An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_183328883865_000 | computation | BrLi 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_183335568140_000 | computation | Reference Data From Materials Project: {formula:LiH2SO4,spaceGroup:Pnam,id:mp-24446} |
| RD_183357009787_000 | computation | CaZn in AFLOW crystal prototype AB11_tI48_141_b_aci (BaCd11). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_183366922265_000 | computation | Reference Data From Materials Project: {formula:Mn3Co3(SnO8)2,spaceGroup:Cm,id:mp-770554} |
| RD_183375670139_000 | computation | MgSn in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_183377053545_000 | computation | Reference Data From Materials Project: {formula:LiSnS2,spaceGroup:P-3m1,id:mp-27683} |
| RD_183396725974_000 | computation | Reference Data From Materials Project: {formula:C2SNCl2F5,spaceGroup:P2_1/c,id:mp-559455} |
| RD_183426009739_000 | computation | Reference Data From Materials Project: {formula:TiNi,spaceGroup:P-3,id:mp-2716} |
| RD_183435751274_000 | computation | Reference Data From Materials Project: {formula:Re2PCl,spaceGroup:F-43m,id:mp-631413} |
| RD_183452294863_000 | computation | Reference Data From Materials Project: {formula:Sc57Rh13,spaceGroup:Pm3,id:mp-30863} |
| RD_183461122239_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P2,id:mp-765737} |
| RD_183502125745_000 | computation | NO in AFLOW crystal prototype AB2_mP12_14_e_2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_183503088448_000 | computation | Reference Data From Materials Project: {formula:TlCuPO4,spaceGroup:C2/c,id:mp-541201} |
| RD_183513890387_000 | computation | Reference Data From Materials Project: {formula:V3Bi2(PO4)6,spaceGroup:R3,id:mp-772437} |
| RD_183514547877_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2Br9,spaceGroup:P-3m1,id:mp-579560} |
| RD_183518473609_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 5 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_5atom_Si__TE_897542913395_000 and ClusterEnergyAndForces_5atom_Si__TE_897542913395_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_183519730825_000 | computation | OTa in AFLOW crystal prototype A5B2_mC28_15_e2f_f (O5Sb2 binary oxide (R. Friedrich), ICSD #1422). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_183527032507_000 | computation | Reference Data From Materials Project: {formula:Rb15Hg16,spaceGroup:I4_1/a,id:mp-581457} |
| RD_183570942828_000 | computation | Reference Data From Materials Project: {formula:Cs5Te3H4NCl18,spaceGroup:P3m1,id:mp-682548} |
| RD_183572675372_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:P6_3/mmc,id:mp-10649} |
| RD_183576009081_000 | computation | Reference Data From Materials Project: {formula:Ba3(BrO)2,spaceGroup:Pbnm,id:mp-756942} |
| RD_183583941593_000 | computation | Reference Data From Materials Project: {formula:Mg3Hg,spaceGroup:P6_3/mmc,id:mp-731} |
| RD_183604452273_000 | computation | Reference Data From Materials Project: {formula:ErAl7Au3,spaceGroup:R-3c,id:mp-16624} |
| RD_183612001877_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-764510} |
| RD_183621295181_000 | computation | Reference Data From Materials Project: {formula:AgCl,spaceGroup:Fm-3m,id:mp-22922} |
| RD_183621986478_000 | computation | Reference Data From Materials Project: {formula:Li2TiCuO4,spaceGroup:Imma,id:mp-754664} |
| RD_183639533599_000 | computation | Reference Data From Materials Project: {formula:V4CrCoO12,spaceGroup:C2,id:mp-771432} |
| RD_183643834542_000 | computation | Reference Data From Materials Project: {formula:Tm2PdPt,spaceGroup:Fm-3m,id:mp-865380} |
| RD_183644274102_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3NiO8,spaceGroup:R-3m,id:mp-769856} |
| RD_183645024978_000 | computation | Reference Data From Materials Project: {formula:LiFe3(SiO4)2,spaceGroup:P1,id:mp-780681} |
| RD_183647559058_000 | computation | Reference Data From Materials Project: {formula:Dy2CdSe4,spaceGroup:Fd-3m,id:mp-570959} |
| RD_183665282494_000 | computation | Tb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_183677275432_000 | computation | Reference Data From Materials Project: {formula:LiZr2O4,spaceGroup:Fd-3m,id:mp-772214} |
| RD_183690768860_000 | computation | Reference Data From Materials Project: {formula:GdTiCdSbO7,spaceGroup:P4_122,id:mp-39684} |
| RD_183693654183_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_183706602838_000 | computation | Reference Data From Materials Project: {formula:HfGaCo2,spaceGroup:Fm-3m,id:mp-3576} |
| RD_183711188619_000 | computation | Reference Data From Materials Project: {formula:SrTePd,spaceGroup:F-43m,id:mp-961663} |
| RD_183718972373_000 | computation | Reference Data From Materials Project: {formula:V3O5F3,spaceGroup:Cc,id:mp-765773} |
| RD_183721992390_000 | computation | Reference Data From Materials Project: {formula:TmTe,spaceGroup:Fm-3m,id:mp-237} |
| RD_183724326664_000 | computation | Reference Data From Materials Project: {formula:ScOF,spaceGroup:P2_1/c,id:mp-4662} |
| RD_183730077547_000 | computation | Reference Data From Materials Project: {formula:EuRuO3,spaceGroup:Pm-3m,id:mp-866036} |
| RD_183730645047_000 | computation | Reference Data From Materials Project: {formula:K2(CuTe)5,spaceGroup:Cmcm,id:mp-28737} |
| RD_183732878318_000 | computation | Reference Data From Materials Project: {formula:MoIr3,spaceGroup:P6_3/mmc,id:mp-11482} |
| RD_183764548623_000 | computation | Reference Data From Materials Project: {formula:Er2FeC4,spaceGroup:Imcb,id:mp-9977} |
| RD_183802335081_000 | computation | Reference Data From Materials Project: {formula:K2V8O21,spaceGroup:C2/m,id:mp-641959} |
| RD_183828414978_000 | computation | Reference Data From Materials Project: {formula:LiFePO5,spaceGroup:C2/c,id:mp-762857} |
