An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_743105771783_000 | computation | Reference Data From Materials Project: {formula:Sr(NiO2)4,spaceGroup:R-3m,id:mp-18898} |
| RD_743111428210_000 | computation | Reference Data From Materials Project: {formula:B5H9,spaceGroup:P4_1,id:mp-29783} |
| RD_743120080454_000 | computation | SSe 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_743159364554_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_743166299420_000 | computation | Reference Data From Materials Project: {formula:Sm2Co7,spaceGroup:P6_3/mmc,id:mp-540547} |
| RD_743179368744_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P-1,id:mp-851051} |
| RD_743181441206_000 | computation | Reference Data From Materials Project: {formula:Cs10Si7O9,spaceGroup:P2/c,id:mp-581173} |
| RD_743194603161_000 | computation | Reference Data From Materials Project: {formula:LiCaN,spaceGroup:Pmcn,id:mp-31468} |
| RD_743195126532_000 | computation | Reference Data From Materials Project: {formula:RuH12C4S2N2Cl2O5,spaceGroup:P2_1/c,id:mp-698381} |
| RD_743200704904_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:C2/c,id:mp-31691} |
| RD_743203180470_000 | computation | Reference Data From Materials Project: {formula:Sb2I2F11,spaceGroup:C2,id:mp-27236} |
| RD_743216836371_000 | computation | Reference Data From Materials Project: {formula:Re3Se4Cl,spaceGroup:P-1,id:mp-580748} |
| RD_743217883911_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P2_1,id:mp-764569} |
| RD_743219859252_000 | computation | Reference Data From Materials Project: {formula:AlCuTe2,spaceGroup:I-42d,id:mp-8017} |
| RD_743233066528_000 | computation | Reference Data From Materials Project: {formula:Cu2O3,spaceGroup:F2dd,id:mp-760432} |
| RD_743234662608_000 | computation | Reference Data From Materials Project: {formula:Ba3BiN,spaceGroup:P6_3/mmc,id:mp-567666} |
| RD_743244249278_000 | computation | Reference Data From Materials Project: {formula:NdSi2,spaceGroup:Fd-3m,id:mp-7105} |
| RD_743257581933_000 | computation | AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_743272606780_000 | computation | NiO 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_743304571467_000 | computation | Reference Data From Materials Project: {formula:LiCuCO3,spaceGroup:Pc,id:mp-759640} |
| RD_743312849700_000 | computation | Reference Data From Materials Project: {formula:RbGa7,spaceGroup:R-3m,id:mp-1460} |
| RD_743320113573_000 | computation | Reference Data From Materials Project: {formula:Er(CuO2)2,spaceGroup:I4_1/a,id:mp-15186} |
| RD_743326989990_000 | computation | Reference Data From Materials Project: {formula:CaZnSO,spaceGroup:P6_3mc,id:mp-7204} |
| RD_743336945672_000 | computation | Reference Data From Materials Project: {formula:CsAu,spaceGroup:Pm-3m,id:mp-2667} |
| RD_743337726751_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:P-3m1,id:mp-543096} |
| RD_743347309094_000 | computation | Reference Data From Materials Project: {formula:Cs2NaErF6,spaceGroup:Fm-3m,id:mp-13816} |
| RD_743350819832_000 | computation | Reference Data From Materials Project: {formula:Li2FeO2F,spaceGroup:C2/m,id:mp-777240} |
| RD_743372445520_000 | computation | Reference Data From Materials Project: {formula:Zr,spaceGroup:Fm-3m,id:mp-8635} |
| RD_743378076528_000 | computation | Reference Data From Materials Project: {formula:Cs2PtC2,spaceGroup:P-3m1,id:mp-505825} |
| RD_743411768548_000 | computation | Reference Data From Materials Project: {formula:V4O3F5,spaceGroup:Im2m,id:mp-781958} |
| RD_743426379726_000 | computation | Reference Data From Materials Project: {formula:Re2W3C,spaceGroup:P4_132,id:mp-16877} |
| RD_743430656946_000 | computation | Reference Data From Materials Project: {formula:Ag7NO8,spaceGroup:Fm-3m,id:mp-690667} |
| RD_743434079297_000 | computation | Reference Data From Materials Project: {formula:CsAlH24(SO10)2,spaceGroup:Pa3,id:mp-720464} |
| RD_743442388650_000 | computation | Reference Data From Materials Project: {formula:Zr6NiCl15,spaceGroup:Im-3m,id:mp-653981} |
| RD_743466547052_000 | computation | Reference Data From Materials Project: {formula:Na2H6PtO6,spaceGroup:P-3,id:mp-632760} |
| RD_743509810680_000 | computation | Reference Data From Materials Project: {formula:Cs2Al2P2O9,spaceGroup:P-1,id:mp-560387} |
| RD_743518089086_000 | computation | Reference Data From Materials Project: {formula:YbS2,spaceGroup:Fd-3m,id:mp-16479} |
| RD_743525273279_000 | computation | Reference Data From Materials Project: {formula:Si2H2O5,spaceGroup:Cc,id:mp-626083} |
| RD_743555076733_000 | computation | Reference Data From Materials Project: {formula:Li4VCr(TeO6)2,spaceGroup:P1,id:mp-771088} |
| RD_743556137038_000 | computation | Reference Data From Materials Project: {formula:CdH12C4Br3N,spaceGroup:P6_1,id:mp-567467} |
| RD_743569929105_000 | computation | Reference Data From Materials Project: {formula:LiIr3,spaceGroup:Im2m,id:mp-30738} |
| RD_743569992703_000 | computation | Reference Data From Materials Project: {formula:Ca9LaTi9MnO30,spaceGroup:Pm,id:mp-694954} |
| RD_743586017987_000 | computation | Reference Data From Materials Project: {formula:NaCaAu2,spaceGroup:Fm-3m,id:mp-865082} |
| RD_743594607371_000 | computation | Reference Data From Materials Project: {formula:V2Zn2O7,spaceGroup:C2/c,id:mp-19707} |
| RD_743615050392_000 | computation | Reference Data From Materials Project: {formula:Ho2Ni(B2O5)2,spaceGroup:P2_1/c,id:mp-19642} |
| RD_743615688806_000 | computation | Reference Data From Materials Project: {formula:MnB4O7,spaceGroup:Pbca,id:mp-19539} |
| RD_743627517446_000 | computation | Reference Data From Materials Project: {formula:Be2Cr,spaceGroup:P6_3/mmc,id:mp-30438} |
| RD_743635697663_000 | computation | Reference Data From Materials Project: {formula:NiBi,spaceGroup:P6_3/mmc,id:mp-22861} |
| RD_743642311844_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5VO12,spaceGroup:P-1,id:mp-765247} |
| RD_743669501083_000 | computation | Reference Data From Materials Project: {formula:NdBr3,spaceGroup:Cmcm,id:mp-27975} |
| RD_743679381635_000 | computation | Reference Data From Materials Project: {formula:BaZr(PO4)2,spaceGroup:P-3m1,id:mp-560620} |
| RD_743689369011_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2,id:mp-556376} |
| RD_743697126460_000 | computation | Reference Data From Materials Project: {formula:Er2B2Cl2O5,spaceGroup:Pmcb,id:mp-556986} |
| RD_743705132091_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:C2/c,id:mp-761635} |
| RD_743705788010_000 | computation | Reference Data From Materials Project: {formula:Sr3LaI9,spaceGroup:Pc,id:mp-772074} |
| RD_743721506138_000 | computation | Reference Data From Materials Project: {formula:Ti2Ni(PO5)2,spaceGroup:P2_1/c,id:mp-19580} |
| RD_743741812564_000 | computation | Reference Data From Materials Project: {formula:LiReO3,spaceGroup:R3c,id:mp-8189} |
| RD_743760905223_000 | computation | Reference Data From Materials Project: {formula:HgTe(HO)7,spaceGroup:P-1,id:mp-757360} |
| RD_743776252392_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlN2)2,spaceGroup:C2/c,id:mp-570258} |
| RD_743777953140_000 | computation | Reference Data From Materials Project: {formula:Rb2Be4Pt3,spaceGroup:Fmmm,id:mp-795639} |
| RD_743778919872_000 | computation | Reference Data From Materials Project: {formula:Si2H18C7N2,spaceGroup:P2_1/c,id:mp-569078} |
| RD_743801662239_000 | computation | Reference Data From Materials Project: {formula:Yb2TiO5,spaceGroup:Cmcm,id:mp-760698} |
| RD_743820663830_000 | computation | Reference Data From Materials Project: {formula:Na3MnO3,spaceGroup:P-1,id:mp-764563} |
| RD_743831038766_000 | computation | Reference Data From Materials Project: {formula:Tl5Se2I,spaceGroup:I4/mcm,id:mp-23488} |
| RD_743838789486_000 | computation | Reference Data From Materials Project: {formula:H4BrN,spaceGroup:P4/nmm,id:mp-23675} |
| RD_743890777726_000 | computation | Reference Data From Materials Project: {formula:BaPuO3,spaceGroup:Pm-3m,id:mp-7143} |
| RD_743904004538_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5(NiO6)2,spaceGroup:P2_1,id:mp-762798} |
| RD_743960406643_000 | computation | Reference Data From Materials Project: {formula:Y2WO6,spaceGroup:P2_12_12_1,id:mp-510132} |
| RD_743960555795_000 | computation | Reference Data From Materials Project: {formula:PH3O4,spaceGroup:Pc,id:mp-626450} |
| RD_743976088338_000 | computation | Reference Data From Materials Project: {formula:ZrMn2Ag4(MoO4)6,spaceGroup:P2_12_12_1,id:mp-581642} |
| RD_743994310250_000 | computation | Reference Data From Materials Project: {formula:ZrNiSn,spaceGroup:F-43m,id:mp-568470} |
| RD_744039890420_000 | computation | Reference Data From Materials Project: {formula:Mn3GaC,spaceGroup:Pm-3m,id:mp-20164} |
| RD_744068899967_000 | computation | Reference Data From Materials Project: {formula:Sc2Cu3H36(NF)12,spaceGroup:P-1,id:mp-699474} |
| RD_744070823889_000 | computation | Reference Data From Materials Project: {formula:TlGaSe2,spaceGroup:C2/c,id:mp-17254} |
| RD_744083310550_000 | computation | Reference Data From Materials Project: {formula:YbLiF4,spaceGroup:I4_1/a,id:mp-12264} |
| RD_744095242662_000 | computation | Reference Data From Materials Project: {formula:Cr2AgTe4,spaceGroup:Fd-3m,id:mp-20118} |
| RD_744115238966_000 | computation | Reference Data From Materials Project: {formula:RuCl3,spaceGroup:P6_3/mcm,id:mp-22850} |
| RD_744133279510_000 | computation | Reference Data From Materials Project: {formula:V2(OF)3,spaceGroup:P2,id:mp-764840} |
| RD_744143066648_000 | computation | Reference Data From Materials Project: {formula:CoBiO3,spaceGroup:P4mm,id:mp-557739} |
| RD_744152498604_000 | computation | Reference Data From Materials Project: {formula:SrLiP,spaceGroup:P-6m2,id:mp-10614} |
| RD_744203873187_000 | computation | Reference Data From Materials Project: {formula:MnCu(PO4)2,spaceGroup:P2_1/m,id:mp-775025} |
| RD_744220297332_000 | computation | Reference Data From Materials Project: {formula:Na3CaAl3Si3CO15,spaceGroup:P6_3,id:mp-705635} |
| RD_744242041534_000 | computation | Reference Data From Materials Project: {formula:CoSb,spaceGroup:P6_3/mmc,id:mp-2644} |
| RD_744244262323_000 | computation | Reference Data From Materials Project: {formula:Ba2La3Ti2Cr3O15,spaceGroup:Cmmm,id:mp-705476} |
| RD_744270642449_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fd-3m,id:mp-561090} |
| RD_744280214434_000 | computation | Reference Data From Materials Project: {formula:Mn4(PO4)3,spaceGroup:Cc,id:mp-585388} |
| RD_744284289099_000 | computation | Reference Data From Materials Project: {formula:H4C(N2O)2,spaceGroup:P-1,id:mp-707535} |
| RD_744297220925_000 | computation | Reference Data From Materials Project: {formula:Na3Li3In2F12,spaceGroup:Ia-3d,id:mp-6527} |
| RD_744303119533_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:Pc,id:mp-778735} |
| RD_744303968193_000 | computation | Reference Data From Materials Project: {formula:NaP3H10(NO5)2,spaceGroup:P2_1/c,id:mp-740736} |
| RD_744315613659_000 | computation | Reference Data From Materials Project: {formula:La2SnS3O2,spaceGroup:Pbnm,id:mp-560740} |
| RD_744331468008_000 | computation | Reference Data From Materials Project: {formula:Fe2H4O2F5,spaceGroup:Ibmm,id:mp-762039} |
| RD_744342310587_000 | computation | Reference Data From Materials Project: {formula:Li6CuF8,spaceGroup:Fm-3m,id:mp-753139} |
| RD_744371005710_000 | computation | Bi in AFLOW crystal prototype A_mC4_12_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_744375964857_000 | computation | Reference Data From Materials Project: {formula:Dy5Mg24,spaceGroup:I-43m,id:mp-672670} |
| RD_744413102798_000 | computation | Reference Data From Materials Project: {formula:NaDyTl2,spaceGroup:Fm-3m,id:mp-865114} |
| RD_744433224133_000 | computation | Reference Data From Materials Project: {formula:ZnCl2,spaceGroup:I-42d,id:mp-22909} |
| RD_744445998824_000 | computation | Reference Data From Materials Project: {formula:Ag2F,spaceGroup:P-3m1,id:mp-1391} |
| RD_744448517741_000 | computation | Reference Data From Materials Project: {formula:K4Ti3Co(PO4)6,spaceGroup:P2_1,id:mp-706228} |
| RD_744476843318_000 | computation | Reference Data From Materials Project: {formula:LiIn2Ir,spaceGroup:Fm-3m,id:mp-31208} |
| RD_744506970118_000 | computation | Reference Data From Materials Project: {formula:Mg2PdAu,spaceGroup:Fm-3m,id:mp-864972} |
| RD_744520369864_000 | computation | Reference Data From Materials Project: {formula:V3Ni,spaceGroup:Pm-3n,id:mp-7226} |
| RD_744526408685_000 | computation | Reference Data From Materials Project: {formula:Rb2GeO3,spaceGroup:P2_1/c,id:mp-556051} |
| RD_744536537613_000 | computation | Reference Data From Materials Project: {formula:Nb3Ga2,spaceGroup:P4/mbm,id:mp-11393} |
| RD_744561597885_000 | computation | CdS 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_744567193865_000 | computation | Reference Data From Materials Project: {formula:Li4CoOF5,spaceGroup:C2/m,id:mp-782695} |
| RD_744579075337_000 | computation | Reference Data From Materials Project: {formula:TlNO3,spaceGroup:Pcmn,id:mp-5915} |
| RD_744589135630_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1/c,id:mp-763554} |
| RD_744592038088_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V3(Fe2O9)2,spaceGroup:Pbam,id:mp-771064} |
| RD_744619327407_000 | computation | Reference Data From Materials Project: {formula:Mg2Al2Se5,spaceGroup:P-3m1,id:mp-29624} |
| RD_744634626313_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_330599563349_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_330599563349_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_744638164408_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_515806341317_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_515806341317_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_744651222487_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:Pc,id:mp-31563} |
| RD_744659421412_000 | computation | Reference Data From Materials Project: {formula:Y5Ga3,spaceGroup:P4/ncc,id:mp-672256} |
| RD_744691506673_000 | computation | Reference Data From Materials Project: {formula:HoSnRh,spaceGroup:P-62m,id:mp-11971} |
| RD_744691697321_000 | computation | Reference Data From Materials Project: {formula:Dy3Se4,spaceGroup:I-43d,id:mp-571400} |
| RD_744697387932_000 | computation | Reference Data From Materials Project: {formula:Y2RuRh,spaceGroup:Fm-3m,id:mp-866173} |
| RD_744697938176_000 | computation | Reference Data From Materials Project: {formula:Ho7In(CoGe3)4,spaceGroup:P4/m,id:mp-570940} |
| RD_744739210855_000 | computation | Reference Data From Materials Project: {formula:BiIr3(CO)9,spaceGroup:P-1,id:mp-647708} |
| RD_744744760545_000 | computation | Reference Data From Materials Project: {formula:YbP5,spaceGroup:P2_1,id:mp-571006} |
| RD_744748052464_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:Fmmm,id:mp-704672} |
| RD_744762832330_000 | computation | Reference Data From Materials Project: {formula:Sr(AlTe2)2,spaceGroup:I422,id:mp-37091} |
| RD_744765105699_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Fe(PO4)6,spaceGroup:R3,id:mp-776918} |
