-16335} |
| RD_593262388101_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P-3,id:mp-777332} |
| RD_593272237715_000 | computation | Reference Data From Materials Project: {formula:K(MoO2)4,spaceGroup:P2/c,id:mp-504907} |
| RD_593292461913_000 | computation | P 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_593306288617_000 | computation | Reference Data From Materials Project: {formula:Mg5Ti13O30,spaceGroup:Pm,id:mp-759796} |
| RD_593315112120_000 | computation | Reference Data From Materials Project: {formula:LiInMo3O8,spaceGroup:P3m1,id:mp-25067} |
| RD_593316107139_000 | computation | Reference Data From Materials Project: {formula:Ca6TiAl5Si6(O5F)5,spaceGroup:P1,id:mp-695616} |
| RD_593316500368_000 | computation | Reference Data From Materials Project: {formula:GdCuSn,spaceGroup:P6_3mc,id:mp-21436} |
| RD_593320882374_000 | computation | Reference Data From Materials Project: {formula:Li3LaP2,spaceGroup:P-3m1,id:mp-8407} |
| RD_593341356065_000 | computation | Reference Data From Materials Project: {formula:Nb3Cl7,spaceGroup:Cmce,id:mp-27880} |
| RD_593348056294_000 | computation | Reference Data From Materials Project: {formula:ScPaOs2,spaceGroup:Fm-3m,id:mp-867151} |
| RD_593358638344_000 | computation | Reference Data From Materials Project: {formula:Sn4P3,spaceGroup:R-3m,id:mp-27410} |
| RD_593362326774_000 | computation | Reference Data From Materials Project: {formula:TaTe2,spaceGroup:C2/m,id:mp-1967} |
| RD_593390821922_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-18377} |
| RD_593425776087_000 | computation | Reference Data From Materials Project: {formula:NaAlSi4,spaceGroup:P4mm,id:mp-38994} |
| RD_593441185999_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Ni5O16,spaceGroup:Cm,id:mp-773324} |
| RD_593449826506_000 | computation | Reference Data From Materials Project: {formula:Ba2Lu(CuO2)3,spaceGroup:P4/mmm,id:mp-21868} |
| RD_593457654635_000 | computation | Reference Data From Materials Project: {formula:Ni3O4,spaceGroup:C2/m,id:mp-849536} |
| RD_593476730208_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_444304994048_000 and ClusterEnergyAndForces_6atom_Si__TE_444304994048_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_593477606418_000 | computation | Reference Data From Materials Project: {formula:Mn27Sb26,spaceGroup:P1,id:mp-684881} |
| RD_593488376455_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P2_1/c,id:mp-766343} |
| RD_593497594064_000 | computation | Reference Data From Materials Project: {formula:Tm2CdIn,spaceGroup:Fm-3m,id:mp-865302} |
| RD_593502372236_000 | computation | Reference Data From Materials Project: {formula:SrHI,spaceGroup:P4/nmm,id:mp-24205} |
| RD_593520608384_000 | computation | Reference Data From Materials Project: {formula:EuPd3S4,spaceGroup:Pm-3n,id:mp-20961} |
| RD_593521058609_000 | computation | Reference Data From Materials Project: {formula:Mn3AlC,spaceGroup:Pm-3m,id:mp-4593} |
| RD_593522014431_000 | computation | Reference Data From Materials Project: {formula:ErAl2,spaceGroup:Fd-3m,id:mp-1208} |
| RD_593527356828_000 | computation | Reference Data From Materials Project: {formula:H5NO2,spaceGroup:Pc,id:mp-625109} |
| RD_593550329620_000 | computation | Reference Data From Materials Project: {formula:Hg12SbBr(ClO3)2,spaceGroup:P3,id:mp-642625} |
| RD_593554237933_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_593554796052_000 | computation | Reference Data From Materials Project: {formula:Be(FeO2)2,spaceGroup:Pcmn,id:mp-770566} |
| RD_593555514244_000 | computation | Reference Data From Materials Project: {formula:BaZnPb,spaceGroup:P6_3/mmc,id:mp-510311} |
| RD_593560716884_000 | computation | Reference Data From Materials Project: {formula:LiFeAsCO7,spaceGroup:P2_1,id:mp-770902} |
| RD_593572874048_000 | computation | Reference Data From Materials Project: {formula:HfAs,spaceGroup:P6_3/mmc,id:mp-9954} |
| RD_593574348512_000 | computation | Reference Data From Materials Project: {formula:CaBr2,spaceGroup:P4_2/mnm,id:mp-571166} |
| RD_593603860268_000 | computation | Reference Data From Materials Project: {formula:LuFe2,spaceGroup:Fd-3m,id:mp-2463} |
| RD_593605568647_000 | computation | Reference Data From Materials Project: {formula:Li2VO3F,spaceGroup:Cc,id:mp-764196} |
| RD_593606726548_000 | computation | Reference Data From Materials Project: {formula:Ba6YCl15,spaceGroup:C2/c,id:mp-777883} |
| RD_593613956282_000 | computation | Reference Data From Materials Project: {formula:BaAl2Sb2O7,spaceGroup:R32,id:mp-12885} |
| RD_593641715821_000 | computation | Reference Data From Materials Project: {formula:Tm5Ti5O17,spaceGroup:Pmn2_1,id:mp-778664} |
| RD_593663839571_000 | computation | Reference Data From Materials Project: {formula:AgSe3I,spaceGroup:Pncm,id:mp-569052} |
| RD_593670711476_000 | computation | Reference Data From Materials Project: {formula:K3SnPCO7,spaceGroup:P2_1/m,id:mp-754251} |
| RD_593734974763_000 | computation | Reference Data From Materials Project: {formula:Li2(TaS2)3,spaceGroup:P6_322,id:mp-755664} |
| RD_593750556771_000 | computation | Reference Data From Materials Project: {formula:K2CuH12(SeO7)2,spaceGroup:P2_1/c,id:mp-554335} |