| RD_183828570095_000 | computation | Reference Data From Materials Project: {formula:ScBRh3,spaceGroup:Pm-3m,id:mp-569875} |
| RD_183857534628_000 | computation | Reference Data From Materials Project: {formula:CeNiSb3,spaceGroup:Pbma,id:mp-568237} |
| RD_183875481637_000 | computation | AgO in AFLOW crystal prototype A3B4_mP14_14_ae_2e (metal-oxide; Ag3O4, ICSD #59225). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_183883851812_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn3(CuO8)2,spaceGroup:Cm,id:mp-781494} |
| RD_183890426805_000 | computation | Reference Data From Materials Project: {formula:CrCl3,spaceGroup:R-3,id:mp-567504} |
| RD_183893006379_000 | computation | Reference Data From Materials Project: {formula:Ce3Ga4Cl,spaceGroup:I4/mcm,id:mp-30278} |
| RD_183899775572_000 | computation | Reference Data From Materials Project: {formula:DyVO3,spaceGroup:Pbnm,id:mp-25144} |
| RD_183919961841_000 | computation | K in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_183933389185_000 | computation | Reference Data From Materials Project: {formula:ThCo5,spaceGroup:P6/mmm,id:mp-809} |
| RD_183933980862_000 | computation | Reference Data From Materials Project: {formula:CsGeBiS4,spaceGroup:P2_1/c,id:mp-553970} |
| RD_183947108882_000 | computation | Reference Data From Materials Project: {formula:CrSi2,spaceGroup:P6_422,id:mp-11191} |
| RD_183947256599_000 | computation | Pb in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_183988939705_000 | computation | Reference Data From Materials Project: {formula:MnB4O7,spaceGroup:Cmcm,id:mp-566848} |
| RD_183991837731_000 | computation | Reference Data From Materials Project: {formula:LiCr(SiO3)2,spaceGroup:P-1,id:mp-765857} |
| RD_183997153814_000 | computation | Reference Data From Materials Project: {formula:KNa22C2S9ClO42,spaceGroup:P6_3/m,id:mp-23660} |
| RD_184051426040_000 | computation | CdS in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_184059275300_000 | computation | Reference Data From Materials Project: {formula:Li2VPO5,spaceGroup:P1,id:mp-778299} |
| RD_184073068406_000 | computation | Reference Data From Materials Project: {formula:Nb,spaceGroup:Fm-3m,id:mp-8636} |
| RD_184074976755_000 | computation | Reference Data From Materials Project: {formula:CeAgHg2,spaceGroup:Fm-3m,id:mp-865885} |
| RD_184092846978_000 | computation | Reference Data From Materials Project: {formula:Sr4NdNb2Al3O15,spaceGroup:R-3m,id:mp-677283} |
| RD_184118732726_000 | computation | Reference Data From Materials Project: {formula:BaZnSn,spaceGroup:P6_3/mmc,id:mp-31148} |
| RD_184121386966_000 | computation | Reference Data From Materials Project: {formula:Yb4Bi3,spaceGroup:I-43d,id:mp-23310} |
| RD_184144669485_000 | computation | Reference Data From Materials Project: {formula:Li6Ni5(P2O7)4,spaceGroup:P-1,id:mp-705432} |
| RD_184156335802_000 | computation | Reference Data From Materials Project: {formula:Ta4Mn11O21,spaceGroup:P-3c1,id:mp-554849} |
| RD_184183590124_000 | computation | Reference Data From Materials Project: {formula:Li8Sc5Fe3(SiO3)16,spaceGroup:P2,id:mp-775186} |
| RD_184205500922_000 | computation | Reference Data From Materials Project: {formula:TiCdO3,spaceGroup:Pb2_1m,id:mp-20940} |
| RD_184232374745_000 | computation | Reference Data From Materials Project: {formula:LiSiBiO4,spaceGroup:Pbcn,id:mp-772109} |
| RD_184242571415_000 | computation | Reference Data From Materials Project: {formula:SrAu2,spaceGroup:Imcm,id:mp-434} |
| RD_184255270429_000 | computation | Reference Data From Materials Project: {formula:K2Nb3Cl7O5,spaceGroup:C2/c,id:mp-559790} |
| RD_184255685378_000 | computation | Reference Data From Materials Project: {formula:TmTl3,spaceGroup:Pm-3m,id:mp-817} |
| RD_184272573335_000 | computation | Reference Data From Materials Project: {formula:Li2FeCO4,spaceGroup:P2_1/c,id:mp-761981} |
| RD_184278194009_000 | computation | Reference Data From Materials Project: {formula:Sr(CdGe)2,spaceGroup:I4/mmm,id:mp-7881} |
| RD_184287229573_000 | computation | Reference Data From Materials Project: {formula:B5Mo2,spaceGroup:R-3m,id:mp-7229} |
| RD_184293510907_000 | computation | Reference Data From Materials Project: {formula:Tm(NiP)2,spaceGroup:I4/mmm,id:mp-570100} |
| RD_184298093539_000 | computation | Reference Data From Materials Project: {formula:CdGe2O5,spaceGroup:P-1,id:mp-7762} |
| RD_184298713325_000 | computation | Reference Data From Materials Project: {formula:Ba2HoTaO6,spaceGroup:Fm-3m,id:mp-13001} |
| RD_184306693613_000 | computation | Reference Data From Materials Project: {formula:PaIr3,spaceGroup:Pm-3m,id:mp-30741} |
| RD_184326167838_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_184340330678_000 | computation | Reference Data From Materials Project: {formula:V5CoO12,spaceGroup:C2,id:mp-761587} |
| RD_184349716907_000 | computation | CoFe in AFLOW crystal prototype A3B5_cI16_229_b_ac. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_184352777612_000 | computation | Reference Data From Materials Project: {formula:NaCa4Ti4Nb(SiO5)5,spaceGroup:P1,id:mp-720204} |
| RD_184360054309_000 | computation | Reference Data From Materials Project: {formula:ZrInPt2,spaceGroup:Fm-3m,id:mp-571310} |
| RD_184370947571_000 | computation | Reference Data From Materials Project: {formula:Li7(NiO2)8,spaceGroup:P-1,id:mp-690528} |
| RD_184394081736_000 | computation | Reference Data From Materials Project: {formula:KMnAs,spaceGroup:P4/nmm,id:mp-21847} |
| RD_184399997940_000 | computation | Reference Data From Materials Project: {formula:Mg2Fe2O5,spaceGroup:P1,id:mp-705864} |
| RD_184406966637_000 | computation | Reference Data From Materials Project: {formula:Li3Mn5(CuO6)2,spaceGroup:C2,id:mp-849464} |
| RD_184409353684_000 | computation | Reference Data From Materials Project: {formula:HoTaO4,spaceGroup:P4/mmm,id:mp-34380} |