| RD_744786122415_000 | computation | Reference Data From Materials Project: {formula:Ag2TeO4,spaceGroup:P-1,id:mp-755598} |
| RD_744789697426_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:I4/mmm,id:mp-685151} |
| RD_744795947192_000 | computation | Reference Data From Materials Project: {formula:Zr,spaceGroup:P6_3/mmc,id:mp-131} |
| RD_744797571198_000 | computation | Reference Data From Materials Project: {formula:Nd(CoB)2,spaceGroup:I4/mmm,id:mp-5553} |
| RD_744800629376_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2B4PO16,spaceGroup:Fd3,id:mp-853193} |
| RD_744821149279_000 | computation | Reference Data From Materials Project: {formula:Fe3Se4,spaceGroup:P-3m1,id:mp-569240} |
| RD_744827984037_000 | computation | Ti in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_744839509633_000 | computation | Reference Data From Materials Project: {formula:LaCu4,spaceGroup:I-4m2,id:mp-30589} |
| RD_744887802828_000 | computation | Reference Data From Materials Project: {formula:Pu3Sn,spaceGroup:Pm-3m,id:mp-580329} |
| RD_744917865660_000 | computation | Reference Data From Materials Project: {formula:Li3CrF6,spaceGroup:P-4n2,id:mp-769881} |
| RD_744923035823_000 | computation | Reference Data From Materials Project: {formula:Ba3FeS5,spaceGroup:Pcmn,id:mp-630328} |
| RD_744924708773_000 | computation | Reference Data From Materials Project: {formula:Er(BC)2,spaceGroup:P4/mbm,id:mp-10856} |
| RD_744937374407_000 | computation | Reference Data From Materials Project: {formula:Na8NiO6,spaceGroup:P6_3cm,id:mp-850444} |
| RD_744941408312_000 | computation | Reference Data From Materials Project: {formula:BaAgP,spaceGroup:P6_3/mmc,id:mp-9899} |
| RD_744942189468_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6/m,id:mp-530546} |
| RD_744943022544_000 | computation | Reference Data From Materials Project: {formula:CuHgSeCl,spaceGroup:Pmcb,id:mp-569687} |
| RD_744948231945_000 | computation | Reference Data From Materials Project: {formula:ZrPb3F10,spaceGroup:Ccmm,id:mp-29232} |
| RD_744954294602_000 | computation | Reference Data From Materials Project: {formula:NaTaO3,spaceGroup:P4/mbm,id:mp-4675} |
| RD_744977909412_000 | computation | Reference Data From Materials Project: {formula:Li4VF8,spaceGroup:P2,id:mp-766941} |
| RD_744985249578_000 | computation | Reference Data From Materials Project: {formula:AlPS4,spaceGroup:P222,id:mp-27462} |
| RD_744991366664_000 | computation | Reference Data From Materials Project: {formula:CaSi2O5,spaceGroup:P-1,id:mp-29755} |
| RD_745013118035_000 | computation | Reference Data From Materials Project: {formula:Zr2(PO4)3,spaceGroup:R-3c,id:mp-774561} |
| RD_745023857059_000 | computation | Reference Data From Materials Project: {formula:Dy2AgIr,spaceGroup:Fm-3m,id:mp-864981} |
| RD_745032019299_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(PO4)3,spaceGroup:P2_1/c,id:mp-540129} |
| RD_745071393573_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co2Sn3O16,spaceGroup:Cm,id:mp-775387} |
| RD_745085203213_000 | computation | Reference Data From Materials Project: {formula:CsBe4Al4(B3O7)4,spaceGroup:P-43m,id:mp-540725} |
| RD_745100490905_000 | computation | Reference Data From Materials Project: {formula:SmZn,spaceGroup:Pm-3m,id:mp-2165} |
| RD_745101083317_000 | computation | Reference Data From Materials Project: {formula:Eu(FeP3)4,spaceGroup:Im3,id:mp-20856} |
| RD_745107135579_000 | computation | Reference Data From Materials Project: {formula:ZrP2O7,spaceGroup:Pa3,id:mp-5024} |
| RD_745131548431_000 | computation | Reference Data From Materials Project: {formula:LiFeS2,spaceGroup:P-3m1,id:mp-756094} |
| RD_745133759942_000 | computation | Reference Data From Materials Project: {formula:La3SbI3,spaceGroup:I4_132,id:mp-29998} |
| RD_745142071917_000 | computation | Reference Data From Materials Project: {formula:Ca2Sn5Pt3,spaceGroup:Pmnb,id:mp-21774} |
| RD_745151090502_000 | computation | Reference Data From Materials Project: {formula:Sc5Si7Pt9,spaceGroup:P-6,id:mp-13573} |
| RD_745154179357_000 | computation | Reference Data From Materials Project: {formula:Hg2SeO5,spaceGroup:P2_1/c,id:mp-30123} |
| RD_745163616570_000 | computation | Reference Data From Materials Project: {formula:Ba3ZnIr2O9,spaceGroup:P6_3/mmc,id:mp-542939} |
| RD_745169231247_000 | computation | Reference Data From Materials Project: {formula:NaV3O6,spaceGroup:C2,id:mp-765533} |
| RD_745210437135_000 | computation | Reference Data From Materials Project: {formula:La4(B2O5)3,spaceGroup:C2/c,id:mp-772771} |
| RD_745220823559_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_582726813192_000 and ClusterEnergyAndForces_4atom_Si__TE_582726813192_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_745241611126_000 | computation | Reference Data From Materials Project: {formula:BSe2Cl,spaceGroup:Fm-3m,id:mp-631529} |
| RD_745244304593_000 | computation | Reference Data From Materials Project: {formula:LiFeCuS2,spaceGroup:P3m1,id:mp-755288} |
| RD_745256417660_000 | computation | Reference Data From Materials Project: {formula:InPt3,spaceGroup:Pm-3m,id:mp-20516} |
| RD_745258705843_000 | computation | Reference Data From Materials Project: {formula:TaTlO3,spaceGroup:Pm-3m,id:mp-861873} |
| RD_745272021258_000 | computation | Reference Data From Materials Project: {formula:MgTe,spaceGroup:P6_3mc,id:mp-1039} |
| RD_745283744980_000 | computation | Reference Data From Materials Project: {formula:VSbRu,spaceGroup:F-43m,id:mp-31455} |
| RD_745289137105_000 | computation | Reference Data From Materials Project: {formula:LiVP2(HO4)2,spaceGroup:Cc,id:mp-853203} |
| RD_745303540975_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg(SeO3)2,spaceGroup:Pbca,id:mp-558763} |
| RD_745305946253_000 | computation | Reference Data From Materials Project: {formula:Fe2(MoO4)3,spaceGroup:P2_1,id:mp-704851} |
| RD_745310939543_000 | computation | Reference Data From Materials Project: {formula:Na2MgAlF7,spaceGroup:Imcm,id:mp-6319} |
| RD_745314950015_000 | computation | Reference Data From Materials Project: {formula:Li5Ni5(SnO6)2,spaceGroup:C2,id:mp-773441} |
| RD_745321486003_000 | computation | Reference Data From Materials Project: {formula:La3HfSb5,spaceGroup:P6_3/mcm,id:mp-9436} |
| RD_745338440684_000 | computation | Reference Data From Materials Project: {formula:BaCaGaF7,spaceGroup:P2/c,id:mp-8416} |
| RD_745343463240_000 | computation | Reference Data From Materials Project: {formula:InTeBr,spaceGroup:P2_1/c,id:mp-29236} |
| RD_745343678880_000 | computation | Reference Data From Materials Project: {formula:Dy3TaO7,spaceGroup:Pc,id:mp-674513} |
| RD_745357114423_000 | computation | Reference Data From Materials Project: {formula:K5ThF9,spaceGroup:Ccm2_1,id:mp-27390} |
| RD_745387517581_000 | computation | Reference Data From Materials Project: {formula:Pb(NO3)2,spaceGroup:Pa3,id:mp-20820} |
| RD_745403157264_000 | computation | Reference Data From Materials Project: {formula:Cr5Si3,spaceGroup:I4/mcm,id:mp-7506} |
| RD_745409721135_000 | computation | Reference Data From Materials Project: {formula:EuTl2Cd,spaceGroup:Fm-3m,id:mp-861902} |
| RD_745415394592_000 | computation | Reference Data From Materials Project: {formula:Sm2GeRh3,spaceGroup:R-3m,id:mp-31402} |
| RD_745445426409_000 | computation | Reference Data From Materials Project: {formula:LiCd2Ag,spaceGroup:Fm-3m,id:mp-867204} |
| RD_745446394916_000 | computation | Reference Data From Materials Project: {formula:Li2SbAu,spaceGroup:F-43m,id:mp-30404} |
| RD_745471635352_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P-1,id:mp-780039} |
| RD_745484700822_000 | computation | Reference Data From Materials Project: {formula:LiCu3F10,spaceGroup:Cc,id:mp-759131} |
| RD_745520687952_000 | computation | Reference Data From Materials Project: {formula:NaSr3IrO6,spaceGroup:R-3c,id:mp-6662} |
| RD_745520763561_000 | computation | Reference Data From Materials Project: {formula:La2Nb2N2O5,spaceGroup:C2,id:mp-775911} |
| RD_745521369502_000 | computation | Reference Data From Materials Project: {formula:Li24Mn11CrO36,spaceGroup:C2,id:mp-770622} |
| RD_745522721646_000 | computation | Reference Data From Materials Project: {formula:CsUP3O11,spaceGroup:P2_1/c,id:mp-572741} |
| RD_745524409203_000 | computation | Reference Data From Materials Project: {formula:AuSCl7,spaceGroup:P2_1/c,id:mp-556587} |
| RD_745530177843_000 | computation | Reference Data From Materials Project: {formula:Hg4I7,spaceGroup:P-4m2,id:mp-568838} |
| RD_745530659811_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2/m,id:mp-850447} |
| RD_745540087226_000 | computation | Reference Data From Materials Project: {formula:ErCuTe2BrO6,spaceGroup:P2_1/c,id:mp-559895} |
| RD_745547877952_000 | computation | Reference Data From Materials Project: {formula:HoAl2,spaceGroup:Fd-3m,id:mp-391} |
| RD_745575321477_000 | computation | Reference Data From Materials Project: {formula:Eu(ReO4)2,spaceGroup:P-3,id:mp-754760} |
| RD_745578845328_000 | computation | Reference Data From Materials Project: {formula:CeAl,spaceGroup:Pm-3m,id:mp-10879} |
| RD_745581758198_000 | computation | Reference Data From Materials Project: {formula:Ba2Mn2Bi2O,spaceGroup:P6_3/mmc,id:mp-566276} |
| RD_745587454610_000 | computation | Reference Data From Materials Project: {formula:RbPbF3,spaceGroup:Cc,id:mp-674508} |
| RD_745589492063_000 | computation | Reference Data From Materials Project: {formula:Y2TlAg,spaceGroup:Fm-3m,id:mp-865654} |
| RD_745595873679_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_351728626224_000 and ClusterEnergyAndForces_7atom_Si__TE_351728626224_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_745606735082_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(CO3)2,spaceGroup:P1,id:mp-767311} |
| RD_745610073690_000 | computation | Reference Data From Materials Project: {formula:Er2FeSi2,spaceGroup:C2/m,id:mp-31095} |
| RD_745711092661_000 | computation | Reference Data From Materials Project: {formula:K2AsAuS4,spaceGroup:P2_1/m,id:mp-9511} |
| RD_745738613589_000 | computation | Reference Data From Materials Project: {formula:TaFe2,spaceGroup:P6_3/mmc,id:mp-568077} |
| RD_745775145800_000 | computation | Reference Data From Materials Project: {formula:Mo2P2O11,spaceGroup:P2_1/m,id:mp-540142} |
| RD_745777312628_000 | computation | Reference Data From Materials Project: {formula:TiBeCo2,spaceGroup:Fm-3m,id:mp-866152} |
| RD_745781036266_000 | computation | Reference Data From Materials Project: {formula:UGa3Pd2,spaceGroup:P6/mmm,id:mp-20899} |
| RD_745786155489_000 | computation | Reference Data From Materials Project: {formula:Li2V2SiGeO10,spaceGroup:C222,id:mp-765775} |
| RD_745798349250_000 | computation | Reference Data From Materials Project: {formula:Tl2Hg2PdCl8,spaceGroup:C2/m,id:mp-569675} |
| RD_745814658395_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_d. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_745815442158_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Pbcm,id:mp-541907} |
| RD_745824911580_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:P2_1/c,id:mp-757974} |
| RD_745837445492_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P-1,id:mp-32378} |
| RD_745850223025_000 | computation | Reference Data From Materials Project: {formula:VZn2HO5,spaceGroup:Pnma,id:mp-743860} |
| RD_745852807452_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:P3_121,id:mp-761333} |
| RD_745890923904_000 | computation | Reference Data From Materials Project: {formula:K4CdAs2,spaceGroup:R-3m,id:mp-29585} |
| RD_745892953682_000 | computation | Reference Data From Materials Project: {formula:Sm(CuO2)2,spaceGroup:I4_1/a,id:mp-9417} |
| RD_745899131742_000 | computation | Reference Data From Materials Project: {formula:Sr4TiP4,spaceGroup:P-43n,id:mp-15500} |
| RD_745934115204_000 | computation | Reference Data From Materials Project: {formula:Sb8Br2O11,spaceGroup:P-1,id:mp-558592} |
| RD_745934993956_000 | computation | Reference Data From Materials Project: {formula:YGaO3,spaceGroup:P6_3cm,id:mp-17853} |
| RD_745941723241_000 | computation | Reference Data From Materials Project: {formula:LiI,spaceGroup:P6_3/mmc,id:mp-568273} |
| RD_745948898216_000 | computation | Reference Data From Materials Project: {formula:LiMnSi3O8,spaceGroup:P-1,id:mp-761967} |
| RD_745963389814_000 | computation | Reference Data From Materials Project: {formula:Ba3SrTa2O9,spaceGroup:P6_3/mmc,id:mp-540795} |
| RD_745972055698_000 | computation | Reference Data From Materials Project: {formula:Li2(FeO2)5,spaceGroup:P-1,id:mp-762529} |
| RD_746001597200_000 | computation | Ca in AFLOW crystal prototype A_oF4_69_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_746002368137_000 | computation | Reference Data From Materials Project: {formula:Cu3(P2O7)2,spaceGroup:P2_1/c,id:mp-673105} |
| RD_746006381708_000 | computation | Reference Data From Materials Project: {formula:Ga2Fe2S5,spaceGroup:P6_3/mmc,id:mp-616672} |
| RD_746008160592_000 | computation | Reference Data From Materials Project: {formula:SrTa2Mn,spaceGroup:Fm-3m,id:mp-631358} |
| RD_746014313091_000 | computation | Reference Data From Materials Project: {formula:ZnH12C6S2(N5O)2,spaceGroup:C2/c,id:mp-734836} |
| RD_746021951783_000 | computation | Reference Data From Materials Project: {formula:Dy2Tc2O7,spaceGroup:Fd-3m,id:mp-558960} |
| RD_746058623683_000 | computation | Reference Data From Materials Project: {formula:FeP2O7,spaceGroup:C2/c,id:mp-540177} |
| RD_746060470239_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-765083} |
| RD_746089979960_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3P9O28,spaceGroup:P-1,id:mp-763668} |
| RD_746099887778_000 | computation | Reference Data From Materials Project: {formula:BaYI5,spaceGroup:P2_1,id:mp-768786} |
| RD_746108143487_000 | computation | Reference Data From Materials Project: {formula:UAlRh,spaceGroup:P-62m,id:mp-5015} |
| RD_746139879411_000 | computation | Reference Data From Materials Project: {formula:LuHfRu2,spaceGroup:Fm-3m,id:mp-865846} |
| RD_746151445970_000 | computation | Reference Data From Materials Project: {formula:AgMo2P3O13,spaceGroup:P2_1/c,id:mp-19550} |
| RD_746162852989_000 | computation | Ru in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_746165239460_000 | computation | Reference Data From Materials Project: {formula:PuH3,spaceGroup:P6_3/mmc,id:mp-23679} |
| RD_746166185289_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:Fm-3m,id:mp-22919} |
| RD_746167073734_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:Cc,id:mp-779300} |
| RD_746175969755_000 | computation | Reference Data From Materials Project: {formula:TaVO4,spaceGroup:I4_1md,id:mp-772246} |
| RD_746202747780_000 | computation | Reference Data From Materials Project: {formula:TlCuF3,spaceGroup:Pm-3m,id:mp-554973} |
| RD_746210045763_000 | computation | Reference Data From Materials Project: {formula:TbBPd3,spaceGroup:Pm-3m,id:mp-3022} |
| RD_746220641790_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2CoO6,spaceGroup:C2/m,id:mp-766809} |
| RD_746227298479_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-557346} |
| RD_746230383754_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:Pb2_1a,id:mp-763641} |