| RD_593777770403_000 | computation | Reference Data From Materials Project: {formula:LiIO3,spaceGroup:P6_322,id:mp-545343} |
| RD_593780462599_000 | computation | Reference Data From Materials Project: {formula:TiMn3Cr2(PO4)6,spaceGroup:R3,id:mp-777183} |
| RD_593790704201_000 | computation | Reference Data From Materials Project: {formula:Rb2NiO2,spaceGroup:I4/mmm,id:mp-19167} |
| RD_593795748443_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:F-43m,id:mp-2691} |
| RD_593803168780_000 | computation | Reference Data From Materials Project: {formula:LuAgSn,spaceGroup:P-62m,id:mp-3608} |
| RD_593905927889_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_258285496038_000 and ClusterEnergyAndForces_5atom_Si__TE_258285496038_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_593922739548_000 | computation | Reference Data From Materials Project: {formula:Li2VFe3O8,spaceGroup:R-3m,id:mp-771748} |
| RD_593924182130_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:P6_3mc,id:mp-8882} |
| RD_593938853343_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(CO3)4,spaceGroup:P1,id:mp-763408} |
| RD_593950575754_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2V2O8,spaceGroup:C2/m,id:mp-763577} |
| RD_593960208224_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:Cc,id:mp-705467} |
| RD_593985835535_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)3,spaceGroup:P2_12_12_1,id:mp-774412} |
| RD_593992096902_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-779377} |
| RD_593994220756_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5O12,spaceGroup:P1,id:mp-762423} |
| RD_594002073394_000 | computation | Reference Data From Materials Project: {formula:V2Cu3H6O11,spaceGroup:C2/m,id:mp-745101} |
| RD_594005060067_000 | computation | Reference Data From Materials Project: {formula:FeBN3O3F4,spaceGroup:P2_1/c,id:mp-631397} |
| RD_594028021508_000 | computation | Reference Data From Materials Project: {formula:Mn2V2O7,spaceGroup:C2/m,id:mp-19142} |
| RD_594032070930_000 | computation | Reference Data From Materials Project: {formula:PtO2,spaceGroup:Pn-3m,id:mp-20119} |
| RD_594034216765_000 | computation | Reference Data From Materials Project: {formula:Eu6WO12,spaceGroup:R-3,id:mp-761429} |
| RD_594036570755_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(OF)2,spaceGroup:Cc,id:mp-767557} |
| RD_594039750022_000 | computation | Reference Data From Materials Project: {formula:SrLiLa3MnO8,spaceGroup:Cm2m,id:mp-779988} |
| RD_594056241745_000 | computation | Reference Data From Materials Project: {formula:AcSnAu2,spaceGroup:Fm-3m,id:mp-865957} |
| RD_594058694202_000 | computation | Reference Data From Materials Project: {formula:RbSn,spaceGroup:I4_1/acd,id:mp-11054} |
| RD_594061994555_000 | computation | Reference Data From Materials Project: {formula:Tm2NiAs2,spaceGroup:P6_3mc,id:mp-568266} |
| RD_594078301699_000 | computation | Reference Data From Materials Project: {formula:Rb3Sn4Au,spaceGroup:Pmmn,id:mp-756732} |
| RD_594103670925_000 | computation | Reference Data From Materials Project: {formula:Ca10Ti8NbFeO30,spaceGroup:P-1,id:mp-743819} |
| RD_594111878447_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe2Ni3(PO4)6,spaceGroup:P1,id:mp-776753} |
| RD_594136271901_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_711369652165_000 and ClusterEnergyAndForces_5atom_Si__TE_711369652165_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_594152576976_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-778879} |
| RD_594154923260_000 | computation | Reference Data From Materials Project: {formula:LuSiRu,spaceGroup:Pnma,id:mp-754955} |
| RD_594178822957_000 | computation | Reference Data From Materials Project: {formula:GaCoPH18C9NCl2O3,spaceGroup:P2_1/m,id:mp-605176} |
| RD_594194130268_000 | computation | CaCd in AFLOW crystal prototype AB2_oI12_74_e_h (KHg2/CeCu2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_594194408208_000 | computation | Reference Data From Materials Project: {formula:Pu2C3,spaceGroup:I-43d,id:mp-19891} |
| RD_594200079393_000 | computation | Reference Data From Materials Project: {formula:SbI3(BrCl3)2,spaceGroup:P-1,id:mp-570962} |
| RD_594209486012_000 | computation | Reference Data From Materials Project: {formula:LiSi6BiO14,spaceGroup:Icma,id:mp-849779} |
| RD_594242022074_000 | computation | OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_594253078218_000 | computation | Reference Data From Materials Project: {formula:Dy2Te4O11,spaceGroup:C2/c,id:mp-510342} |
| RD_594259197715_000 | computation | Reference Data From Materials Project: {formula:Mn2AlCo,spaceGroup:F-43m,id:mp-13079} |
| RD_594284869210_000 | computation | Reference Data From Materials Project: {formula:Mg3Pt,spaceGroup:P6_3cm,id:mp-18707} |
| RD_594291711655_000 | computation | Reference Data From Materials Project: {formula:CsV(SO4)2,spaceGroup:P-3,id:mp-565797} |
| RD_594321304602_000 | computation | Reference Data From Materials Project: {formula:Lu2MgIn,spaceGroup:Fm-3m,id:mp-865240} |
| RD_594327007653_000 | computation | Reference Data From Materials Project: {formula:Ga7Ni3,spaceGroup:Im-3m,id:mp-16852} |