| RD_184413288760_000 | computation | Reference Data From Materials Project: {formula:Zr2H16SN3(O2F3)3,spaceGroup:C2/m,id:mp-696994} |
| RD_184418133904_000 | computation | Reference Data From Materials Project: {formula:Cu3OF5,spaceGroup:P1,id:mp-760679} |
| RD_184428138901_000 | computation | Reference Data From Materials Project: {formula:Ta2N,spaceGroup:P-3m1,id:mp-10196} |
| RD_184430081941_000 | computation | Reference Data From Materials Project: {formula:H2W2O7,spaceGroup:Fdd2,id:mp-625571} |
| RD_184434544245_000 | computation | Reference Data From Materials Project: {formula:NaTi2O3,spaceGroup:P6_3/mcm,id:mp-754699} |
| RD_184509787894_000 | computation | Reference Data From Materials Project: {formula:KAg2PS4,spaceGroup:I-42m,id:mp-12532} |
| RD_184511426552_000 | computation | Reference Data From Materials Project: {formula:BaPd5,spaceGroup:P6/mmm,id:mp-2606} |
| RD_184522558861_000 | computation | AlNi in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_184531936228_000 | computation | Reference Data From Materials Project: {formula:Pr2TlCd,spaceGroup:Fm-3m,id:mp-861594} |
| RD_184548721130_000 | computation | Reference Data From Materials Project: {formula:Ga(MoSe2)4,spaceGroup:F-43m,id:mp-5584} |
| RD_184558871399_000 | computation | Reference Data From Materials Project: {formula:P3RuH18C6(SO)6,spaceGroup:C2/c,id:mp-698364} |
| RD_184562332708_000 | computation | Reference Data From Materials Project: {formula:Lu2GeO5,spaceGroup:C2/c,id:mp-768388} |
| RD_184581375785_000 | computation | Reference Data From Materials Project: {formula:ZrCl3,spaceGroup:P-31m,id:mp-569391} |
| RD_184597444108_000 | computation | Reference Data From Materials Project: {formula:CaGdHg2,spaceGroup:Fm-3m,id:mp-867315} |
| RD_184601337820_000 | computation | Reference Data From Materials Project: {formula:Li5MnCr3O8,spaceGroup:P6_3mc,id:mp-765322} |
| RD_184623225576_000 | computation | Reference Data From Materials Project: {formula:Na3CuO2,spaceGroup:P2_1/c,id:mp-755530} |
| RD_184633947837_000 | computation | Reference Data From Materials Project: {formula:LiTaGeO5,spaceGroup:C2/c,id:mp-6478} |
| RD_184674171509_000 | computation | Reference Data From Materials Project: {formula:Mg17Al12,spaceGroup:I-43m,id:mp-2151} |
| RD_184679561460_000 | computation | Reference Data From Materials Project: {formula:FeH10S2NO11,spaceGroup:P2_1/c,id:mp-746791} |
| RD_184688567835_000 | computation | Reference Data From Materials Project: {formula:AlPt,spaceGroup:Pm-3m,id:mp-10903} |
| RD_184693573577_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_184700400107_000 | computation | Reference Data From Materials Project: {formula:CaZnSn,spaceGroup:P6_3mc,id:mp-31160} |
| RD_184700844736_000 | computation | Reference Data From Materials Project: {formula:Cu2PdAu,spaceGroup:Fm-3m,id:mp-862256} |
| RD_184706496181_000 | computation | Reference Data From Materials Project: {formula:NaSb,spaceGroup:P2_1/c,id:mp-7944} |
| RD_184716092066_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ag, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10597) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_184717005374_000 | computation | Reference Data From Materials Project: {formula:Mn3TeO8,spaceGroup:C2/m,id:mp-774019} |
| RD_184718493750_000 | computation | Reference Data From Materials Project: {formula:Cr4(PO4)3,spaceGroup:P-1,id:mp-540460} |
| RD_184728612945_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:C2,id:mp-625081} |
| RD_184736232693_000 | computation | Reference Data From Materials Project: {formula:Si4H2O9,spaceGroup:Fdd2,id:mp-627867} |
| RD_184756266705_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_164_d_ad (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_184768059528_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:C2/c,id:mp-540132} |
| RD_184771359278_000 | computation | Reference Data From Materials Project: {formula:RbAg4I5,spaceGroup:P1,id:mp-676391} |
| RD_184796262849_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-762984} |
| RD_184798277663_000 | computation | Reference Data From Materials Project: {formula:Zr2SN2,spaceGroup:P6_3/mmc,id:mp-11583} |
| RD_184798326367_000 | computation | Reference Data From Materials Project: {formula:MnV(P2O7)2,spaceGroup:P1,id:mp-774043} |
| RD_184842193624_000 | computation | Reference Data From Materials Project: {formula:Nd23Cd4Rh7,spaceGroup:P6_3mc,id:mp-567916} |
| RD_184850709645_000 | computation | MgSn in AFLOW crystal prototype A2B_hP6_194_ac_d (Ni2In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_184852692411_000 | computation | Reference Data From Materials Project: {formula:LiFePHO5,spaceGroup:P-1,id:mp-771864} |
| RD_184869439229_000 | computation | Reference Data From Materials Project: {formula:LiPd3,spaceGroup:Pm-3m,id:mp-861936} |
| RD_184891199217_000 | computation | Reference Data From Materials Project: {formula:BaAlBO3F2,spaceGroup:P6_3/m,id:mp-10510} |
| RD_184897258277_000 | computation | Reference Data From Materials Project: {formula:CeMg3,spaceGroup:Fm-3m,id:mp-1798} |
| RD_184932103731_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V5O16,spaceGroup:P1,id:mp-777694} |
| RD_184953699819_000 | computation | Reference Data From Materials Project: {formula:Sn15Os3O14,spaceGroup:Cm,id:mp-28456} |
| RD_184958012576_000 | computation | Reference Data From Materials Project: {formula:LuHg,spaceGroup:Pm-3m,id:mp-2522} |
| RD_184962626868_000 | computation | Reference Data From Materials Project: {formula:CdN6,spaceGroup:Pcab,id:mp-570471} |
| RD_184964553195_000 | computation | Reference Data From Materials Project: {formula:MnAl,spaceGroup:P4/mmm,id:mp-771} |
| RD_184971071116_000 | computation | Reference Data From Materials Project: {formula:Li2SnBO4,spaceGroup:P2_1/c,id:mp-770833} |