| RD_746249641457_000 | computation | Reference Data From Materials Project: {formula:Li9V6(P8O29)2,spaceGroup:P1,id:mp-850770} |
| RD_746258538268_000 | computation | OSi in AFLOW crystal prototype A2B_mC24_15_aef_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_746357017392_000 | computation | Reference Data From Materials Project: {formula:Ti7Fe13O30,spaceGroup:P1,id:mp-705803} |
| RD_746358485160_000 | computation | Reference Data From Materials Project: {formula:Pr3Sb4Au3,spaceGroup:I-43d,id:mp-861503} |
| RD_746377306169_000 | computation | Reference Data From Materials Project: {formula:Ca(AsPd)2,spaceGroup:I4/mmm,id:mp-5166} |
| RD_746385374801_000 | computation | Reference Data From Materials Project: {formula:Na3VO3,spaceGroup:P2_1/c,id:mp-775570} |
| RD_746387532030_000 | computation | Reference Data From Materials Project: {formula:Ba(AlS2)2,spaceGroup:Pa3,id:mp-14246} |
| RD_746404142924_000 | computation | Reference Data From Materials Project: {formula:LiCu2F6,spaceGroup:C2/c,id:mp-753089} |
| RD_746410105555_000 | computation | Reference Data From Materials Project: {formula:Sn2Ir,spaceGroup:Fm-3m,id:mp-2083} |
| RD_746431870843_000 | computation | Reference Data From Materials Project: {formula:Hg2TeO5,spaceGroup:Pbn2_1,id:mp-5363} |
| RD_746434029657_000 | computation | Reference Data From Materials Project: {formula:SrOsO3,spaceGroup:Pm-3m,id:mp-867195} |
| RD_746440337394_000 | computation | Reference Data From Materials Project: {formula:Dy3Se3N,spaceGroup:Pmnb,id:mp-567391} |
| RD_746441122493_000 | computation | Reference Data From Materials Project: {formula:TaAlO4,spaceGroup:I4_1md,id:mp-760396} |
| RD_746441634762_000 | computation | Reference Data From Materials Project: {formula:MnAsRu,spaceGroup:P-62m,id:mp-10049} |
| RD_746444380450_000 | computation | Reference Data From Materials Project: {formula:Ti2Sn(PO4)3,spaceGroup:R-3c,id:mp-773911} |
| RD_746459439634_000 | computation | Reference Data From Materials Project: {formula:H8PtO6,spaceGroup:P1,id:mp-625112} |
| RD_746459949411_000 | computation | Reference Data From Materials Project: {formula:Cs2PuCl6,spaceGroup:P-3m1,id:mp-571448} |
| RD_746460490334_000 | computation | Reference Data From Materials Project: {formula:ZnF2,spaceGroup:Pcnb,id:mp-7709} |
| RD_746471515021_000 | computation | Reference Data From Materials Project: {formula:GdCdPd2,spaceGroup:Fm-3m,id:mp-866034} |
| RD_746472221539_000 | computation | Reference Data From Materials Project: {formula:Ca2CoWO6,spaceGroup:P2_1/c,id:mp-19161} |
| RD_746479954663_000 | computation | Reference Data From Materials Project: {formula:ZrP2O7,spaceGroup:Pmnn,id:mp-557754} |
| RD_746489651464_000 | computation | Reference Data From Materials Project: {formula:NaCu3O4,spaceGroup:Pm-3n,id:mp-756009} |
| RD_746497086675_000 | computation | Reference Data From Materials Project: {formula:CdH2(CO2)2,spaceGroup:C2/c,id:mp-644265} |
| RD_746510198889_000 | computation | Reference Data From Materials Project: {formula:Ca4P2O,spaceGroup:I4/mmm,id:mp-5380} |
| RD_746518273069_000 | computation | FeO in AFLOW crystal prototype A2B3_hR10_167_c_e (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_746536396773_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_746540034161_000 | computation | Reference Data From Materials Project: {formula:Ba3(BrO)2,spaceGroup:Pnma,id:mp-771161} |
| RD_746543231847_000 | computation | Reference Data From Materials Project: {formula:U2Mn3Si5,spaceGroup:P4/mnc,id:mp-21531} |
| RD_746547704031_000 | computation | Reference Data From Materials Project: {formula:LiFe5O8,spaceGroup:P4_332,id:mp-31768} |
| RD_746549858672_000 | computation | Reference Data From Materials Project: {formula:Na5GaO4,spaceGroup:Pcab,id:mp-7656} |
| RD_746557329144_000 | computation | Reference Data From Materials Project: {formula:La2Ti3O9,spaceGroup:I23,id:mp-754191} |
| RD_746563945791_000 | computation | Reference Data From Materials Project: {formula:CaSiPt,spaceGroup:P2_13,id:mp-4478} |
| RD_746568550124_000 | computation | Reference Data From Materials Project: {formula:YHO2,spaceGroup:P6_3/mmc,id:mp-768231} |
| RD_746572706625_000 | computation | Reference Data From Materials Project: {formula:BH11AuC4IN2,spaceGroup:P-1,id:mp-698289} |
| RD_746574737601_000 | computation | Reference Data From Materials Project: {formula:CaMn3O6,spaceGroup:P2_1/c,id:mp-566229} |
| RD_746577737807_000 | computation | Reference Data From Materials Project: {formula:PmAlAu2,spaceGroup:Fm-3m,id:mp-862836} |
| RD_746584029134_000 | computation | Reference Data From Materials Project: {formula:MoBr3,spaceGroup:Pmnm,id:mp-23312} |
| RD_746634750059_000 | computation | Reference Data From Materials Project: {formula:Ba3Nb6(Si2O13)2,spaceGroup:P-62m,id:mp-6101} |
| RD_746644174750_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_746645127557_000 | computation | Pb 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_746671068621_000 | computation | Reference Data From Materials Project: {formula:RbGa2P5O16,spaceGroup:Pc,id:mp-558390} |
| RD_746676927536_000 | computation | Reference Data From Materials Project: {formula:K3Na(RuO4)2,spaceGroup:P-3m1,id:mp-12047} |
| RD_746702934490_000 | computation | NU in AFLOW crystal prototype A3B2_hP5_164_ad_d (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_746707674715_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:C2,id:mp-764106} |
| RD_746729804845_000 | computation | Reference Data From Materials Project: {formula:AlCuCl4,spaceGroup:P-42c,id:mp-28020} |
| RD_746750914249_000 | computation | Reference Data From Materials Project: {formula:TmBr3,spaceGroup:P6_3/mmc,id:mp-865301} |
| RD_746751646119_000 | computation | Reference Data From Materials Project: {formula:SbBr5F6,spaceGroup:C2/c,id:mp-541259} |
| RD_746756841441_000 | computation | Reference Data From Materials Project: {formula:KH,spaceGroup:Fm-3m,id:mp-24084} |
| RD_746774478858_000 | computation | Reference Data From Materials Project: {formula:Mn3(Ni10P3)2,spaceGroup:Fm-3m,id:mp-21642} |
| RD_746793367851_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:C2mm,id:mp-632475} |
| RD_746796164659_000 | computation | Reference Data From Materials Project: {formula:Mn7FeCl3O10,spaceGroup:Fm-3m,id:mp-653429} |
| RD_746804083061_000 | computation | Reference Data From Materials Project: {formula:Li6Mn2OF11,spaceGroup:P1,id:mp-767178} |
| RD_746813895641_000 | computation | Reference Data From Materials Project: {formula:Pm2LiRu,spaceGroup:Fm-3m,id:mp-863675} |
| RD_746819796382_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2As2Ru2O17,spaceGroup:P6_3/mmc,id:mp-554687} |
| RD_746835792125_000 | computation | Reference Data From Materials Project: {formula:RbGeCl3,spaceGroup:P2_1/m,id:mp-27369} |
| RD_746842028950_000 | computation | Reference Data From Materials Project: {formula:ZrBr3,spaceGroup:P6_3/mcm,id:mp-23247} |
| RD_746850962424_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:Fm-3m,id:mp-765966} |
| RD_746851404642_000 | computation | Reference Data From Materials Project: {formula:Sr5Nd5Cu(NiO5)4,spaceGroup:P1,id:mp-743818} |
| RD_746862222655_000 | computation | Reference Data From Materials Project: {formula:La(FeSb3)4,spaceGroup:Im3,id:mp-30073} |
| RD_746867592656_000 | computation | Reference Data From Materials Project: {formula:Cr2OF2,spaceGroup:Fddd,id:mp-766796} |
| RD_746877297301_000 | computation | Reference Data From Materials Project: {formula:Ni5Te(PO4)6,spaceGroup:R3,id:mp-850365} |
| RD_746882773094_000 | computation | Reference Data From Materials Project: {formula:LuAl,spaceGroup:Pmca,id:mp-16507} |
| RD_746884189284_000 | computation | Reference Data From Materials Project: {formula:CsMgF3,spaceGroup:Pm-3m,id:mp-8401} |
| RD_746885999782_000 | computation | Reference Data From Materials Project: {formula:LiTi8O16,spaceGroup:Cmc2_1,id:mp-760093} |
| RD_746902668196_000 | computation | Reference Data From Materials Project: {formula:CsCdCl3,spaceGroup:P6_3/mmc,id:mp-619015} |
| RD_746931570685_000 | computation | Reference Data From Materials Project: {formula:AgBO3,spaceGroup:R-3c,id:mp-780275} |
| RD_746949118812_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:R3,id:mp-762794} |
| RD_746949258998_000 | computation | Reference Data From Materials Project: {formula:Rb3InO3,spaceGroup:C2/m,id:mp-755643} |
| RD_746960264856_000 | computation | Reference Data From Materials Project: {formula:Mn(SO4)2,spaceGroup:R3,id:mp-773972} |
| RD_746963561993_000 | computation | Reference Data From Materials Project: {formula:Na3OsO5,spaceGroup:P3_121,id:mp-555476} |
| RD_746966482537_000 | computation | Reference Data From Materials Project: {formula:HoTa7O19,spaceGroup:P-6c2,id:mp-850779} |
| RD_746974940537_000 | computation | Reference Data From Materials Project: {formula:Li2Mn2Si2O7,spaceGroup:P2_1/c,id:mp-772591} |
| RD_746991329717_000 | computation | MoS in AFLOW crystal prototype AB2_hR3_166_a_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_747023266858_000 | computation | Reference Data From Materials Project: {formula:La12C6I17,spaceGroup:C2/c,id:mp-571323} |
| RD_747024716740_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570695} |
| RD_747027937181_000 | computation | Reference Data From Materials Project: {formula:CdInPd2,spaceGroup:Fm-3m,id:mp-862374} |
| RD_747031332097_000 | computation | Reference Data From Materials Project: {formula:Li4(NiO2)7,spaceGroup:P-1,id:mp-775402} |
| RD_747034837732_000 | computation | Reference Data From Materials Project: {formula:CeIn3,spaceGroup:Pm-3m,id:mp-20369} |
| RD_747060800609_000 | computation | Reference Data From Materials Project: {formula:ScAs,spaceGroup:Pm-3m,id:mp-12982} |
| RD_747064165191_000 | computation | Reference Data From Materials Project: {formula:Ba2HoReO6,spaceGroup:Fm-3m,id:mp-13933} |
| RD_747072468543_000 | computation | Reference Data From Materials Project: {formula:S3(NO)2,spaceGroup:C2/c,id:mp-3496} |
| RD_747089728277_000 | computation | Reference Data From Materials Project: {formula:Ca3(AlAs2)2,spaceGroup:C2/c,id:mp-28304} |
| RD_747096153074_000 | computation | Reference Data From Materials Project: {formula:Sc2FeS4,spaceGroup:Fd-3m,id:mp-20499} |
| RD_747096463109_000 | computation | CPd 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_747103795232_000 | computation | Reference Data From Materials Project: {formula:Mg(GaO2)2,spaceGroup:Fd-3m,id:mp-4590} |
| RD_747119244209_000 | computation | Reference Data From Materials Project: {formula:CuHgO2,spaceGroup:C2/m,id:mp-772856} |
| RD_747125598206_000 | computation | Reference Data From Materials Project: {formula:Cr2H24(IN3)3,spaceGroup:P6_3/mmc,id:mp-720712} |
| RD_747153429471_000 | computation | Reference Data From Materials Project: {formula:Na2CoO3,spaceGroup:Fddd,id:mp-773768} |
| RD_747189843726_000 | computation | CSi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_747191895617_000 | computation | Reference Data From Materials Project: {formula:Sr2LiSi3,spaceGroup:Fddd,id:mp-15551} |
| RD_747200544935_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764542} |
| RD_747208290445_000 | computation | MgO in AFLOW crystal prototype AB_mC48_8_12a_12a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_747211752656_000 | computation | Reference Data From Materials Project: {formula:Tm,spaceGroup:Im-3m,id:mp-10661} |
| RD_747212831342_000 | computation | Reference Data From Materials Project: {formula:Na5MnHO4,spaceGroup:Pnma,id:mp-763811} |
| RD_747219946170_000 | computation | Reference Data From Materials Project: {formula:LaH16C2N11O17,spaceGroup:C2/c,id:mp-707323} |
| RD_747234825148_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_747236811034_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-560920} |
| RD_747243901415_000 | computation | Reference Data From Materials Project: {formula:Ce2S3,spaceGroup:I-42d,id:mp-32629} |
| RD_747250032276_000 | computation | Reference Data From Materials Project: {formula:NaGa4,spaceGroup:I4/mmm,id:mp-454} |
| RD_747262634872_000 | computation | Reference Data From Materials Project: {formula:TiSb,spaceGroup:P6_3/mmc,id:mp-2187} |
| RD_747271364561_000 | computation | Reference Data From Materials Project: {formula:CoSb(CO)3,spaceGroup:I4_1/amd,id:mp-648390} |
| RD_747272122136_000 | computation | Reference Data From Materials Project: {formula:Yb2FeS4,spaceGroup:P1,id:mp-676750} |
| RD_747276433064_000 | computation | Reference Data From Materials Project: {formula:Yb2FeS4,spaceGroup:Fd-3m,id:mp-5643} |
| RD_747277274986_000 | computation | Reference Data From Materials Project: {formula:BaCr(Si2O5)2,spaceGroup:P4/ncc,id:mp-19518} |
| RD_747306864674_000 | computation | Reference Data From Materials Project: {formula:Na2FeO4,spaceGroup:P-1,id:mp-849685} |
| RD_747334702058_000 | computation | Reference Data From Materials Project: {formula:CsBiS2,spaceGroup:P2_1/c,id:mp-541378} |
| RD_747340543961_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P2_1/c,id:mp-756202} |
| RD_747350429386_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(CoO4)2,spaceGroup:P-1,id:mp-779153} |
| RD_747358911877_000 | computation | Reference Data From Materials Project: {formula:HoPaO4,spaceGroup:I4_1/amd,id:mp-675893} |
| RD_747360334124_000 | computation | Reference Data From Materials Project: {formula:La5(BN3)2,spaceGroup:C2/m,id:mp-570499} |
| RD_747372823647_000 | computation | Reference Data From Materials Project: {formula:K2ThF6,spaceGroup:C2/c,id:mp-675562} |
| RD_747377506381_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:P2_1,id:mp-777325} |
| RD_747385219283_000 | computation | U 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_747385290195_000 | computation | Reference Data From Materials Project: {formula:ZnTeO3,spaceGroup:Pcab,id:mp-16819} |
| RD_747387746854_000 | computation | Reference Data From Materials Project: {formula:ThAg2,spaceGroup:P6/mmm,id:mp-309} |
| RD_747388704331_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn4S11,spaceGroup:P-1,id:mp-866622} |
| RD_747407234884_000 | computation | Reference Data From Materials Project: {formula:ScGeAu,spaceGroup:F-43m,id:mp-961697} |
| RD_747415768087_000 | computation | MoSe in AFLOW crystal prototype AB2_hR3_160_a_2a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_747423422161_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:P6_3/mmc,id:mp-132} |
| RD_747439192318_000 | computation | Reference Data From Materials Project: {formula:LaAl3,spaceGroup:P6_3/mmc,id:mp-959} |
| RD_747444037103_000 | computation | Reference Data From Materials Project: {formula:Na9Cu2O7,spaceGroup:Pca2_1,id:mp-779478} |
| RD_747445386997_000 | computation | Reference Data From Materials Project: {formula:Ge(Bi3O5)4,spaceGroup:I23,id:mp-23352} |
| RD_747463283380_000 | computation | Reference Data From Materials Project: {formula:Gd2WO6,spaceGroup:P2_12_12_1,id:mp-565757} |
| RD_747471710459_000 | computation | Reference Data From Materials Project: {formula:NaNbS2,spaceGroup:P6_3/mmc,id:mp-7937} |
| RD_747475971343_000 | computation | Reference Data From Materials Project: {formula:NaGeAu3,spaceGroup:Pa3,id:mp-13674} |
| RD_747492647184_000 | computation | Reference Data From Materials Project: {formula:YbInAu2,spaceGroup:Fm-3m,id:mp-568537} |
| RD_747499062374_000 | computation | Rb in AFLOW crystal prototype A_tI4_141_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_747503347323_000 | computation | CdTe in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_747525674986_000 | computation | Reference Data From Materials Project: {formula:Yb(SiOs)2,spaceGroup:I4/mmm,id:mp-567093} |
| RD_747535158126_000 | computation | Reference Data From Materials Project: {formula:Pr2Co7B3,spaceGroup:P6/mmm,id:mp-3867} |
| RD_747536330014_000 | computation | Reference Data From Materials Project: {formula:VIr,spaceGroup:Cmmm,id:mp-569250} |
| RD_747568819798_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Nb3Co3O16,spaceGroup:Cm,id:mp-767657} |
| RD_747573596735_000 | computation | Reference Data From Materials Project: {formula:SrAgSb,spaceGroup:P6_3/mmc,id:mp-11217} |
| RD_747580442426_000 | computation | Reference Data From Materials Project: {formula:ScTaOs2,spaceGroup:Fm-3m,id:mp-862699} |
| RD_747593223031_000 | computation | Reference Data From Materials Project: {formula:Mn5O5F,spaceGroup:P3m1,id:mp-767352} |
| RD_747602430194_000 | computation | Reference Data From Materials Project: {formula:ThC,spaceGroup:Fm-3m,id:mp-1164} |
| RD_747605753746_000 | computation | Reference Data From Materials Project: {formula:BH6N,spaceGroup:P1,id:mp-675418} |
| RD_747619051385_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764993} |
| RD_747631055990_000 | computation | Reference Data From Materials Project: {formula:Ba(CuP2)2,spaceGroup:Fddd,id:mp-568474} |
| RD_747636392051_000 | computation | Reference Data From Materials Project: {formula:U(Al5Fe)2,spaceGroup:Ccmm,id:mp-20548} |
| RD_747644589987_000 | computation | CdSe 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_747663530651_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Cmme,id:mp-568286} |
| RD_747685686663_000 | computation | Reference Data From Materials Project: {formula:La3Si2ClO8,spaceGroup:C2/c,id:mp-558985} |
| RD_747702816377_000 | computation | Reference Data From Materials Project: {formula:Li2SnP2O7,spaceGroup:P2_1/c,id:mp-758115} |
| RD_747703408278_000 | computation | Reference Data From Materials Project: {formula:UTl2Cr2O10,spaceGroup:Pca2_1,id:mp-641100} |
| RD_747720681357_000 | computation | Reference Data From Materials Project: {formula:BaMnO3,spaceGroup:P6_3/mmc,id:mp-35078} |
| RD_747723160663_000 | computation | Reference Data From Materials Project: {formula:MnF3,spaceGroup:P321,id:mp-766789} |
| RD_747729016225_000 | computation | Reference Data From Materials Project: {formula:TaHg2F6,spaceGroup:C2/c,id:mp-675545} |
| RD_747736676698_000 | computation | Reference Data From Materials Project: {formula:Li24Ti11CrO36,spaceGroup:C2,id:mp-778889} |
| RD_747754483487_000 | computation | Reference Data From Materials Project: {formula:Tb2WO6,spaceGroup:P2_12_12_1,id:mp-771443} |
| RD_747767755515_000 | computation | Reference Data From Materials Project: {formula:Mg2SiO4,spaceGroup:Pmcb,id:mp-7982} |
| RD_747769590057_000 | computation | CNb in AFLOW crystal prototype AB_hP4_194_c_d (metal-nitride; Al1N1, ICSD #163950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_747784776781_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_747786352410_000 | computation | Reference Data From Materials Project: {formula:Ca3(B3Rh4)2,spaceGroup:Fmmm,id:mp-569257} |
| RD_747788063310_000 | computation | HW in AFLOW crystal prototype A2B_oP12_62_2c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_747825627788_000 | computation | Reference Data From Materials Project: {formula:CsCrI3,spaceGroup:P6_3/mmc,id:mp-27259} |
| RD_747825769858_000 | computation | Reference Data From Materials Project: {formula:Na3TaF8,spaceGroup:C2/c,id:mp-17245} |
| RD_747853222544_000 | computation | Reference Data From Materials Project: {formula:Co6P7O24,spaceGroup:P2_1/m,id:mp-705347} |
| RD_747856258850_000 | computation | Reference Data From Materials Project: {formula:KIO3,spaceGroup:R3m,id:mp-552729} |
| RD_747869570478_000 | computation | Reference Data From Materials Project: {formula:Zr2CuGe4,spaceGroup:Cmcm,id:mp-18279} |
| RD_747883907908_000 | computation | Reference Data From Materials Project: {formula:Mg(ScS2)2,spaceGroup:Fd-3m,id:mp-14307} |
| RD_747898382195_000 | computation | Reference Data From Materials Project: {formula:Li3Mn(PO4)2,spaceGroup:R3,id:mp-762881} |
| RD_747915568591_000 | computation | Reference Data From Materials Project: {formula:NiP6(WO8)3,spaceGroup:R3,id:mp-853184} |
| RD_747925917976_000 | computation | Reference Data From Materials Project: {formula:Ca7Ni4Sn13,spaceGroup:P4/m,id:mp-31158} |
| RD_747929458773_000 | computation | Reference Data From Materials Project: {formula:SrCuSn2,spaceGroup:Cmcm,id:mp-30598} |
| RD_747934683908_000 | computation | Reference Data From Materials Project: {formula:Mn3Si,spaceGroup:Fm-3m,id:mp-20211} |
| RD_747973910965_000 | computation | Reference Data From Materials Project: {formula:NdSi2Ni,spaceGroup:Cmcm,id:mp-3734} |
| RD_747978777915_000 | computation | Reference Data From Materials Project: {formula:AlInSe3,spaceGroup:P6_1,id:mp-862787} |
| RD_747980479440_000 | computation | Reference Data From Materials Project: {formula:HoInRh,spaceGroup:P-62m,id:mp-11104} |
| RD_747986909008_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3CoO8,spaceGroup:P1,id:mp-769974} |
| RD_747995578673_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3ClO12,spaceGroup:P-43n,id:mp-559286} |
| RD_748022707361_000 | computation | Reference Data From Materials Project: {formula:KLaTe2,spaceGroup:R-3m,id:mp-11739} |
| RD_748035145638_000 | computation | Reference Data From Materials Project: {formula:Bi4Rh,spaceGroup:Ia-3d,id:mp-30467} |
| RD_748060038432_000 | computation | Reference Data From Materials Project: {formula:Ni2Mo4C,spaceGroup:Fd-3m,id:mp-21536} |
| RD_748080371385_000 | computation | Reference Data From Materials Project: {formula:Np3Se4,spaceGroup:I-43d,id:mp-570181} |
| RD_748111413525_000 | computation | Reference Data From Materials Project: {formula:Zr7(NO2)4,spaceGroup:P1,id:mp-561974} |
| RD_748130132614_000 | computation | Reference Data From Materials Project: {formula:Ge(TeO3)2,spaceGroup:P2_1/c,id:mp-554142} |
| RD_748145492683_000 | computation | Reference Data From Materials Project: {formula:ReSi,spaceGroup:P2_13,id:mp-7948} |
| RD_748164515628_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-768094} |
| RD_748181736353_000 | computation | Reference Data From Materials Project: {formula:SmFePO,spaceGroup:P4/nmm,id:mp-505259} |
| RD_748194349371_000 | computation | Reference Data From Materials Project: {formula:Ba5(RuO5)2,spaceGroup:P6_3/mmc,id:mp-28908} |
| RD_748194688996_000 | computation | Reference Data From Materials Project: {formula:Nb2SbO6,spaceGroup:C2/c,id:mp-755840} |
| RD_748200568523_000 | computation | Reference Data From Materials Project: {formula:Mo3(HO5)2,spaceGroup:P-1,id:mp-626751} |
| RD_748202107275_000 | computation | Reference Data From Materials Project: {formula:Sr(AgSn)2,spaceGroup:I4/mmm,id:mp-7366} |
| RD_748218973298_000 | computation | Reference Data From Materials Project: {formula:Ti2Ni(PO4)3,spaceGroup:R-3c,id:mp-771585} |
| RD_748235801241_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:Pnma,id:mp-504250} |
| RD_748240854261_000 | computation | Reference Data From Materials Project: {formula:Ti3Hg,spaceGroup:Pm-3n,id:mp-2354} |
| RD_748255666724_000 | computation | Reference Data From Materials Project: {formula:H30S2O21,spaceGroup:Cm,id:mp-31374} |
| RD_748309261816_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_748313716824_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ni, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10257) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_748321176868_000 | computation | Reference Data From Materials Project: {formula:CaAgSb,spaceGroup:Pmnb,id:mp-11214} |
| RD_748325061675_000 | computation | Reference Data From Materials Project: {formula:Li2Bi(BO2)5,spaceGroup:P2_1/c,id:mp-768756} |
| RD_748335972098_000 | computation | HgS 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_748349745142_000 | computation | Reference Data From Materials Project: {formula:PmLi2Pb,spaceGroup:Fm-3m,id:mp-862948} |
| RD_748351194618_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_748362550270_000 | computation | Reference Data From Materials Project: {formula:In2PO5,spaceGroup:P-1,id:mp-31232} |
| RD_748365289588_000 | computation | Reference Data From Materials Project: {formula:Ba2CdPb,spaceGroup:Fm-3m,id:mp-867333} |
| RD_748380666407_000 | computation | Reference Data From Materials Project: {formula:Sb3(BrF8)2,spaceGroup:C2/c,id:mp-27318} |
| RD_748383480809_000 | computation | Reference Data From Materials Project: {formula:Li2ZnCl4,spaceGroup:Pcmn,id:mp-23416} |
| RD_748406240854_000 | computation | Reference Data From Materials Project: {formula:V5O9,spaceGroup:P-1,id:mp-746809} |
| RD_748415117231_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:P6_3/mmc,id:mp-611426} |
| RD_748429801986_000 | computation | Reference Data From Materials Project: {formula:Li2Ni(WO4)2,spaceGroup:P-1,id:mp-566900} |
| RD_748446713338_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_748451481084_000 | computation | Reference Data From Materials Project: {formula:TiMnCo2,spaceGroup:Fm-3m,id:mp-865537} |
| RD_748481457365_000 | computation | N in AFLOW crystal prototype A_cI20_217_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_748484430885_000 | computation | OTi in AFLOW crystal prototype A9B5_aP28_2_9i_ac4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_748502681338_000 | computation | Reference Data From Materials Project: {formula:MgSc2Cd,spaceGroup:Fm-3m,id:mp-866077} |
| RD_748508127302_000 | computation | Reference Data From Materials Project: {formula:Li2VCr(P2O7)2,spaceGroup:P1,id:mp-763864} |
| RD_748519072162_000 | computation | Reference Data From Materials Project: {formula:MnFe5(PO4)6,spaceGroup:R3,id:mp-771656} |
| RD_748520171667_000 | computation | Reference Data From Materials Project: {formula:WCl6,spaceGroup:P-3m1,id:mp-23178} |
| RD_748520788640_000 | computation | Reference Data From Materials Project: {formula:RbCaF3,spaceGroup:Pm-3m,id:mp-3654} |
| RD_748525282978_000 | computation | Reference Data From Materials Project: {formula:BaYFe2O5,spaceGroup:Pmcm,id:mp-542205} |
| RD_748529515238_000 | computation | Reference Data From Materials Project: {formula:Na3GdI6,spaceGroup:C2,id:mp-675237} |
| RD_748539940531_000 | computation | Reference Data From Materials Project: {formula:Ho5(ReO6)2,spaceGroup:C2/m,id:mp-29937} |
| RD_748552243962_000 | computation | Reference Data From Materials Project: {formula:ErAg(WO4)2,spaceGroup:C2/m,id:mp-19655} |
| RD_748563789166_000 | computation | Reference Data From Materials Project: {formula:Nd2MgIn,spaceGroup:Fm-3m,id:mp-864612} |
| RD_748619174017_000 | computation | Reference Data From Materials Project: {formula:NiHg,spaceGroup:Pm-3m,id:mp-1008} |
| RD_748623420206_000 | computation | Reference Data From Materials Project: {formula:CeCdAu2,spaceGroup:Fm-3m,id:mp-866185} |
| RD_748623717154_000 | computation | HgS 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_748630728578_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_748640588635_000 | computation | Reference Data From Materials Project: {formula:AcFeO3,spaceGroup:Pm-3m,id:mp-864241} |
| RD_748641646281_000 | computation | Reference Data From Materials Project: {formula:Tb5Si3,spaceGroup:P6_3/mcm,id:mp-206} |
| RD_748658976399_000 | computation | Reference Data From Materials Project: {formula:MnV3O8,spaceGroup:Cm,id:mp-776217} |
| RD_748665872585_000 | computation | Reference Data From Materials Project: {formula:LiGaGeO4,spaceGroup:R-3,id:mp-8702} |
| RD_748668579707_000 | computation | Reference Data From Materials Project: {formula:Li2BiS2,spaceGroup:I2mm,id:mp-755470} |
| RD_748683829074_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_748696380621_000 | computation | Reference Data From Materials Project: {formula:Y3B7W,spaceGroup:Cmcm,id:mp-14373} |
| RD_748700602642_000 | computation | SZn 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_748705032523_000 | computation | Reference Data From Materials Project: {formula:MgTlRh2,spaceGroup:Fm-3m,id:mp-864902} |
| RD_748709029585_000 | computation | Reference Data From Materials Project: {formula:KZnSb,spaceGroup:P6_3/mmc,id:mp-7438} |
| RD_748723872911_000 | computation | Reference Data From Materials Project: {formula:Li3Co(OF)2,spaceGroup:P2/c,id:mp-781675} |
| RD_748741963023_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_748751386653_000 | computation | Reference Data From Materials Project: {formula:Li24Mn5Cr7O36,spaceGroup:P1,id:mp-779799} |
| RD_748755622233_000 | computation | Reference Data From Materials Project: {formula:SbPC3S3N3Cl3O,spaceGroup:I-43m,id:mp-572601} |
| RD_748810965059_000 | computation | Reference Data From Materials Project: {formula:SbPd,spaceGroup:P6_3/mmc,id:mp-1769} |
| RD_748824621712_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P-1,id:mp-763180} |
| RD_748828533257_000 | computation | Reference Data From Materials Project: {formula:Ca4YFe5O13,spaceGroup:Pnam,id:mp-650518} |
| RD_748839119284_000 | computation | Reference Data From Materials Project: {formula:SrAl,spaceGroup:P2_13,id:mp-27233} |
| RD_748869218140_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Cr3Sn3O16,spaceGroup:Cm,id:mp-776772} |
| RD_748869332956_000 | computation | Reference Data From Materials Project: {formula:Cs7Co4F15,spaceGroup:P2_1/c,id:mp-650499} |
| RD_748887925064_000 | computation | Reference Data From Materials Project: {formula:Li3NbOF6,spaceGroup:P2_12_12_1,id:mp-769384} |
| RD_748891727918_000 | computation | Reference Data From Materials Project: {formula:SrAlBO4,spaceGroup:Pnaa,id:mp-21563} |
| RD_748894381742_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_748895031023_000 | computation | Reference Data From Materials Project: {formula:Co2TeBr2O3,spaceGroup:Pnaa,id:mp-687088} |
| RD_748952588957_000 | computation | Reference Data From Materials Project: {formula:Ba10Ga,spaceGroup:Fd-3m,id:mp-30430} |
| RD_748958749534_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Cmmm,id:mp-579909} |
| RD_748965331351_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Re, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_748970943449_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-765212} |
| RD_748976429037_000 | computation | Reference Data From Materials Project: {formula:YbBa2NbO6,spaceGroup:Fm-3m,id:mp-19751} |
| RD_748977092970_000 | computation | Reference Data From Materials Project: {formula:YMg3,spaceGroup:Fm-3m,id:mp-865376} |
| RD_748981103710_000 | computation | Reference Data From Materials Project: {formula:ScRh,spaceGroup:Pm-3m,id:mp-1780} |
| RD_748988007335_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:Pc2_1n,id:mp-761462} |
| RD_749017197211_000 | computation | Reference Data From Materials Project: {formula:YCo2,spaceGroup:Fd-3m,id:mp-1294} |