| RD_184974806935_000 | computation | Reference Data From Materials Project: {formula:Na6H2Pd(S2O7)2,spaceGroup:I4_1/a,id:mp-707021} |
| RD_184979083237_000 | computation | Reference Data From Materials Project: {formula:KNiIO6,spaceGroup:P312,id:mp-557733} |
| RD_184983441258_000 | computation | Reference Data From Materials Project: {formula:Mn3Cr2Te3O16,spaceGroup:Cm,id:mp-773319} |
| RD_184988200458_000 | computation | Reference Data From Materials Project: {formula:CsAcTe2,spaceGroup:Fm-3m,id:mp-867341} |
| RD_185000684421_000 | computation | Reference Data From Materials Project: {formula:CoSn(PO4)2,spaceGroup:P2_1/m,id:mp-863848} |
| RD_185004987899_000 | computation | Reference Data From Materials Project: {formula:YB6,spaceGroup:Pm-3m,id:mp-2203} |
| RD_185009738561_000 | computation | Reference Data From Materials Project: {formula:NaAsSe2,spaceGroup:Pcab,id:mp-27374} |
| RD_185013786472_000 | computation | Reference Data From Materials Project: {formula:Ce2Sm2O7,spaceGroup:Fd-3m,id:mp-752400} |
| RD_185014644744_000 | computation | Reference Data From Materials Project: {formula:K3GePCO7,spaceGroup:P2_1/m,id:mp-756801} |
| RD_185014786529_000 | computation | HW in AFLOW crystal prototype A6B_mC28_12_6i_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_185061452347_000 | computation | Reference Data From Materials Project: {formula:Ba5(Bi2O3)7,spaceGroup:P1,id:mp-676617} |
| RD_185062714645_000 | computation | Reference Data From Materials Project: {formula:Li3V4P9O32,spaceGroup:P-42_1c,id:mp-705002} |
| RD_185071269300_000 | computation | Reference Data From Materials Project: {formula:Pr(GeRu)2,spaceGroup:I4/mmm,id:mp-569607} |
| RD_185079430480_000 | computation | Reference Data From Materials Project: {formula:Li2Fe4Si4O13,spaceGroup:P-1,id:mp-761705} |
| RD_185081904938_000 | computation | Reference Data From Materials Project: {formula:Gd2In,spaceGroup:P6_3/mmc,id:mp-638079} |
| RD_185089097775_000 | computation | Reference Data From Materials Project: {formula:Ba3LiTi5(SbO7)3,spaceGroup:P1,id:mp-695259} |
| RD_185093439347_000 | computation | Reference Data From Materials Project: {formula:RbNaCr2O7,spaceGroup:P2_1/c,id:mp-704546} |
| RD_185093895418_000 | computation | Reference Data From Materials Project: {formula:Rb3Mo15Se17,spaceGroup:P6_3/m,id:mp-28539} |
| RD_185094055600_000 | computation | Reference Data From Materials Project: {formula:Na2Zr12B2I5Cl23,spaceGroup:Pc,id:mp-532604} |
| RD_185095845749_000 | computation | Reference Data From Materials Project: {formula:Li3In(BO3)2,spaceGroup:P2_1/c,id:mp-556799} |
| RD_185101851219_000 | computation | Reference Data From Materials Project: {formula:Dy2SeO2,spaceGroup:P-3m1,id:mp-769284} |
| RD_185105445354_000 | computation | Reference Data From Materials Project: {formula:BaCuBi,spaceGroup:P6_3/mmc,id:mp-31145} |
| RD_185114502884_000 | computation | Reference Data From Materials Project: {formula:Na5Mn2O8,spaceGroup:Pnma,id:mp-849237} |
| RD_185123646163_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)4,spaceGroup:Cc,id:mp-757306} |
| RD_185146072321_000 | computation | Reference Data From Materials Project: {formula:VNi3(PO4)4,spaceGroup:Pm,id:mp-775192} |
| RD_185169690603_000 | computation | Reference Data From Materials Project: {formula:LiMo2(PO4)3,spaceGroup:P-1,id:mp-32047} |
| RD_185184657404_000 | computation | Reference Data From Materials Project: {formula:Ca3(Cu2Sn)4,spaceGroup:P6_3mc,id:mp-570710} |
| RD_185194484244_000 | computation | Reference Data From Materials Project: {formula:Dy2TeO2,spaceGroup:I4/mmm,id:mp-16037} |
| RD_185197350272_000 | computation | Reference Data From Materials Project: {formula:UAu2,spaceGroup:P6/mmm,id:mp-12072} |
| RD_185217001775_000 | computation | Reference Data From Materials Project: {formula:LiVCo3(PO4)6,spaceGroup:R3,id:mp-770142} |
| RD_185224324647_000 | computation | Reference Data From Materials Project: {formula:In2AsSe,spaceGroup:I2_12_12_1,id:mp-676682} |
| RD_185235095550_000 | computation | Reference Data From Materials Project: {formula:Th2Hg,spaceGroup:I4/mcm,id:mp-30723} |
| RD_185236304014_000 | computation | Reference Data From Materials Project: {formula:Li4V2C4SO16,spaceGroup:Fddd,id:mp-777070} |
| RD_185242238522_000 | computation | Reference Data From Materials Project: {formula:Be2Nb,spaceGroup:Fd-3m,id:mp-2028} |
| RD_185252375338_000 | computation | Reference Data From Materials Project: {formula:HfP2O7,spaceGroup:Pa3,id:mp-770092} |
| RD_185254626698_000 | computation | Reference Data From Materials Project: {formula:Mg6Ni16As7,spaceGroup:Fm-3m,id:mp-21587} |
| RD_185267227719_000 | computation | Reference Data From Materials Project: {formula:AlBPbO4,spaceGroup:Pmnb,id:mp-559276} |
| RD_185267532371_000 | computation | Reference Data From Materials Project: {formula:Li2Co3NiO8,spaceGroup:P6_3mc,id:mp-769860} |
| RD_185267784873_000 | computation | Reference Data From Materials Project: {formula:Zn9Fe15O32,spaceGroup:P1,id:mp-769416} |
| RD_185280323450_000 | computation | Reference Data From Materials Project: {formula:Ba3Bi2TeO9,spaceGroup:P-3c1,id:mp-556407} |
| RD_185281254714_000 | computation | Reference Data From Materials Project: {formula:LuSb,spaceGroup:Fm-3m,id:mp-516} |
| RD_185284526481_000 | computation | CaZn in AFLOW crystal prototype AB2_oI12_74_e_h (KHg2/CeCu2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_185294194234_000 | computation | Reference Data From Materials Project: {formula:LiV(SO4)2,spaceGroup:P1,id:mp-772380} |
| RD_185296997254_000 | computation | Reference Data From Materials Project: {formula:RbNaO,spaceGroup:P4/nmm,id:mp-8453} |
| RD_185313348098_000 | computation | Reference Data From Materials Project: {formula:Sm2SnS5,spaceGroup:Pmcb,id:mp-7355} |