| RD_749029604696_000 | computation | AgO in AFLOW crystal prototype AB_mP8_14_ad_e (metal-oxide; Ag1O1, ICSD #43741). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_749050865692_000 | computation | Reference Data From Materials Project: {formula:HoCrO4,spaceGroup:I4_1/amd,id:mp-19076} |
| RD_749055196548_000 | computation | Reference Data From Materials Project: {formula:UOs2,spaceGroup:Fd-3m,id:mp-1085} |
| RD_749056687575_000 | computation | Reference Data From Materials Project: {formula:Ho8Mg12Zn61,spaceGroup:Im3,id:mp-567204} |
| RD_749076359014_000 | computation | Reference Data From Materials Project: {formula:Mg2PbW,spaceGroup:F-43m,id:mp-631637} |
| RD_749080353261_000 | computation | Reference Data From Materials Project: {formula:KIO3,spaceGroup:Pm-3m,id:mp-558843} |
| RD_749084241720_000 | computation | Reference Data From Materials Project: {formula:Li2PrAl,spaceGroup:Fm-3m,id:mp-861657} |
| RD_749100087589_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:Im-3m,id:mp-122} |
| RD_749109048959_000 | computation | Reference Data From Materials Project: {formula:Pm2SiPd,spaceGroup:Fm-3m,id:mp-865468} |
| RD_749121493447_000 | computation | Reference Data From Materials Project: {formula:Tb2TiO5,spaceGroup:Pnam,id:mp-752414} |
| RD_749122886129_000 | computation | Reference Data From Materials Project: {formula:NaLi5N2,spaceGroup:P4/mmm,id:mp-29929} |
| RD_749183690042_000 | computation | Reference Data From Materials Project: {formula:BaGe4O9,spaceGroup:P321,id:mp-3848} |
| RD_749201917339_000 | computation | Reference Data From Materials Project: {formula:U(FeP3)4,spaceGroup:Im3,id:mp-21053} |
| RD_749205329477_000 | computation | Reference Data From Materials Project: {formula:Na5V7O14,spaceGroup:P-1,id:mp-765656} |
| RD_749208873085_000 | computation | Reference Data From Materials Project: {formula:Fe9Co7,spaceGroup:Pm-3m,id:mp-601842} |
| RD_749223600358_000 | computation | Reference Data From Materials Project: {formula:Li2Fe5(Si2O7)2,spaceGroup:P-1,id:mp-761402} |
| RD_749243344476_000 | computation | Reference Data From Materials Project: {formula:Rb2HgO2,spaceGroup:I4/mmm,id:mp-5072} |
| RD_749247231923_000 | computation | Reference Data From Materials Project: {formula:Co(Bi3O5)4,spaceGroup:I23,id:mp-694906} |
| RD_749250864276_000 | computation | Reference Data From Materials Project: {formula:CoP3H12NO7,spaceGroup:P2_1/c,id:mp-604979} |
| RD_749260767715_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pnma,id:mp-776813} |
| RD_749284176741_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:C2/m,id:mp-757276} |
| RD_749302713406_000 | computation | Reference Data From Materials Project: {formula:TiMn2,spaceGroup:P6_3/mmc,id:mp-1949} |
| RD_749321039622_000 | computation | Reference Data From Materials Project: {formula:AcAg2Sn,spaceGroup:Fm-3m,id:mp-862890} |
| RD_749336668176_000 | computation | Reference Data From Materials Project: {formula:MgCrO4,spaceGroup:C2/m,id:mp-540704} |
| RD_749342475044_000 | computation | Reference Data From Materials Project: {formula:Pr3CuGeS7,spaceGroup:P6_3,id:mp-556962} |
| RD_749351155618_000 | computation | Reference Data From Materials Project: {formula:NaLi2PO4,spaceGroup:Pcmn,id:mp-558045} |
| RD_749391128989_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764643} |
| RD_749394156944_000 | computation | Reference Data From Materials Project: {formula:Ho2MgAl,spaceGroup:Fm-3m,id:mp-867277} |
| RD_749399986038_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2Cu3O10,spaceGroup:P-1,id:mp-755312} |
| RD_749403989537_000 | computation | Reference Data From Materials Project: {formula:Rb3AsSe16,spaceGroup:Fd3,id:mp-29501} |
| RD_749431172841_000 | computation | Reference Data From Materials Project: {formula:CsPbCl3,spaceGroup:Pm-3m,id:mp-23037} |
| RD_749444881783_000 | computation | Reference Data From Materials Project: {formula:Nb3As,spaceGroup:P4_2/n,id:mp-504425} |
| RD_749451339949_000 | computation | Reference Data From Materials Project: {formula:DyInPd2,spaceGroup:Fm-3m,id:mp-30606} |
| RD_749481592053_000 | computation | Reference Data From Materials Project: {formula:GaFe2Ni,spaceGroup:Fm-3m,id:mp-622990} |
| RD_749482104630_000 | computation | Reference Data From Materials Project: {formula:YPb3,spaceGroup:Pm-3m,id:mp-20291} |
| RD_749487888363_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:Fd-3m,id:mp-25595} |
| RD_749488880547_000 | computation | Reference Data From Materials Project: {formula:Mg(CO2)2,spaceGroup:P2_1/c,id:mp-754005} |
| RD_749493236161_000 | computation | Reference Data From Materials Project: {formula:NpC,spaceGroup:Fm-3m,id:mp-2546} |
| RD_749518175379_000 | computation | Reference Data From Materials Project: {formula:Fe2Cu3(SeO3)6,spaceGroup:P2_1/c,id:mp-565549} |
| RD_749522585496_000 | computation | Reference Data From Materials Project: {formula:LiTiPCO7,spaceGroup:P2_1,id:mp-25418} |
| RD_749562935231_000 | computation | Reference Data From Materials Project: {formula:AlNi,spaceGroup:Pm-3m,id:mp-1487} |
| RD_749574347527_000 | computation | Reference Data From Materials Project: {formula:Li4VFe(WO6)2,spaceGroup:P1,id:mp-761519} |
| RD_749614763312_000 | computation | Reference Data From Materials Project: {formula:LaFeO3,spaceGroup:Pm-3m,id:mp-556561} |
| RD_749622550373_000 | computation | Reference Data From Materials Project: {formula:Dy3Al2,spaceGroup:P4_2/mnm,id:mp-571624} |
| RD_749630341706_000 | computation | Reference Data From Materials Project: {formula:CsI3F16,spaceGroup:P-43n,id:mp-28578} |
| RD_749632430763_000 | computation | Reference Data From Materials Project: {formula:KHF2,spaceGroup:I4/mcm,id:mp-23846} |
| RD_749658178661_000 | computation | Reference Data From Materials Project: {formula:Ti2Mn4Si5,spaceGroup:Imcb,id:mp-17553} |
| RD_749659474818_000 | computation | Reference Data From Materials Project: {formula:Ga8(Pb3O7)3,spaceGroup:Pa3,id:mp-14216} |
| RD_749670141552_000 | computation | Reference Data From Materials Project: {formula:LiHgPd2,spaceGroup:Fm-3m,id:mp-862737} |
| RD_749717346506_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P2_1/c,id:mp-777738} |
| RD_749719752317_000 | computation | Reference Data From Materials Project: {formula:ScGaO3,spaceGroup:P6_3/mmc,id:mp-754165} |
| RD_749754707665_000 | computation | Reference Data From Materials Project: {formula:NaLi2(RuO2)6,spaceGroup:P-3,id:mp-556097} |
| RD_749760021092_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:Pa3,id:mp-25} |
| RD_749778513983_000 | computation | Reference Data From Materials Project: {formula:K6CdTe4,spaceGroup:P6_3mc,id:mp-17698} |
| RD_749792552380_000 | computation | MgSi 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_GGA'], 'ldau_type': 0} |
| RD_749793988192_000 | computation | Reference Data From Materials Project: {formula:Rb3TlCl6,spaceGroup:P2_1/c,id:mp-29384} |
| RD_749797539891_000 | computation | HgS 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_749810606104_000 | computation | Reference Data From Materials Project: {formula:Li4V3CrO8,spaceGroup:P-1,id:mp-868630} |
| RD_749839402718_000 | computation | Reference Data From Materials Project: {formula:VOF3,spaceGroup:P1,id:mp-776707} |
| RD_749848929409_000 | computation | Reference Data From Materials Project: {formula:Al5CuS8,spaceGroup:F-43m,id:mp-35267} |
| RD_749849204766_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:Pc,id:mp-626587} |
| RD_749868168754_000 | computation | Reference Data From Materials Project: {formula:RbBrO4,spaceGroup:I4_1/a,id:mp-754717} |
| RD_749868662956_000 | computation | Reference Data From Materials Project: {formula:CeNi2B2C,spaceGroup:I4/mmm,id:mp-10860} |
| RD_749882431192_000 | computation | Reference Data From Materials Project: {formula:Cs3MoC6(SN2)3,spaceGroup:P-6m2,id:mp-677061} |
| RD_749923663850_000 | computation | Reference Data From Materials Project: {formula:Zn11Rh2,spaceGroup:I-43m,id:mp-13448} |
| RD_749927279218_000 | computation | Ar in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_749943713258_000 | computation | Reference Data From Materials Project: {formula:NaH9O5,spaceGroup:P1,id:mp-625501} |
| RD_749949143280_000 | computation | Reference Data From Materials Project: {formula:PrSnPd,spaceGroup:P-62m,id:mp-21054} |
| RD_749950328982_000 | computation | Reference Data From Materials Project: {formula:CeBi,spaceGroup:Pm-3m,id:mp-639445} |
| RD_749960142482_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-570472} |
| RD_749963171818_000 | computation | Reference Data From Materials Project: {formula:YbLaAg2,spaceGroup:Fm-3m,id:mp-865811} |
| RD_749990054774_000 | computation | Reference Data From Materials Project: {formula:Cu6PbO8,spaceGroup:Fm-3m,id:mp-559633} |
| RD_750005854007_000 | computation | Reference Data From Materials Project: {formula:LiH2CO3,spaceGroup:Pbn2_1,id:mp-644256} |
| RD_750011606893_000 | computation | Reference Data From Materials Project: {formula:RuXeF7,spaceGroup:P2_1/c,id:mp-27288} |
| RD_750017362685_000 | computation | Reference Data From Materials Project: {formula:V2As3H17C4N8O17,spaceGroup:P-1,id:mp-746324} |
| RD_750028610740_000 | computation | Reference Data From Materials Project: {formula:La,spaceGroup:Fm-3m,id:mp-156} |
| RD_750029174804_000 | computation | Reference Data From Materials Project: {formula:Sn2Ru,spaceGroup:I4/mcm,id:mp-510219} |
| RD_750030749299_000 | computation | Reference Data From Materials Project: {formula:ScBRh3,spaceGroup:Pm-3m,id:mp-569875} |
| RD_750041382184_000 | computation | Reference Data From Materials Project: {formula:Y4Si5Rh9,spaceGroup:R-3m,id:mp-569280} |
| RD_750069264633_000 | computation | Reference Data From Materials Project: {formula:MnH8(ClO2)2,spaceGroup:P2_1/c,id:mp-25706} |
| RD_750073275777_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)3,spaceGroup:C2/m,id:mp-32023} |
| RD_750131410661_000 | computation | Reference Data From Materials Project: {formula:TiAuCl,spaceGroup:F-43m,id:mp-962077} |
| RD_750135576765_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_750143530436_000 | computation | Reference Data From Materials Project: {formula:K4Ti3Mn(PO4)6,spaceGroup:P2_1,id:mp-743671} |
| RD_750150743982_000 | computation | Reference Data From Materials Project: {formula:Li3FeF5,spaceGroup:P4_1,id:mp-776774} |
| RD_750151838800_000 | computation | Reference Data From Materials Project: {formula:Na3GdCl6,spaceGroup:R-3,id:mp-33554} |
| RD_750164289784_000 | computation | Reference Data From Materials Project: {formula:Fe3(O2F)2,spaceGroup:Pnnm,id:mp-780091} |
| RD_750223653137_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:C2/c,id:mp-776239} |
| RD_750235081725_000 | computation | Reference Data From Materials Project: {formula:CdAg2GeS4,spaceGroup:P2_1nm,id:mp-554105} |
| RD_750239700319_000 | computation | Reference Data From Materials Project: {formula:YbZnAu,spaceGroup:Pmnb,id:mp-13027} |
| RD_750243775765_000 | computation | Reference Data From Materials Project: {formula:ScF3,spaceGroup:Pm-3m,id:mp-10694} |
| RD_750245299818_000 | computation | Reference Data From Materials Project: {formula:BaDy2CuO5,spaceGroup:Pmcn,id:mp-22550} |
| RD_750312380040_000 | computation | Reference Data From Materials Project: {formula:Cu3As,spaceGroup:P-3c1,id:mp-7634} |
| RD_750324665390_000 | computation | Reference Data From Materials Project: {formula:DyPS4,spaceGroup:I4_1/acd,id:mp-5241} |
| RD_750329378137_000 | computation | Reference Data From Materials Project: {formula:AgO,spaceGroup:F-43m,id:mp-8222} |
| RD_750330096573_000 | computation | Reference Data From Materials Project: {formula:LiCoSO4F,spaceGroup:P-1,id:mp-942701} |
| RD_750330214937_000 | computation | Reference Data From Materials Project: {formula:Os3C8(SO4)2,spaceGroup:P2_1/c,id:mp-679948} |
| RD_750369709346_000 | computation | Reference Data From Materials Project: {formula:Li3MnB8O15,spaceGroup:P2_1/c,id:mp-777632} |
| RD_750375362369_000 | computation | Reference Data From Materials Project: {formula:B,spaceGroup:P4_2/nnm,id:mp-22046} |
| RD_750376047190_000 | computation | Reference Data From Materials Project: {formula:TiVRe2,spaceGroup:Fm-3m,id:mp-865916} |
| RD_750400547103_000 | computation | Reference Data From Materials Project: {formula:Ba2Pr(CuO2)4,spaceGroup:Cmmm,id:mp-6779} |
| RD_750401937261_000 | computation | Reference Data From Materials Project: {formula:Eu3NbO7,spaceGroup:C222_1,id:mp-510674} |
| RD_750405710049_000 | computation | Reference Data From Materials Project: {formula:CoH14N5O9,spaceGroup:P2_1/c,id:mp-744996} |
| RD_750406742909_000 | computation | Reference Data From Materials Project: {formula:Co2GeO4,spaceGroup:Fd-3m,id:mp-18758} |
| RD_750414940263_000 | computation | Reference Data From Materials Project: {formula:Zr4Al3,spaceGroup:P6/mmm,id:mp-12752} |
| RD_750437219097_000 | computation | Reference Data From Materials Project: {formula:NbSb3(PO4)6,spaceGroup:R3,id:mp-774502} |
| RD_750443040578_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-775381} |
| RD_750446150980_000 | computation | Reference Data From Materials Project: {formula:ScSnAu,spaceGroup:F-43m,id:mp-2894} |
| RD_750448179956_000 | computation | Reference Data From Materials Project: {formula:Sm2Cr2Fe15,spaceGroup:R-3m,id:mp-3890} |
| RD_750474087931_000 | computation | Reference Data From Materials Project: {formula:H4SO5,spaceGroup:P2_1/c,id:mp-626109} |
| RD_750485220207_000 | computation | Reference Data From Materials Project: {formula:Cr3(NiO6)2,spaceGroup:P2_1/c,id:mp-776703} |
| RD_750491625612_000 | computation | Reference Data From Materials Project: {formula:VPd2,spaceGroup:Immm,id:mp-11549} |
| RD_750500851485_000 | computation | Reference Data From Materials Project: {formula:Ge,spaceGroup:Fd-3m,id:mp-32} |
| RD_750525467209_000 | computation | Reference Data From Materials Project: {formula:Cd(RhO2)2,spaceGroup:Fd-3m,id:mp-14100} |
| RD_750533304288_000 | computation | Reference Data From Materials Project: {formula:AcMgTl2,spaceGroup:Fm-3m,id:mp-861735} |
| RD_750570460515_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P321,id:mp-767988} |
| RD_750589448276_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P2_1/c,id:mp-761435} |
| RD_750620264097_000 | computation | Reference Data From Materials Project: {formula:Ca3Al2(HO)12,spaceGroup:Ia-3d,id:mp-23882} |
| RD_750629479669_000 | computation | Reference Data From Materials Project: {formula:La2MoO6,spaceGroup:I-42m,id:mp-559146} |
| RD_750645634124_000 | computation | Reference Data From Materials Project: {formula:CaMg2(SO4)3,spaceGroup:P6_3/m,id:mp-554094} |
| RD_750650917604_000 | computation | Reference Data From Materials Project: {formula:U6Fe16Si7,spaceGroup:Fm-3m,id:mp-642279} |
| RD_750673605718_000 | computation | Reference Data From Materials Project: {formula:Ba3ScCO3F7,spaceGroup:Ccmm,id:mp-560519} |
| RD_750695177417_000 | computation | Reference Data From Materials Project: {formula:Ti6Sn5,spaceGroup:P6_3/mmc,id:mp-20382} |
| RD_750708754273_000 | computation | Reference Data From Materials Project: {formula:SrAlSiH,spaceGroup:P3m1,id:mp-570485} |
| RD_750718060078_000 | computation | Reference Data From Materials Project: {formula:CuAuF5,spaceGroup:P-1,id:mp-28376} |