| RD_185316518606_000 | computation | Reference Data From Materials Project: {formula:MgNiSb,spaceGroup:F-43m,id:mp-15778} |
| RD_185327987006_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_185339859661_000 | computation | Reference Data From Materials Project: {formula:CsIn(PO3)4,spaceGroup:Pa3,id:mp-16464} |
| RD_185348646728_000 | computation | Reference Data From Materials Project: {formula:Li4(CuO2)3,spaceGroup:Cm,id:mp-758475} |
| RD_185360332105_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_380863932603_000 and ClusterEnergyAndForces_7atom_Si__TE_380863932603_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_185376207961_000 | computation | Reference Data From Materials Project: {formula:RbBe2BO3F2,spaceGroup:R32,id:mp-7323} |
| RD_185388934415_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(CO3)4,spaceGroup:P1,id:mp-767064} |
| RD_185416105603_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3SnO8,spaceGroup:P4_32_12,id:mp-774276} |
| RD_185421640675_000 | computation | Reference Data From Materials Project: {formula:CaH4NClO5,spaceGroup:Pbca,id:mp-720586} |
| RD_185436755539_000 | computation | Reference Data From Materials Project: {formula:BaC2,spaceGroup:I4/mmm,id:mp-1735} |
| RD_185453270917_000 | computation | Reference Data From Materials Project: {formula:Ta,spaceGroup:Fm-3m,id:mp-6986} |
| RD_185471484930_000 | computation | Reference Data From Materials Project: {formula:Li2TiVO4,spaceGroup:I-4m2,id:mp-769874} |
| RD_185477511932_000 | computation | Reference Data From Materials Project: {formula:CeZrO4,spaceGroup:P2_13,id:mp-4843} |
| RD_185489401309_000 | computation | Reference Data From Materials Project: {formula:Rb3ClO,spaceGroup:Pm-3m,id:mp-754892} |
| RD_185491031741_000 | computation | Reference Data From Materials Project: {formula:Na3V2(PO4)3,spaceGroup:P2_1/c,id:mp-764131} |
| RD_185497913587_000 | computation | Reference Data From Materials Project: {formula:Cs5CeCu2(NO2)12,spaceGroup:Pn3,id:mp-583424} |
| RD_185514286272_000 | computation | Reference Data From Materials Project: {formula:ZrTe,spaceGroup:P6_3/mmc,id:mp-569544} |
| RD_185514338388_000 | computation | Reference Data From Materials Project: {formula:Nd2PbSe4,spaceGroup:I-42d,id:mp-675100} |
| RD_185515123324_000 | computation | Reference Data From Materials Project: {formula:Sr2Si,spaceGroup:Pmnb,id:mp-1106} |
| RD_185515136293_000 | computation | Reference Data From Materials Project: {formula:Li2AlRh,spaceGroup:F-43m,id:mp-30820} |
| RD_185545576419_000 | computation | Reference Data From Materials Project: {formula:Na7(Cu6S5)2,spaceGroup:P2/m,id:mp-28807} |
| RD_185548168593_000 | computation | Reference Data From Materials Project: {formula:Na2Si2O5,spaceGroup:I4_1/a,id:mp-557290} |
| RD_185571113242_000 | computation | Reference Data From Materials Project: {formula:YbHgPb,spaceGroup:P6_3/mmc,id:mp-571493} |
| RD_185575530084_000 | computation | Reference Data From Materials Project: {formula:PmGaAu2,spaceGroup:Fm-3m,id:mp-862905} |
| RD_185576975855_000 | computation | Reference Data From Materials Project: {formula:Ba4Br6O,spaceGroup:P4_2/nmc,id:mp-752424} |
| RD_185578423152_000 | computation | Reference Data From Materials Project: {formula:SrHfO3,spaceGroup:P4/mbm,id:mp-550908} |
| RD_185600741896_000 | computation | Reference Data From Materials Project: {formula:Yb2Ni12P7,spaceGroup:P-6,id:mp-542003} |
| RD_185652080759_000 | computation | Reference Data From Materials Project: {formula:Cu2PHO5,spaceGroup:Pmnn,id:mp-510654} |
| RD_185659897030_000 | computation | Reference Data From Materials Project: {formula:MnAlCu2,spaceGroup:Fm-3m,id:mp-3574} |
| RD_185663494769_000 | computation | Reference Data From Materials Project: {formula:Li2TlAu,spaceGroup:Fm-3m,id:mp-865711} |
| RD_185676759950_000 | computation | Reference Data From Materials Project: {formula:Mn5Ge2,spaceGroup:Imcb,id:mp-632686} |
| RD_185690285345_000 | computation | Reference Data From Materials Project: {formula:YbKS2,spaceGroup:R-3m,id:mp-15787} |
| RD_185691964462_000 | computation | Reference Data From Materials Project: {formula:MgTl,spaceGroup:Pm-3m,id:mp-11498} |
| RD_185693379879_000 | computation | Reference Data From Materials Project: {formula:V2Te2O9,spaceGroup:Fdd2,id:mp-649905} |
| RD_185703540027_000 | computation | Reference Data From Materials Project: {formula:Mn(IO3)2,spaceGroup:P2_12_12_1,id:mp-771591} |
| RD_185709216009_000 | computation | Reference Data From Materials Project: {formula:Er2Si2O7,spaceGroup:C2/m,id:mp-7064} |
| RD_185713020111_000 | computation | Reference Data From Materials Project: {formula:BaLaMgBiO6,spaceGroup:F-43m,id:mp-41414} |
| RD_185717900026_000 | computation | Reference Data From Materials Project: {formula:Li9Sb3P8O29,spaceGroup:P-3c1,id:mp-776589} |
| RD_185727577103_000 | computation | Reference Data From Materials Project: {formula:Ba2CoMoO6,spaceGroup:Fm-3m,id:mp-18967} |
| RD_185732543839_000 | computation | Reference Data From Materials Project: {formula:Li3AlNiO4,spaceGroup:I4_1/a,id:mp-770491} |
| RD_185744382698_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3CoO8,spaceGroup:R-3m,id:mp-771920} |
| RD_185753003926_000 | computation | Reference Data From Materials Project: {formula:SmAl7Au3,spaceGroup:R-3c,id:mp-16626} |
| RD_185757568783_000 | computation | Reference Data From Materials Project: {formula:Tm(ClO4)3,spaceGroup:P6_3/m,id:mp-778001} |
| RD_185768719739_000 | computation | Reference Data From Materials Project: {formula:K4CoMo4O15,spaceGroup:P-3,id:mp-705153} |
| RD_185771955802_000 | computation | Reference Data From Materials Project: {formula:K9Bi(PS4)4,spaceGroup:P2_122_1,id:mp-554554} |
| RD_185797859478_000 | computation | Reference Data From Materials Project: {formula:SrLa7TiGa7O24,spaceGroup:C2,id:mp-720505} |
| RD_185836895021_000 | computation | Reference Data From Materials Project: {formula:TaNi3,spaceGroup:P2_1/m,id:mp-569776} |
| RD_185843166597_000 | computation | Reference Data From Materials Project: {formula:Mg3Sb2,spaceGroup:P-3m1,id:mp-2646} |
| RD_185849268867_000 | computation | Reference Data From Materials Project: {formula:Yb3SiO,spaceGroup:Pnam,id:mp-557794} |
| RD_185849487546_000 | computation | Reference Data From Materials Project: {formula:Tb2Bi2O7,spaceGroup:Fd-3m,id:mp-769673} |
| RD_185860838359_000 | computation | Reference Data From Materials Project: {formula:CCl2O,spaceGroup:I4_1/a,id:mp-27727} |
| RD_185862101367_000 | computation | Reference Data From Materials Project: {formula:CaZn3,spaceGroup:P6_3/mmc,id:mp-680531} |
| RD_185864016440_000 | computation | OTi 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_185880211231_000 | computation | Reference Data From Materials Project: {formula:Hg3Se3O10,spaceGroup:P2_1,id:mp-542115} |
| RD_185889929010_000 | computation | Reference Data From Materials Project: {formula:La5MgRe3O16,spaceGroup:P-1,id:mp-699243} |
| RD_185915498017_000 | computation | Reference Data From Materials Project: {formula:Fe2NiO4,spaceGroup:P1,id:mp-699378} |
| RD_185925011694_000 | computation | Reference Data From Materials Project: {formula:YBr3,spaceGroup:P6_3/mmc,id:mp-865605} |
| RD_185927571263_000 | computation | Reference Data From Materials Project: {formula:MnN,spaceGroup:Fm-3m,id:mp-6933} |
| RD_185950115760_000 | computation | Reference Data From Materials Project: {formula:Tl3BO3,spaceGroup:P6_3/m,id:mp-4584} |
| RD_185955066018_000 | computation | Reference Data From Materials Project: {formula:Ga3Pt5,spaceGroup:Cmmm,id:mp-30663} |
| RD_185958193758_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:P1,id:mp-778861} |
| RD_185962151901_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Pbcn,id:mp-776624} |
| RD_185970820163_000 | computation | Reference Data From Materials Project: {formula:LiCuS,spaceGroup:Pn2_1m,id:mp-867689} |
| RD_185977713681_000 | computation | Reference Data From Materials Project: {formula:ZnNi3C,spaceGroup:Pm-3m,id:mp-16290} |
| RD_185998412189_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_186003861237_000 | computation | Reference Data From Materials Project: {formula:K2Hg3(GeSe4)2,spaceGroup:Cc2e,id:mp-17307} |
| RD_186011313052_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567534} |
| RD_186012094207_000 | computation | Reference Data From Materials Project: {formula:NaMnTe2,spaceGroup:P3m1,id:mp-12682} |
| RD_186021626178_000 | computation | Reference Data From Materials Project: {formula:Na2FeCoF7,spaceGroup:C2/c,id:mp-573058} |
| RD_186088586938_000 | computation | Reference Data From Materials Project: {formula:K2LiInAs2,spaceGroup:Ccme,id:mp-505431} |
| RD_186102845487_000 | computation | Reference Data From Materials Project: {formula:CsFeS2,spaceGroup:Immm,id:mp-505632} |
| RD_186111894411_000 | computation | Reference Data From Materials Project: {formula:Hg3TeO6,spaceGroup:Ia-3d,id:mp-557953} |
| RD_186114041346_000 | computation | Reference Data From Materials Project: {formula:CeO2,spaceGroup:Fm-3m,id:mp-20194} |
| RD_186123932261_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_186157460606_000 | computation | Reference Data From Materials Project: {formula:LuSiAu,spaceGroup:P-6m2,id:mp-9024} |
| RD_186173690818_000 | computation | Reference Data From Materials Project: {formula:Li5Sc2Fe3(SiO3)10,spaceGroup:C2,id:mp-775172} |
| RD_186183638177_000 | computation | Reference Data From Materials Project: {formula:NaCu3O4,spaceGroup:P4_122,id:mp-773466} |
| RD_186213776082_000 | computation | Reference Data From Materials Project: {formula:CsCuS4,spaceGroup:P2_12_12_1,id:mp-18003} |
| RD_186218392367_000 | computation | Reference Data From Materials Project: {formula:Er2O3,spaceGroup:Ia3,id:mp-679} |
| RD_186218780289_000 | computation | Reference Data From Materials Project: {formula:PbI2,spaceGroup:P3m1,id:mp-580202} |
| RD_186230835112_000 | computation | Reference Data From Materials Project: {formula:SrMn5(SO4)6,spaceGroup:P-3,id:mp-579014} |
| RD_186255284081_000 | computation | Reference Data From Materials Project: {formula:FeSb,spaceGroup:P6_3/mmc,id:mp-2619} |
| RD_186260874696_000 | computation | Reference Data From Materials Project: {formula:KNd(PO3)4,spaceGroup:C2/c,id:mp-559977} |
| RD_186290444756_000 | computation | Reference Data From Materials Project: {formula:Li5Cr2Cu5O12,spaceGroup:C2,id:mp-773227} |
| RD_186291401011_000 | computation | Reference Data From Materials Project: {formula:As4S3,spaceGroup:Pcmn,id:mp-557321} |
| RD_186301795134_000 | computation | Reference Data From Materials Project: {formula:B12H21C4S2I,spaceGroup:P2_1/c,id:mp-849805} |
| RD_186313730604_000 | computation | Reference Data From Materials Project: {formula:Ho(Bi3O5)4,spaceGroup:I23,id:mp-769405} |
| RD_186332717054_000 | computation | Reference Data From Materials Project: {formula:ThB6,spaceGroup:Pm-3m,id:mp-1756} |
| RD_186374651636_000 | computation | Reference Data From Materials Project: {formula:CsLi3Cl4,spaceGroup:Ccmm,id:mp-571666} |
| RD_186395713523_000 | computation | Reference Data From Materials Project: {formula:VSb3(PO4)6,spaceGroup:R3,id:mp-775206} |
| RD_186398152530_000 | computation | Reference Data From Materials Project: {formula:BaCuF4,spaceGroup:Ccm2_1,id:mp-12268} |
| RD_186410135781_000 | computation | Reference Data From Materials Project: {formula:Li3MnCu3O8,spaceGroup:R-3m,id:mp-780643} |
| RD_186412584033_000 | computation | Reference Data From Materials Project: {formula:PtPbF6,spaceGroup:R-3m,id:mp-20458} |