| RD_750729569399_000 | computation | Reference Data From Materials Project: {formula:BaCa(FeO2)4,spaceGroup:P-31m,id:mp-18950} |
| RD_750744961687_000 | computation | Reference Data From Materials Project: {formula:Ba2AlInO5,spaceGroup:P6_3/mmc,id:mp-556282} |
| RD_750779298520_000 | computation | Reference Data From Materials Project: {formula:Rb5FeO4,spaceGroup:P2_1mn,id:mp-770079} |
| RD_750792991631_000 | computation | Reference Data From Materials Project: {formula:NbSi2,spaceGroup:P6_222,id:mp-2478} |
| RD_750807742983_000 | computation | Reference Data From Materials Project: {formula:Cu2P7,spaceGroup:C2/m,id:mp-28034} |
| RD_750815068375_000 | computation | Reference Data From Materials Project: {formula:TeC4(BrF3)2,spaceGroup:P-1,id:mp-559902} |
| RD_750833592368_000 | computation | Reference Data From Materials Project: {formula:Tl3B3Se10,spaceGroup:P-1,id:mp-542058} |
| RD_750847517489_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_750872617683_000 | computation | Reference Data From Materials Project: {formula:Mn11Cu7O24,spaceGroup:P1,id:mp-765492} |
| RD_750872742128_000 | computation | Reference Data From Materials Project: {formula:NiH12S2(NO5)2,spaceGroup:P-1,id:mp-850155} |
| RD_750890180423_000 | computation | Reference Data From Materials Project: {formula:TbPbAu,spaceGroup:F-43m,id:mp-30413} |
| RD_750909030721_000 | computation | Reference Data From Materials Project: {formula:HfZn2,spaceGroup:Fd-3m,id:mp-514} |
| RD_750942080868_000 | computation | Reference Data From Materials Project: {formula:CoAsS,spaceGroup:P2_13,id:mp-16363} |
| RD_750958592591_000 | computation | Reference Data From Materials Project: {formula:Nd10S19,spaceGroup:P4_2/n,id:mp-560786} |
| RD_750960122833_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(CO3)2,spaceGroup:P1,id:mp-767721} |
| RD_750974767251_000 | computation | Reference Data From Materials Project: {formula:AlCrRu2,spaceGroup:Fm-3m,id:mp-862781} |
| RD_750998304689_000 | computation | Reference Data From Materials Project: {formula:Sm11Y5O24,spaceGroup:P1,id:mp-765639} |
| RD_751050456038_000 | computation | Reference Data From Materials Project: {formula:LaTi6O12,spaceGroup:C2/m,id:mp-757394} |
| RD_751056842015_000 | computation | Reference Data From Materials Project: {formula:ZnSnO3,spaceGroup:R3c,id:mp-13334} |
| RD_751121294748_000 | computation | Reference Data From Materials Project: {formula:LiY2Rh,spaceGroup:Fm-3m,id:mp-862672} |
| RD_751160057005_000 | computation | Reference Data From Materials Project: {formula:YCdAu2,spaceGroup:Fm-3m,id:mp-865522} |
| RD_751168443244_000 | computation | Reference Data From Materials Project: {formula:Tm5(SiSb)2,spaceGroup:Cmce,id:mp-11749} |
| RD_751217047874_000 | computation | Reference Data From Materials Project: {formula:YHg2,spaceGroup:P6/mmm,id:mp-30725} |
| RD_751230667688_000 | computation | Reference Data From Materials Project: {formula:PmTlAg2,spaceGroup:Fm-3m,id:mp-862966} |
| RD_751255111301_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_751290282743_000 | computation | Reference Data From Materials Project: {formula:K(In3Au2)2,spaceGroup:P-6m2,id:mp-567545} |
| RD_751293998644_000 | computation | Reference Data From Materials Project: {formula:LiAl5O8,spaceGroup:P4_332,id:mp-530399} |
| RD_751343675701_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_751345814180_000 | computation | Reference Data From Materials Project: {formula:YTlPd,spaceGroup:P-62m,id:mp-11547} |
| RD_751376123786_000 | computation | Reference Data From Materials Project: {formula:K(InAu2)2,spaceGroup:I4/mcm,id:mp-21134} |
| RD_751382408199_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:P2_12_12_1,id:mp-558958} |
| RD_751390649091_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:P6_3/mmc,id:mp-604321} |
| RD_751413149895_000 | computation | Reference Data From Materials Project: {formula:CaP3H10NO12,spaceGroup:P2_12_12,id:mp-705854} |
| RD_751420303459_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_751422804751_000 | computation | Unstable twinning energy (gamma_ut) fcc Pd at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_751423723929_000 | computation | Reference Data From Materials Project: {formula:BaNd2MnS5,spaceGroup:I4/mcm,id:mp-16456} |
| RD_751442021434_000 | computation | Reference Data From Materials Project: {formula:Sr4GeP4,spaceGroup:P-43n,id:mp-14213} |
| RD_751444743565_000 | computation | Reference Data From Materials Project: {formula:Fe3S4,spaceGroup:Fd-3m,id:mp-21515} |
| RD_751485316910_000 | computation | Reference Data From Materials Project: {formula:TiSb,spaceGroup:P6_3/mmc,id:mp-2187} |
| RD_751498715718_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_751498963167_000 | computation | Reference Data From Materials Project: {formula:Ce2Ti2O7,spaceGroup:Fd-3m,id:mp-755065} |
| RD_751503461158_000 | computation | Reference Data From Materials Project: {formula:VCo2Ge,spaceGroup:Fm-3m,id:mp-865465} |
| RD_751505672621_000 | computation | Reference Data From Materials Project: {formula:NbSiTc2,spaceGroup:Fm-3m,id:mp-864672} |
| RD_751517781668_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1,id:mp-762001} |
| RD_751546295606_000 | computation | Reference Data From Materials Project: {formula:CdSO4,spaceGroup:Ccmm,id:mp-8459} |
| RD_751562158186_000 | computation | Reference Data From Materials Project: {formula:V4HgO10,spaceGroup:C2/m,id:mp-566199} |
| RD_751574751978_000 | computation | Reference Data From Materials Project: {formula:Hf2FeOs,spaceGroup:Fm-3m,id:mp-865179} |
| RD_751580485366_000 | computation | Reference Data From Materials Project: {formula:KAu2,spaceGroup:P6_3/mmc,id:mp-30401} |
| RD_751581816015_000 | computation | Reference Data From Materials Project: {formula:Ti3Zn2O8,spaceGroup:P4_332,id:mp-29104} |
| RD_751607087671_000 | computation | Reference Data From Materials Project: {formula:KGdPdO3,spaceGroup:C2/m,id:mp-555331} |
| RD_751611248886_000 | computation | Reference Data From Materials Project: {formula:Zn7Mo,spaceGroup:Fm-3m,id:mp-644500} |
| RD_751611750343_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_751620584699_000 | computation | Reference Data From Materials Project: {formula:Y2Pb2O7,spaceGroup:Fd-3m,id:mp-752849} |
| RD_751629081828_000 | computation | Reference Data From Materials Project: {formula:Ba4Li(SbO4)3,spaceGroup:Im-3m,id:mp-7971} |
| RD_751633486199_000 | computation | Reference Data From Materials Project: {formula:BiAuCl6,spaceGroup:P-1,id:mp-567414} |
| RD_751636003993_000 | computation | Reference Data From Materials Project: {formula:Na5Cu7O13,spaceGroup:P1,id:mp-752584} |
| RD_751639540805_000 | computation | Reference Data From Materials Project: {formula:Li9Fe3(OF7)2,spaceGroup:P-1,id:mp-780155} |
| RD_751649311529_000 | computation | Tb in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_751671783650_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:I-4,id:mp-866922} |
| RD_751676403087_000 | computation | Reference Data From Materials Project: {formula:K2Na(H2N)3,spaceGroup:P4_2/m,id:mp-866641} |
| RD_751694344156_000 | computation | Reference Data From Materials Project: {formula:K2AlF5,spaceGroup:P4/mmm,id:mp-9486} |
| RD_751698704136_000 | computation | Reference Data From Materials Project: {formula:Sr2H5Rh,spaceGroup:I4mm,id:mp-35152} |
| RD_751741827091_000 | computation | Reference Data From Materials Project: {formula:Nd2BC,spaceGroup:C2/m,id:mp-864790} |
| RD_751745715893_000 | computation | Reference Data From Materials Project: {formula:Eu2Sn5Au2,spaceGroup:P2_1/m,id:mp-31293} |
| RD_751745839619_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2Fe(BO3)3,spaceGroup:Cm,id:mp-779087} |
| RD_751759845586_000 | computation | Reference Data From Materials Project: {formula:La2PbS4,spaceGroup:I-42d,id:mp-36538} |
| RD_751766118457_000 | computation | Reference Data From Materials Project: {formula:Ba5V3ClO12,spaceGroup:P6_3/m,id:mp-25789} |
| RD_751773868887_000 | computation | Reference Data From Materials Project: {formula:Ag8GeSe6,spaceGroup:Pnm2_1,id:mp-18474} |
| RD_751795803476_000 | computation | Reference Data From Materials Project: {formula:KH,spaceGroup:Fm-3m,id:mp-24084} |
| RD_751797859976_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_751799988316_000 | computation | Reference Data From Materials Project: {formula:Cr(CO)6,spaceGroup:Pcmn,id:mp-683501} |
| RD_751800803080_000 | computation | Reference Data From Materials Project: {formula:CoSb(PO4)2,spaceGroup:P2_1/m,id:mp-775019} |
| RD_751805784967_000 | computation | Reference Data From Materials Project: {formula:Hg5Au6,spaceGroup:P6_3/mcm,id:mp-1812} |
| RD_751811675968_000 | computation | Reference Data From Materials Project: {formula:K2NbCl3,spaceGroup:P1,id:mp-674326} |
| RD_751814721216_000 | computation | Reference Data From Materials Project: {formula:Li2TiCo3O8,spaceGroup:R-3m,id:mp-775109} |
| RD_751816488770_000 | computation | Reference Data From Materials Project: {formula:CsHgBr3,spaceGroup:Pm-3m,id:mp-27718} |
| RD_751821631542_000 | computation | Reference Data From Materials Project: {formula:ScTaTc2,spaceGroup:Fm-3m,id:mp-867901} |
| RD_751824495666_000 | computation | Reference Data From Materials Project: {formula:TiSe,spaceGroup:P6_3/mmc,id:mp-568789} |
| RD_751845975097_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_751862840861_000 | computation | Reference Data From Materials Project: {formula:TiGaIr2,spaceGroup:Fm-3m,id:mp-866142} |
| RD_751866363457_000 | computation | Reference Data From Materials Project: {formula:HfBe2Bi,spaceGroup:F-43m,id:mp-631510} |
| RD_751877158435_000 | computation | Reference Data From Materials Project: {formula:K2TeSe3,spaceGroup:P2_1/c,id:mp-28419} |
| RD_751877279183_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_222,id:mp-761709} |
| RD_751888537194_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_751892700869_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Rh, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-74) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_751892763534_000 | computation | Reference Data From Materials Project: {formula:Fe2(SeO4)3,spaceGroup:P2_1/c,id:mp-541297} |
| RD_751894029168_000 | computation | Reference Data From Materials Project: {formula:La(Mo4O7)2,spaceGroup:P1,id:mp-699145} |
| RD_751917318782_000 | computation | Reference Data From Materials Project: {formula:Si2Ni6B,spaceGroup:P-62m,id:mp-4720} |
| RD_751923432764_000 | computation | Reference Data From Materials Project: {formula:KBr,spaceGroup:Fm-3m,id:mp-23251} |
| RD_751960311769_000 | computation | Reference Data From Materials Project: {formula:Al2CrS4,spaceGroup:Imma,id:mp-675628} |
| RD_751980075161_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764916} |
| RD_751981198729_000 | computation | Reference Data From Materials Project: {formula:V,spaceGroup:Im-3m,id:mp-146} |
| RD_751983975237_000 | computation | Reference Data From Materials Project: {formula:Cr(Si2O5)2,spaceGroup:P-1,id:mp-780779} |
| RD_751986267972_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_751991682891_000 | computation | Reference Data From Materials Project: {formula:CeMgPd,spaceGroup:P-62m,id:mp-19731} |
| RD_751993904551_000 | computation | Reference Data From Materials Project: {formula:CeInAu2,spaceGroup:Fm-3m,id:mp-636232} |
| RD_752003642972_000 | computation | Reference Data From Materials Project: {formula:Nb2O5,spaceGroup:P1,id:mp-680944} |
| RD_752006192004_000 | computation | Reference Data From Materials Project: {formula:CaNb2Bi2O9,spaceGroup:I4/mmm,id:mp-555616} |
| RD_752008438925_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_057575819109_000 and ClusterEnergyAndForces_4atom_Si__TE_057575819109_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_752027223418_000 | computation | Reference Data From Materials Project: {formula:NiBiAsO5,spaceGroup:P-1,id:mp-565521} |
| RD_752036765708_000 | computation | Reference Data From Materials Project: {formula:K49Tl108,spaceGroup:Pm3,id:mp-640333} |
| RD_752089742313_000 | computation | Reference Data From Materials Project: {formula:Na5Mn7O16,spaceGroup:P2/m,id:mp-764328} |
| RD_752100499202_000 | computation | Reference Data From Materials Project: {formula:Na15Sn4,spaceGroup:I-43d,id:mp-30794} |
| RD_752148254190_000 | computation | Reference Data From Materials Project: {formula:TaBeRu2,spaceGroup:Fm-3m,id:mp-867114} |
| RD_752160463433_000 | computation | Reference Data From Materials Project: {formula:Rb2S3,spaceGroup:Ccm2_1,id:mp-7446} |
| RD_752170796338_000 | computation | Reference Data From Materials Project: {formula:NdTe2ClO5,spaceGroup:P4/mmm,id:mp-545344} |
| RD_752173930960_000 | computation | Reference Data From Materials Project: {formula:Li24Mn11CrO36,spaceGroup:P1,id:mp-770492} |
| RD_752207440518_000 | computation | Reference Data From Materials Project: {formula:MnCu2Sn,spaceGroup:Fm-3m,id:mp-22221} |
| RD_752219106993_000 | computation | MoS in AFLOW crystal prototype A3B4_hR14_148_f_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_752230419725_000 | computation | Reference Data From Materials Project: {formula:La4Ti5(Si2O11)2,spaceGroup:C2/m,id:mp-559176} |
| RD_752242008847_000 | computation | Reference Data From Materials Project: {formula:Bi2W2O9,spaceGroup:Pbna,id:mp-505612} |
| RD_752246076794_000 | computation | Reference Data From Materials Project: {formula:Li7Co(O2F)2,spaceGroup:P1,id:mp-849470} |
| RD_752281634894_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_752300263159_000 | computation | Reference Data From Materials Project: {formula:Cr12P7,spaceGroup:P-6,id:mp-505626} |
| RD_752301942466_000 | computation | Reference Data From Materials Project: {formula:Ho2Si4CN6,spaceGroup:P2_1/c,id:mp-6825} |
| RD_752304316850_000 | computation | Reference Data From Materials Project: {formula:Li2WO4,spaceGroup:R-3,id:mp-18902} |
| RD_752324601897_000 | computation | Reference Data From Materials Project: {formula:Ca(H8O5)2,spaceGroup:P1,id:mp-626267} |
| RD_752338223601_000 | computation | Reference Data From Materials Project: {formula:Tm2CdS4,spaceGroup:Fd-3m,id:mp-4324} |
| RD_752338633675_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_752362136024_000 | computation | Reference Data From Materials Project: {formula:Li2Co(SiO3)2,spaceGroup:Fdd2,id:mp-763443} |
| RD_752383894204_000 | computation | Reference Data From Materials Project: {formula:Na3MgAlSi7O18,spaceGroup:C2,id:mp-686601} |
| RD_752389866775_000 | computation | Reference Data From Materials Project: {formula:YbCeHg2,spaceGroup:Fm-3m,id:mp-865755} |
| RD_752390044073_000 | computation | Reference Data From Materials Project: {formula:Rb2Gd4Cu4S9,spaceGroup:P-1,id:mp-669578} |
| RD_752394947731_000 | computation | Reference Data From Materials Project: {formula:ZrSnPd,spaceGroup:F-43m,id:mp-961687} |
| RD_752397353222_000 | computation | Reference Data From Materials Project: {formula:Sm2MgGe2,spaceGroup:P4/mbm,id:mp-867932} |
| RD_752400983994_000 | computation | Reference Data From Materials Project: {formula:Ni4Mo,spaceGroup:I4/m,id:mp-11507} |