| RD_186421913584_000 | computation | Reference Data From Materials Project: {formula:CaBiO3,spaceGroup:P2_1/c,id:mp-755893} |
| RD_186429225233_000 | computation | Reference Data From Materials Project: {formula:Ca3Mn2(SiO4)3,spaceGroup:Ia-3d,id:mp-19597} |
| RD_186440599946_000 | computation | Reference Data From Materials Project: {formula:K2Hg(CN)4,spaceGroup:Fd-3m,id:mp-6051} |
| RD_186441144279_000 | computation | Reference Data From Materials Project: {formula:Na2MoC3SeN3,spaceGroup:I4_1/amd,id:mp-683943} |
| RD_186442103347_000 | computation | Reference Data From Materials Project: {formula:KAuBr4,spaceGroup:P2_1/c,id:mp-29694} |
| RD_186445955268_000 | computation | Reference Data From Materials Project: {formula:ErAg(PSe3)2,spaceGroup:P-31c,id:mp-13384} |
| RD_186460690152_000 | computation | Reference Data From Materials Project: {formula:Y2Zr9O22,spaceGroup:Pm,id:mp-675231} |
| RD_186505841469_000 | computation | Reference Data From Materials Project: {formula:Rb7Th2(P2Se7)3,spaceGroup:P-1,id:mp-585963} |
| RD_186507671793_000 | computation | Reference Data From Materials Project: {formula:Ho2IrRh,spaceGroup:Fm-3m,id:mp-864625} |
| RD_186512960726_000 | computation | Reference Data From Materials Project: {formula:H5NO2,spaceGroup:P2_1/c,id:mp-625108} |
| RD_186520647168_000 | computation | Reference Data From Materials Project: {formula:Na2Zn2O3,spaceGroup:P2_1/c,id:mp-8086} |
| RD_186541146079_000 | computation | Reference Data From Materials Project: {formula:Pm2LiAl,spaceGroup:Fm-3m,id:mp-861948} |
| RD_186547735561_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4SnO8,spaceGroup:C2/m,id:mp-769833} |
| RD_186579473147_000 | computation | Reference Data From Materials Project: {formula:NaSbO3,spaceGroup:Fd-3m,id:mp-20011} |
| RD_186585611817_000 | computation | Reference Data From Materials Project: {formula:La2Al2I,spaceGroup:P6_3/mmc,id:mp-29986} |
| RD_186590990917_000 | computation | OSi in AFLOW crystal prototype A2B_cI72_230_g_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_186603851544_000 | computation | Reference Data From Materials Project: {formula:ZnSe,spaceGroup:F-43m,id:mp-1190} |
| RD_186610373518_000 | computation | Reference Data From Materials Project: {formula:CsIn3O5,spaceGroup:Pmnb,id:mp-559213} |
| RD_186615361422_000 | computation | Reference Data From Materials Project: {formula:Ti2Cu(PO4)3,spaceGroup:R-3c,id:mp-772797} |
| RD_186616396468_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:P2_1/c,id:mp-26299} |
| RD_186628420458_000 | computation | Reference Data From Materials Project: {formula:Li7Mn8(BO3)8,spaceGroup:P1,id:mp-778813} |
| RD_186633004767_000 | computation | Reference Data From Materials Project: {formula:Cd(BO2)2,spaceGroup:R3c,id:mp-780282} |
| RD_186637500087_000 | computation | Reference Data From Materials Project: {formula:YbCO3,spaceGroup:Pnma,id:mp-755213} |
| RD_186640096915_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_521354771927_000 and ClusterEnergyAndForces_4atom_Si__TE_521354771927_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_186641667656_000 | computation | Reference Data From Materials Project: {formula:Fe4OF8,spaceGroup:Cc,id:mp-774992} |
| RD_186649558883_000 | computation | Reference Data From Materials Project: {formula:Mg3B7ClO13,spaceGroup:F-43c,id:mp-23617} |
| RD_186657713264_000 | computation | Reference Data From Materials Project: {formula:BaS,spaceGroup:Fm-3m,id:mp-1500} |
| RD_186695156719_000 | computation | Reference Data From Materials Project: {formula:Fe(IO3)3,spaceGroup:P6_3,id:mp-24993} |
| RD_186709545823_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:P-1,id:mp-761658} |
| RD_186716697052_000 | computation | Reference Data From Materials Project: {formula:Si3Cl8,spaceGroup:F-43c,id:mp-27189} |
| RD_186724200639_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_186724560342_000 | computation | Reference Data From Materials Project: {formula:Hg2TeBr3,spaceGroup:P2_1/c,id:mp-570125} |
| RD_186748550100_000 | computation | Reference Data From Materials Project: {formula:Li4Ti5Fe3O16,spaceGroup:Cm,id:mp-777591} |
| RD_186817295938_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_186821330336_000 | computation | Reference Data From Materials Project: {formula:NpSi2,spaceGroup:I4_1/amd,id:mp-21298} |
| RD_186845025307_000 | computation | Reference Data From Materials Project: {formula:Sc2MnSe4,spaceGroup:Fd-3m,id:mp-14928} |
| RD_186863222015_000 | computation | Reference Data From Materials Project: {formula:Mo2RuSe4,spaceGroup:P-1,id:mp-675462} |
| RD_186867173832_000 | computation | Reference Data From Materials Project: {formula:PuClO,spaceGroup:P4/nmm,id:mp-27981} |
| RD_186888217727_000 | computation | Reference Data From Materials Project: {formula:K2Mg3P4(H5O6)4,spaceGroup:P2_1/c,id:mp-758504} |
| RD_186898923683_000 | computation | Reference Data From Materials Project: {formula:VGaPt,spaceGroup:F-43m,id:mp-961688} |
| RD_186899656853_000 | computation | Reference Data From Materials Project: {formula:NdGe2Ir,spaceGroup:Immm,id:mp-542593} |
| RD_186919110032_000 | computation | Si 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_186940811318_000 | computation | Reference Data From Materials Project: {formula:Tm2RuPt,spaceGroup:Fm-3m,id:mp-866119} |
| RD_186948018604_000 | computation | Reference Data From Materials Project: {formula:Ag2H21N7(ClO4)2,spaceGroup:P1,id:mp-686742} |
| RD_186978795247_000 | computation | Reference Data From Materials Project: {formula:CaTm2O4,spaceGroup:Pnam,id:mp-754410} |
| RD_186989343973_000 | computation | Reference Data From Materials Project: {formula:Lu2MgGe2,spaceGroup:P4/mbm,id:mp-865129} |
| RD_186998449332_000 | computation | Reference Data From Materials Project: {formula:LiV2CrO6,spaceGroup:C2/m,id:mp-849360} |