| RD_752416137426_000 | computation | Reference Data From Materials Project: {formula:In2FeS4,spaceGroup:Fd-3m,id:mp-21112} |
| RD_752437157882_000 | computation | Reference Data From Materials Project: {formula:Y3SnC,spaceGroup:Pm-3m,id:mp-10608} |
| RD_752448761714_000 | computation | Reference Data From Materials Project: {formula:LiV4(PO4)3,spaceGroup:I-42d,id:mp-763528} |
| RD_752460882914_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_752461565517_000 | computation | Reference Data From Materials Project: {formula:Sm2Pt2O7,spaceGroup:Fd-3m,id:mp-756148} |
| RD_752462296387_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:R-3,id:mp-24043} |
| RD_752474187235_000 | computation | Reference Data From Materials Project: {formula:HfMo2,spaceGroup:Fd-3m,id:mp-2363} |
| RD_752502605694_000 | computation | Reference Data From Materials Project: {formula:U6Co30Si19,spaceGroup:P6_3/m,id:mp-569882} |
| RD_752507501739_000 | computation | Reference Data From Materials Project: {formula:Y2U3O11,spaceGroup:Immm,id:mp-39027} |
| RD_752518353082_000 | computation | Reference Data From Materials Project: {formula:Na3Sb,spaceGroup:P6_3/mmc,id:mp-7956} |
| RD_752530323832_000 | computation | Reference Data From Materials Project: {formula:HoBO3,spaceGroup:R-3c,id:mp-754409} |
| RD_752531233273_000 | computation | Reference Data From Materials Project: {formula:Sm3AuO6,spaceGroup:P-1,id:mp-10560} |
| RD_752536340068_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:P-3m1,id:mp-763860} |
| RD_752544258389_000 | computation | Reference Data From Materials Project: {formula:RbNO2,spaceGroup:P3_121,id:mp-752580} |
| RD_752545367407_000 | computation | Nb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_752552449063_000 | computation | Zr in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_752553996078_000 | computation | Reference Data From Materials Project: {formula:Na2GaNiF7,spaceGroup:Imma,id:mp-565426} |
| RD_752590456452_000 | computation | Reference Data From Materials Project: {formula:AlFe3,spaceGroup:Fm-3m,id:mp-2018} |
| RD_752603388347_000 | computation | Reference Data From Materials Project: {formula:K2MgH8(CO5)2,spaceGroup:P2_1/c,id:mp-757963} |
| RD_752617341127_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pm-3n,id:mp-557591} |
| RD_752632315075_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556485} |
| RD_752639552496_000 | computation | Reference Data From Materials Project: {formula:RbCoH24(C7N4)2,spaceGroup:I4/m,id:mp-698210} |
| RD_752645566591_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:Pbnm,id:mp-3378} |
| RD_752648337869_000 | computation | Reference Data From Materials Project: {formula:CaPb3,spaceGroup:Pm-3m,id:mp-20549} |
| RD_752687499656_000 | computation | Reference Data From Materials Project: {formula:AgBrO4,spaceGroup:P2_1/c,id:mp-756139} |
| RD_752695897851_000 | computation | InN 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_752698972434_000 | computation | Reference Data From Materials Project: {formula:PaZnRu2,spaceGroup:Fm-3m,id:mp-862843} |
| RD_752702006429_000 | computation | Reference Data From Materials Project: {formula:LiGd2Ru,spaceGroup:Fm-3m,id:mp-866058} |
| RD_752712791437_000 | computation | Reference Data From Materials Project: {formula:Zr2Te,spaceGroup:Pmcn,id:mp-21559} |
| RD_752742487915_000 | computation | Reference Data From Materials Project: {formula:K2ReH9,spaceGroup:P-62m,id:mp-29877} |
| RD_752752955514_000 | computation | Reference Data From Materials Project: {formula:CeCo3B2,spaceGroup:P6/mmm,id:mp-4454} |
| RD_752756411222_000 | computation | Reference Data From Materials Project: {formula:Mg2RhAu,spaceGroup:Fm-3m,id:mp-864965} |
| RD_752770041545_000 | computation | Reference Data From Materials Project: {formula:Li6MnSn3(PO4)6,spaceGroup:P1,id:mp-771360} |
| RD_752784371029_000 | computation | Reference Data From Materials Project: {formula:NbBr3O,spaceGroup:P-42_1m,id:mp-606393} |
| RD_752796064200_000 | computation | Reference Data From Materials Project: {formula:Yb2Rb3(PO4)3,spaceGroup:I2_13,id:mp-640715} |
| RD_752816057865_000 | computation | Reference Data From Materials Project: {formula:Li2CrFe(PO4)2,spaceGroup:P2_1/m,id:mp-868147} |
| RD_752825469716_000 | computation | Reference Data From Materials Project: {formula:Ce3(AgSn)4,spaceGroup:Immm,id:mp-581496} |
| RD_752825701481_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_752832242508_000 | computation | Reference Data From Materials Project: {formula:Mn3SiIr,spaceGroup:P2_13,id:mp-20330} |
| RD_752837339696_000 | computation | Reference Data From Materials Project: {formula:Sm2RuIr,spaceGroup:Fm-3m,id:mp-867859} |
| RD_752857611442_000 | computation | Reference Data From Materials Project: {formula:Lu2Pt2O7,spaceGroup:Fd-3m,id:mp-753414} |
| RD_752866359952_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_752877719488_000 | computation | Reference Data From Materials Project: {formula:ScH24C3S3(N3O5)3,spaceGroup:R-3,id:mp-559113} |
| RD_752893314997_000 | computation | MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h (Hausmannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_752895022904_000 | computation | Reference Data From Materials Project: {formula:NdAlO3,spaceGroup:R-3c,id:mp-5899} |
| RD_752924450966_000 | computation | Reference Data From Materials Project: {formula:Gd2O3,spaceGroup:P-3m1,id:mp-20470} |
| RD_752928887588_000 | computation | Reference Data From Materials Project: {formula:Sr2ZnReO6,spaceGroup:I4/m,id:mp-548691} |
| RD_752932763173_000 | computation | Reference Data From Materials Project: {formula:Pr3CuSnS7,spaceGroup:P6_3,id:mp-560014} |
| RD_752948752251_000 | computation | Reference Data From Materials Project: {formula:Co6OF11,spaceGroup:C2mm,id:mp-782699} |
| RD_752960723011_000 | computation | Reference Data From Materials Project: {formula:Mn5CoO12,spaceGroup:C2/m,id:mp-771458} |
| RD_752984912205_000 | computation | Reference Data From Materials Project: {formula:LiMnPH2O5,spaceGroup:P2_1ab,id:mp-763764} |
| RD_752991040349_000 | computation | Reference Data From Materials Project: {formula:Sr2SmGaCu2O7,spaceGroup:I2cm,id:mp-541330} |
| RD_753008727933_000 | computation | Reference Data From Materials Project: {formula:NbSi2,spaceGroup:P6_222,id:mp-2478} |
| RD_753014389732_000 | computation | Reference Data From Materials Project: {formula:Cd8Ag5,spaceGroup:I-43m,id:mp-567857} |
| RD_753032898390_000 | computation | Reference Data From Materials Project: {formula:Na3PH24SO15,spaceGroup:R32,id:mp-695398} |
| RD_753045783783_000 | computation | CuTi in AFLOW crystal prototype AB2_tI6_139_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_753064385509_000 | computation | Reference Data From Materials Project: {formula:NdInAu2,spaceGroup:Fm-3m,id:mp-568139} |
| RD_753068443477_000 | computation | Reference Data From Materials Project: {formula:YbK3Si2O7,spaceGroup:P6_3/mcm,id:mp-16599} |
| RD_753079584607_000 | computation | Reference Data From Materials Project: {formula:Li2CoO3,spaceGroup:Pnnm,id:mp-773514} |
| RD_753083816214_000 | computation | Reference Data From Materials Project: {formula:La3Ru3O11,spaceGroup:Pn3,id:mp-5032} |
| RD_753120276632_000 | computation | Reference Data From Materials Project: {formula:Ca(ZnP)2,spaceGroup:P-3m1,id:mp-9569} |
| RD_753125326642_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4CuO8,spaceGroup:C2/m,id:mp-770911} |
| RD_753139163812_000 | computation | Reference Data From Materials Project: {formula:NaNbSe2,spaceGroup:P6_3/mmc,id:mp-7939} |
| RD_753157431573_000 | computation | Reference Data From Materials Project: {formula:BaZn3P4(H7O9)2,spaceGroup:C2/c,id:mp-723480} |
| RD_753190052899_000 | computation | Reference Data From Materials Project: {formula:Tb2Si5Ni3,spaceGroup:Imcb,id:mp-15204} |
| RD_753196997026_000 | computation | Reference Data From Materials Project: {formula:SbCl2F3,spaceGroup:P2_1/c,id:mp-27353} |
| RD_753215789846_000 | computation | Reference Data From Materials Project: {formula:Cs4Zr3Te16,spaceGroup:P2_1/c,id:mp-667336} |
| RD_753243428397_000 | computation | Reference Data From Materials Project: {formula:Li5ReO6,spaceGroup:P3_112,id:mp-554540} |
| RD_753254215054_000 | computation | Reference Data From Materials Project: {formula:Ni(SO4)2,spaceGroup:R3,id:mp-772423} |
| RD_753316813791_000 | computation | Reference Data From Materials Project: {formula:FeCu3(PO4)4,spaceGroup:Pm,id:mp-775297} |
| RD_753326654479_000 | computation | Reference Data From Materials Project: {formula:Ba2TiS4,spaceGroup:Pmnb,id:mp-17908} |
| RD_753327414780_000 | computation | Reference Data From Materials Project: {formula:InS,spaceGroup:P2_1/c,id:mp-630528} |
| RD_753353707748_000 | computation | Reference Data From Materials Project: {formula:Li2Zr7Fe(PO4)12,spaceGroup:P1,id:mp-774285} |
| RD_753387619562_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_753396050670_000 | computation | Reference Data From Materials Project: {formula:Li4MnOF4,spaceGroup:I4/m,id:mp-765757} |
| RD_753400965453_000 | computation | Reference Data From Materials Project: {formula:FeWClO4,spaceGroup:P4/nmm,id:mp-565201} |
| RD_753403090437_000 | computation | Reference Data From Materials Project: {formula:Ba5Re3BrO15,spaceGroup:P6_3cm,id:mp-556721} |
| RD_753438172977_000 | computation | Reference Data From Materials Project: {formula:Ba(H8O5)2,spaceGroup:P1,id:mp-626297} |
| RD_753443338949_000 | computation | Reference Data From Materials Project: {formula:Rh4Pb5,spaceGroup:Fmmm,id:mp-569678} |
| RD_753453576068_000 | computation | Reference Data From Materials Project: {formula:Na2LuPCO7,spaceGroup:P2_1/m,id:mp-767562} |
| RD_753467524641_000 | computation | Reference Data From Materials Project: {formula:P3RuO9,spaceGroup:P-1,id:mp-558870} |
| RD_753480475622_000 | computation | Reference Data From Materials Project: {formula:Os5(CO)16,spaceGroup:P3_121,id:mp-680248} |
| RD_753483604659_000 | computation | Reference Data From Materials Project: {formula:ScCd,spaceGroup:Pm-3m,id:mp-1211} |
| RD_753484171093_000 | computation | Reference Data From Materials Project: {formula:MgIn2O4,spaceGroup:Imma,id:mp-676338} |
| RD_753516714523_000 | computation | Reference Data From Materials Project: {formula:TlCuHSO5,spaceGroup:P2_1/m,id:mp-690725} |
| RD_753523516611_000 | computation | Reference Data From Materials Project: {formula:LiMn2NiO6,spaceGroup:C2/c,id:mp-543105} |
| RD_753546989494_000 | computation | Reference Data From Materials Project: {formula:Mg2Si,spaceGroup:Fd-3m,id:mp-570657} |
| RD_753565722419_000 | computation | Reference Data From Materials Project: {formula:Li2MnCr(PO4)2,spaceGroup:P2_1/m,id:mp-761634} |
| RD_753598857669_000 | computation | Reference Data From Materials Project: {formula:Nb2Co4O9,spaceGroup:P-3c1,id:mp-638676} |
| RD_753606928457_000 | computation | Reference Data From Materials Project: {formula:Tb2Pb2O7,spaceGroup:P4_12_12,id:mp-769210} |
| RD_753653494790_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_753657483860_000 | computation | Reference Data From Materials Project: {formula:Ga9Ni13,spaceGroup:C2/m,id:mp-21589} |
| RD_753675886005_000 | computation | Reference Data From Materials Project: {formula:Ba4Fe4O11,spaceGroup:P1,id:mp-761692} |
| RD_753676295465_000 | computation | Reference Data From Materials Project: {formula:LiMnP2H5O9,spaceGroup:P-1,id:mp-778627} |
| RD_753677493331_000 | computation | NiTi 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_753684213348_000 | computation | Reference Data From Materials Project: {formula:GaPt3,spaceGroup:Pm-3m,id:mp-11407} |
| RD_753684308134_000 | computation | Reference Data From Materials Project: {formula:PF5,spaceGroup:P6_3/mmc,id:mp-8511} |
| RD_753701346838_000 | computation | Reference Data From Materials Project: {formula:CdPS3,spaceGroup:R-3,id:mp-9330} |
| RD_753731787358_000 | computation | Reference Data From Materials Project: {formula:YSeCl,spaceGroup:F-43m,id:mp-962058} |
| RD_753731942309_000 | computation | Reference Data From Materials Project: {formula:NaLuO2,spaceGroup:C2/c,id:mp-754250} |
| RD_753761527606_000 | computation | Reference Data From Materials Project: {formula:Na5CoO4,spaceGroup:Pbca,id:mp-776650} |
| RD_753765044642_000 | computation | Reference Data From Materials Project: {formula:Li6Co2C4SO16,spaceGroup:Fd3,id:mp-851007} |
| RD_753784970768_000 | computation | Reference Data From Materials Project: {formula:Hg4Sb2I3,spaceGroup:Pa3,id:mp-29043} |
| RD_753788744897_000 | computation | Reference Data From Materials Project: {formula:ZrSiO4,spaceGroup:I4_1/a,id:mp-11736} |
| RD_753800103671_000 | computation | Reference Data From Materials Project: {formula:K5SnAs3,spaceGroup:P2_1/c,id:mp-16989} |
| RD_753804664104_000 | computation | Reference Data From Materials Project: {formula:Zn3(Ni10B3)2,spaceGroup:Fm-3m,id:mp-10131} |
| RD_753816376324_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_809456361368_000 and ClusterEnergyAndForces_4atom_Si__TE_809456361368_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_753833443292_000 | computation | Reference Data From Materials Project: {formula:Ti2PbC,spaceGroup:P6_3/mmc,id:mp-20661} |
| RD_753842751965_000 | computation | Reference Data From Materials Project: {formula:SnPt3,spaceGroup:Pm-3m,id:mp-20971} |
| RD_753844034834_000 | computation | Reference Data From Materials Project: {formula:ZnH16C6S2(N2Cl)2,spaceGroup:C2/c,id:mp-722401} |
| RD_753859713832_000 | computation | Reference Data From Materials Project: {formula:Ce(PRh)2,spaceGroup:P4/nmm,id:mp-505502} |
| RD_753888419271_000 | computation | Reference Data From Materials Project: {formula:K2MgP2WO10,spaceGroup:P1,id:mp-566498} |
| RD_753890662424_000 | computation | Reference Data From Materials Project: {formula:Y(GeRu)2,spaceGroup:I4/mmm,id:mp-21001} |
| RD_753904837379_000 | computation | Reference Data From Materials Project: {formula:EuTiO3,spaceGroup:Pm-3m,id:mp-22246} |
| RD_753919828920_000 | computation | Reference Data From Materials Project: {formula:K2Ba(NO2)4,spaceGroup:C2/m,id:mp-560282} |
| RD_753924712845_000 | computation | Reference Data From Materials Project: {formula:Li2Si4CuO10,spaceGroup:P2_1/m,id:mp-849775} |
| RD_753927504041_000 | computation | Reference Data From Materials Project: {formula:ZrCoSn,spaceGroup:P-62m,id:mp-30563} |
| RD_753930074919_000 | computation | Reference Data From Materials Project: {formula:ScZn,spaceGroup:Pm-3m,id:mp-11566} |
| RD_753933779758_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:P-3,id:mp-761487} |
| RD_753959248439_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:P-6m2,id:mp-13036} |
| RD_753975313742_000 | computation | Reference Data From Materials Project: {formula:Te4O9,spaceGroup:R-3,id:mp-27127} |
| RD_753981661837_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(PO4)2,spaceGroup:Pbca,id:mp-761516} |
| RD_753987545556_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_753994652332_000 | computation | Reference Data From Materials Project: {formula:Li2GaAu,spaceGroup:F-43m,id:mp-30381} |
| RD_754028777924_000 | computation | Reference Data From Materials Project: {formula:Cu2H26C6S7N12O5,spaceGroup:P-1,id:mp-774726} |
| RD_754031575122_000 | computation | Reference Data From Materials Project: {formula:Cs4U5O17,spaceGroup:Pbna,id:mp-4393} |
| RD_754044682493_000 | computation | Reference Data From Materials Project: {formula:Ba2Sn,spaceGroup:Pmnb,id:mp-1981} |
| RD_754058161933_000 | computation | Reference Data From Materials Project: {formula:K3ZrHS(OF)5,spaceGroup:Cmc2_1,id:mp-707845} |
| RD_754067060914_000 | computation | Reference Data From Materials Project: {formula:Ca9LaTi4Mn6O30,spaceGroup:P1,id:mp-744380} |
| RD_754074992550_000 | computation | Reference Data From Materials Project: {formula:Li8MnFe7(BO3)8,spaceGroup:P1,id:mp-780440} |
| RD_754076851624_000 | computation | Reference Data From Materials Project: {formula:Ti3TeO8,spaceGroup:P1,id:mp-774922} |
| RD_754078327997_000 | computation | Reference Data From Materials Project: {formula:SmBi,spaceGroup:Fm-3m,id:mp-22873} |
| RD_754110133211_000 | computation | Reference Data From Materials Project: {formula:Fe(Se2O5)2,spaceGroup:Pnc2,id:mp-510757} |
| RD_754116891046_000 | computation | Reference Data From Materials Project: {formula:NbAs2,spaceGroup:C2/m,id:mp-7598} |
| RD_754130525910_000 | computation | Reference Data From Materials Project: {formula:Ni4N,spaceGroup:Pm-3m,id:mp-20839} |
| RD_754134330081_000 | computation | Reference Data From Materials Project: {formula:Mn4Si7,spaceGroup:Pccb,id:mp-568121} |
| RD_754147099578_000 | computation | Reference Data From Materials Project: {formula:Li24Ti7Cr5O36,spaceGroup:P1,id:mp-771283} |
| RD_754205065832_000 | computation | CuN in AFLOW crystal prototype A3B_tP8_123_egh_ab (metal-nitride; Cu3N1, ICSD #180237). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_754228417294_000 | computation | Reference Data From Materials Project: {formula:YTmO3,spaceGroup:C2,id:mp-766256} |
| RD_754253111033_000 | computation | Reference Data From Materials Project: {formula:Na2ZnP2O7,spaceGroup:P2_1/c,id:mp-40963} |
| RD_754257039901_000 | computation | Ga in AFLOW crystal prototype A_oC8_64_f (alpha-Gallium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_754261340967_000 | computation | Reference Data From Materials Project: {formula:UGaTc2,spaceGroup:Fm-3m,id:mp-865421} |
| RD_754281053121_000 | computation | Reference Data From Materials Project: {formula:Er15C19,spaceGroup:P4/mnc,id:mp-22827} |
| RD_754296705048_000 | computation | Reference Data From Materials Project: {formula:Al4Co(BO5)2,spaceGroup:P2_1/c,id:mp-19348} |
| RD_754300929911_000 | computation | Reference Data From Materials Project: {formula:La15Mn16O48,spaceGroup:P1,id:mp-773935} |
| RD_754311518255_000 | computation | Reference Data From Materials Project: {formula:Ba3(SnAs2)2,spaceGroup:P2_1/c,id:mp-17470} |
| RD_754313340133_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_754319579598_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_754342250410_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 7 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_7atom_Si__TE_228710674787_000 and ClusterEnergyAndForces_7atom_Si__TE_228710674787_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_754360823522_000 | computation | Reference Data From Materials Project: {formula:YbBaCo4O7,spaceGroup:P31c,id:mp-25738} |
| RD_754373607034_000 | computation | Reference Data From Materials Project: {formula:LiInGeO4,spaceGroup:Pcmn,id:mp-17854} |
| RD_754402643337_000 | computation | Reference Data From Materials Project: {formula:Eu2SO6,spaceGroup:C2/c,id:mp-542297} |
| RD_754419879948_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-781180} |
| RD_754429892044_000 | computation | Reference Data From Materials Project: {formula:BeAu,spaceGroup:P2_13,id:mp-30365} |
| RD_754433634444_000 | computation | Reference Data From Materials Project: {formula:Tb(PRu)2,spaceGroup:I4/mmm,id:mp-570554} |
| RD_754457605750_000 | computation | Reference Data From Materials Project: {formula:Bi5IO7,spaceGroup:C2/m,id:mp-540977} |
| RD_754467581097_000 | computation | Reference Data From Materials Project: {formula:Hg3TeBr4,spaceGroup:Pbca,id:mp-29097} |
| RD_754477532928_000 | computation | Reference Data From Materials Project: {formula:MnBr2,spaceGroup:P-3m1,id:mp-28306} |
| RD_754491033912_000 | computation | Reference Data From Materials Project: {formula:Tb12Co7,spaceGroup:P2_1/c,id:mp-30967} |
| RD_754502724286_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:Pnma,id:mp-767045} |
| RD_754510854498_000 | computation | Reference Data From Materials Project: {formula:Na3Cd4P6H10(ClO8)3,spaceGroup:P1,id:mp-745173} |
| RD_754536998434_000 | computation | Reference Data From Materials Project: {formula:TiMnCo2,spaceGroup:Fm-3m,id:mp-865537} |
| RD_754543944918_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:R-3m,id:mp-867126} |
| RD_754547849102_000 | computation | Reference Data From Materials Project: {formula:Na2Al2As3,spaceGroup:P2_1/c,id:mp-17473} |
| RD_754588139894_000 | computation | OV in AFLOW crystal prototype A5B2_oP14_59_a2e_e (O5V2, ICSD #60767). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_754590687893_000 | computation | Reference Data From Materials Project: {formula:Mn2ZnAs2,spaceGroup:P-3m1,id:mp-8322} |
| RD_754603689766_000 | computation | Reference Data From Materials Project: {formula:Nd(NiAs)2,spaceGroup:I4/mmm,id:mp-567723} |
| RD_754618240637_000 | computation | Reference Data From Materials Project: {formula:La2Ge5Ru3,spaceGroup:Imcb,id:mp-621852} |
| RD_754647434362_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:P-3m1,id:mp-25558} |
| RD_754657683901_000 | computation | Reference Data From Materials Project: {formula:Dy5P12Ru19,spaceGroup:P-62m,id:mp-8760} |
| RD_754661437541_000 | computation | Reference Data From Materials Project: {formula:MnNi(PO4)2,spaceGroup:R3,id:mp-773507} |
| RD_754664709958_000 | computation | Reference Data From Materials Project: {formula:Na2BeF4,spaceGroup:P2_1/c,id:mp-3855} |
| RD_754671625498_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:Imcm,id:mp-763940} |
| RD_754677964785_000 | computation | Reference Data From Materials Project: {formula:Na2Bi4O7,spaceGroup:C2/c,id:mp-780246} |
| RD_754708271049_000 | computation | Reference Data From Materials Project: {formula:Li2(CoO2)3,spaceGroup:P-1,id:mp-705847} |
| RD_754743118212_000 | computation | V 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_754749575750_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:Pmnn,id:mp-568028} |
| RD_754778541542_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:P2_1/c,id:mp-23262} |
| RD_754804352215_000 | computation | Reference Data From Materials Project: {formula:Sm2Co7B3,spaceGroup:P6/mmm,id:mp-505207} |
| RD_754807948353_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2NiO6,spaceGroup:Ccme,id:mp-849444} |
| RD_754812852964_000 | computation | Reference Data From Materials Project: {formula:HfO2,spaceGroup:P2_1/c,id:mp-352} |
| RD_754828013309_000 | computation | Reference Data From Materials Project: {formula:RbZnF3,spaceGroup:P6_3/mmc,id:mp-4975} |
| RD_754833359752_000 | computation | Reference Data From Materials Project: {formula:K3In2As3,spaceGroup:Ccme,id:mp-583615} |
| RD_754839834224_000 | computation | Reference Data From Materials Project: {formula:NdNiSnH,spaceGroup:Pmnb,id:mp-510580} |
| RD_754847521595_000 | computation | Reference Data From Materials Project: {formula:YbCuGe,spaceGroup:F-43m,id:mp-13306} |
| RD_754863361463_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:P-6m2,id:mp-1874} |
| RD_754877460990_000 | computation | Reference Data From Materials Project: {formula:PBr3O,spaceGroup:Pbnm,id:mp-558645} |
| RD_754879613566_000 | computation | Reference Data From Materials Project: {formula:Hf(FeGe)6,spaceGroup:P6/mmm,id:mp-19725} |
| RD_754905824130_000 | computation | Reference Data From Materials Project: {formula:YbCeZn2,spaceGroup:Fm-3m,id:mp-865781} |
| RD_754914549163_000 | computation | Reference Data From Materials Project: {formula:Sr3(AlSi)2,spaceGroup:Immm,id:mp-7068} |
| RD_754957995399_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2(PO4)3,spaceGroup:Ia-3d,id:mp-766780} |
| RD_754964881294_000 | computation | Reference Data From Materials Project: {formula:K2CoP2WO10,spaceGroup:P4_12_12,id:mp-645301} |
| RD_754969123644_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-569567} |
| RD_754971646465_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:Pm-3m,id:mp-53} |
| RD_754979325828_000 | computation | Reference Data From Materials Project: {formula:AlAu,spaceGroup:P2_1/m,id:mp-1399} |
| RD_755005602710_000 | computation | Reference Data From Materials Project: {formula:K2PAu,spaceGroup:Cmcm,id:mp-9687} |
| RD_755032207221_000 | computation | Reference Data From Materials Project: {formula:Li15(NiO2)14,spaceGroup:Cm,id:mp-705910} |
| RD_755036462168_000 | computation | Reference Data From Materials Project: {formula:CeSc3(BO3)4,spaceGroup:R32,id:mp-16097} |
| RD_755045353323_000 | computation | Reference Data From Materials Project: {formula:Na4Nb9(P2O13)3,spaceGroup:P22_12_1,id:mp-554356} |
| RD_755050944328_000 | computation | Reference Data From Materials Project: {formula:P3IrO9,spaceGroup:P-1,id:mp-560585} |
| RD_755051439978_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_110095177362_000 and ClusterEnergyAndForces_4atom_Si__TE_110095177362_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_755052019765_000 | computation | Reference Data From Materials Project: {formula:Ca2Nb2O7,spaceGroup:Fd-3m,id:mp-4155} |
| RD_755080643339_000 | computation | Reference Data From Materials Project: {formula:La3PO7,spaceGroup:Cm,id:mp-779590} |
| RD_755081418850_000 | computation | Reference Data From Materials Project: {formula:BH8CN,spaceGroup:Pcmn,id:mp-567989} |
| RD_755089386213_000 | computation | Reference Data From Materials Project: {formula:K6Al11Si13Ag5O48,spaceGroup:Pm,id:mp-686585} |
| RD_755120805483_000 | computation | Reference Data From Materials Project: {formula:LiTiRe,spaceGroup:F-43m,id:mp-631319} |
| RD_755130074857_000 | computation | Reference Data From Materials Project: {formula:Ba5Li2(WO5)3,spaceGroup:P6_3mc,id:mp-566745} |
| RD_755130367510_000 | computation | Reference Data From Materials Project: {formula:MnTlCl3,spaceGroup:Pnam,id:mp-30528} |
| RD_755130498261_000 | computation | Reference Data From Materials Project: {formula:TlGaSe2,spaceGroup:Cc,id:mp-680555} |
| RD_755132738014_000 | computation | Reference Data From Materials Project: {formula:FeP4,spaceGroup:C222_1,id:mp-568328} |
| RD_755136117765_000 | computation | Reference Data From Materials Project: {formula:TmTaRu2,spaceGroup:Fm-3m,id:mp-865262} |
| RD_755151530711_000 | computation | Reference Data From Materials Project: {formula:Nb2CS,spaceGroup:P6_3/mmc,id:mp-9988} |
| RD_755164754387_000 | computation | Reference Data From Materials Project: {formula:SmBi,spaceGroup:Fm-3m,id:mp-22873} |
| RD_755184560555_000 | computation | Reference Data From Materials Project: {formula:SnWO4,spaceGroup:Pbnn,id:mp-19654} |
| RD_755200595642_000 | computation | Reference Data From Materials Project: {formula:Y(MnSn)6,spaceGroup:P6/mmm,id:mp-22260} |
| RD_755206768997_000 | computation | Reference Data From Materials Project: {formula:DyNbO4,spaceGroup:I4_1/amd,id:mp-768303} |
| RD_755207759633_000 | computation | Reference Data From Materials Project: {formula:Ho2C(NO)2,spaceGroup:P-3m1,id:mp-20374} |
| RD_755221840067_000 | computation | Reference Data From Materials Project: {formula:Ba2NdMoO6,spaceGroup:Fm-3m,id:mp-18904} |
| RD_755227666511_000 | computation | Reference Data From Materials Project: {formula:SBr2O,spaceGroup:Pbc2_1,id:mp-28407} |
| RD_755242443179_000 | computation | Reference Data From Materials Project: {formula:YSb,spaceGroup:Fm-3m,id:mp-215} |
| RD_755274195705_000 | computation | Reference Data From Materials Project: {formula:MnSbAu,spaceGroup:F-43m,id:mp-5944} |
| RD_755282821654_000 | computation | Reference Data From Materials Project: {formula:Nd2Sn2O7,spaceGroup:Fd-3m,id:mp-17114} |
| RD_755284149488_000 | computation | Reference Data From Materials Project: {formula:Cs2NaMn(CN)6,spaceGroup:P2_1/c,id:mp-20915} |
| RD_755303495638_000 | computation | Reference Data From Materials Project: {formula:Tl2SO4,spaceGroup:Pmnb,id:mp-4112} |
| RD_755307693462_000 | computation | Reference Data From Materials Project: {formula:NpN2,spaceGroup:P4_2/mnm,id:mp-864918} |
| RD_755310877137_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680093} |
| RD_755317883017_000 | computation | Reference Data From Materials Project: {formula:TaSi2,spaceGroup:P6_222,id:mp-517} |
| RD_755340950791_000 | computation | Reference Data From Materials Project: {formula:TmHg3,spaceGroup:P6_3/mmc,id:mp-865327} |
| RD_755363013478_000 | computation | Reference Data From Materials Project: {formula:BaSn3,spaceGroup:P6_3/mmc,id:mp-7759} |
| RD_755370461227_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_755372683753_000 | computation | Reference Data From Materials Project: {formula:B3Ru7,spaceGroup:P6_3mc,id:mp-17535} |
| RD_755435790712_000 | computation | Reference Data From Materials Project: {formula:HfPd3,spaceGroup:P6_3/mmc,id:mp-11453} |
| RD_755441332957_000 | computation | Reference Data From Materials Project: {formula:Ce4Co2Sn5,spaceGroup:C2/m,id:mp-542752} |
| RD_755456131729_000 | computation | Reference Data From Materials Project: {formula:K3CuB2P4H3O17,spaceGroup:P2_1/c,id:mp-773133} |
| RD_755461156167_000 | computation | Reference Data From Materials Project: {formula:LiFe2C2O7,spaceGroup:P2_1/c,id:mp-763471} |
| RD_755465447433_000 | computation | Reference Data From Materials Project: {formula:Mg(AlC)2,spaceGroup:P-3m1,id:mp-9514} |
| RD_755468972813_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-774076} |
| RD_755477340764_000 | computation | O in AFLOW crystal prototype A_oP24_61_3c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_755479255401_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:P2_1/c,id:mp-768735} |
| RD_755502551716_000 | computation | Reference Data From Materials Project: {formula:Na4Ga3Si3B(HO3)4,spaceGroup:P-43n,id:mp-534870} |
| RD_755511120107_000 | computation | Reference Data From Materials Project: {formula:MnSn(BO3)2,spaceGroup:R-3,id:mp-25012} |
| RD_755513148012_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4O8,spaceGroup:C2/m,id:mp-763710} |
| RD_755515446684_000 | computation | Reference Data From Materials Project: {formula:CoF3,spaceGroup:P321,id:mp-868627} |
| RD_755517579277_000 | computation | Reference Data From Materials Project: {formula:LaSc3(BO3)4,spaceGroup:R32,id:mp-10348} |
| RD_755523815527_000 | computation | Reference Data From Materials Project: {formula:BaNd2PtO5,spaceGroup:P4/mbm,id:mp-556525} |
| RD_755527366283_000 | computation | Reference Data From Materials Project: {formula:CoPH16NO10,spaceGroup:Pmn2_1,id:mp-762564} |
| RD_755539017928_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(P2O7)2,spaceGroup:P-1,id:mp-850475} |
| RD_755569613470_000 | computation | Reference Data From Materials Project: {formula:Ca3GeN,spaceGroup:Pm-3m,id:mp-11822} |
| RD_755614675282_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} |