| RD_187006611731_000 | computation | Reference Data From Materials Project: {formula:TaHO3,spaceGroup:I4_1/amd,id:mp-33753} |
| RD_187029751479_000 | computation | Reference Data From Materials Project: {formula:Pr3Tl,spaceGroup:Pm-3m,id:mp-693} |
| RD_187033250792_000 | computation | Reference Data From Materials Project: {formula:TlW3Br7,spaceGroup:Pnnn,id:mp-530709} |
| RD_187036972089_000 | computation | Reference Data From Materials Project: {formula:ErPaO4,spaceGroup:I4_1/amd,id:mp-675871} |
| RD_187052184553_000 | computation | Hf in AFLOW crystal prototype A_hP3_191_ad. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_187056048926_000 | computation | Reference Data From Materials Project: {formula:Ge2Mo,spaceGroup:Pmnb,id:mp-13688} |
| RD_187064071052_000 | computation | Reference Data From Materials Project: {formula:Rb2CuPb(NO2)6,spaceGroup:Fm3,id:mp-22515} |
| RD_187073484074_000 | computation | Reference Data From Materials Project: {formula:Cu3Mo2(HO5)2,spaceGroup:P2_1/c,id:mp-743820} |
| RD_187088980394_000 | computation | Reference Data From Materials Project: {formula:NaAcTe2,spaceGroup:Fm-3m,id:mp-865081} |
| RD_187122343763_000 | computation | Reference Data From Materials Project: {formula:GaFe3,spaceGroup:Pm-3m,id:mp-19870} |
| RD_187144709944_000 | computation | F in AFLOW crystal prototype A_mC8_15_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_187158242091_000 | computation | Reference Data From Materials Project: {formula:FeO2,spaceGroup:I4_1/amd,id:mp-25517} |
| RD_187159703106_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Co, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-54) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_187180976034_000 | computation | Reference Data From Materials Project: {formula:Tb4Se3N2,spaceGroup:C2/m,id:mp-30291} |
| RD_187185643713_000 | computation | Reference Data From Materials Project: {formula:Fe12PbO19,spaceGroup:P6_3/mmc,id:mp-566646} |
| RD_187186750105_000 | computation | Reference Data From Materials Project: {formula:Fe7Se8,spaceGroup:P3_121,id:mp-540702} |
| RD_187199359931_000 | computation | Reference Data From Materials Project: {formula:LiMnV(PO4)3,spaceGroup:P-1,id:mp-770143} |
| RD_187200307112_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:P2_1/c,id:mp-32054} |
| RD_187217301313_000 | computation | MgO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_187218244355_000 | computation | Reference Data From Materials Project: {formula:LiV2OF5,spaceGroup:C2,id:mp-778300} |
| RD_187222271906_000 | computation | Reference Data From Materials Project: {formula:PaInCu2,spaceGroup:Fm-3m,id:mp-862823} |
| RD_187238598095_000 | computation | Reference Data From Materials Project: {formula:RbNbO3,spaceGroup:P-1,id:mp-3283} |
| RD_187268130945_000 | computation | Reference Data From Materials Project: {formula:LiMnH6O7,spaceGroup:P6_3mc,id:mp-25568} |
| RD_187292467797_000 | computation | Reference Data From Materials Project: {formula:Mg3(AsO4)2,spaceGroup:P2_1/c,id:mp-770734} |
| RD_187310509712_000 | computation | Reference Data From Materials Project: {formula:K6MgO4,spaceGroup:P6_3mc,id:mp-12171} |
| RD_187332227284_000 | computation | Reference Data From Materials Project: {formula:ZrOs,spaceGroup:Pm-3m,id:mp-11541} |
| RD_187332267395_000 | computation | Reference Data From Materials Project: {formula:IrSe2,spaceGroup:Pmcn,id:mp-1361} |
| RD_187333261067_000 | computation | Reference Data From Materials Project: {formula:Th(SiAu)2,spaceGroup:I4/mmm,id:mp-16250} |
| RD_187333438906_000 | computation | Reference Data From Materials Project: {formula:LiNi5P3O13,spaceGroup:P-1,id:mp-868623} |
| RD_187337184396_000 | computation | Reference Data From Materials Project: {formula:Ba6Mn5O16,spaceGroup:Cmce,id:mp-510224} |
| RD_187340482309_000 | computation | Reference Data From Materials Project: {formula:Li2SnAu,spaceGroup:F-43m,id:mp-30405} |
| RD_187345531557_000 | computation | Reference Data From Materials Project: {formula:BaLaBr5,spaceGroup:P2_1/m,id:mp-754494} |
| RD_187358215709_000 | computation | Reference Data From Materials Project: {formula:Ti2CoIr,spaceGroup:Fm-3m,id:mp-861639} |
| RD_187420483843_000 | computation | B in AFLOW crystal prototype A_hR12_166_2h (alpha-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_187422665266_000 | computation | Reference Data From Materials Project: {formula:Er5Bi3,spaceGroup:Pnma,id:mp-31466} |
| RD_187424593512_000 | computation | Reference Data From Materials Project: {formula:MgCu4Sn,spaceGroup:F-43m,id:mp-3676} |
| RD_187425679827_000 | computation | Reference Data From Materials Project: {formula:Al3Ni2,spaceGroup:P-3m1,id:mp-1057} |
| RD_187435937595_000 | computation | Reference Data From Materials Project: {formula:CaY2O4,spaceGroup:Cmcm,id:mp-756468} |
| RD_187468287584_000 | computation | Reference Data From Materials Project: {formula:Sr3GaN3,spaceGroup:P6_3/m,id:mp-7191} |
| RD_187531802473_000 | computation | Reference Data From Materials Project: {formula:BaH2O3,spaceGroup:P2_1/m,id:mp-642649} |
| RD_187543892211_000 | computation | Reference Data From Materials Project: {formula:YbV4O8,spaceGroup:P2_1/c,id:mp-18801} |
| RD_187588891361_000 | computation | Reference Data From Materials Project: {formula:K3Pu(H3O4)2,spaceGroup:P2_1/c,id:mp-554651} |
| RD_187603005718_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-555782} |
| RD_187613523274_000 | computation | Reference Data From Materials Project: {formula:ZrP2NCl11,spaceGroup:Cmce,id:mp-570966} |
| RD_187637040611_000 | computation | Reference Data From Materials Project: {formula:K3AuSe13,spaceGroup:P2/c,id:mp-28606} |
| RD_187640958205_000 | computation | Reference Data From Materials Project: {formula:Tb5AgS8,spaceGroup:I-4,id:mp-33449} |
| RD_187653460688_000 | computation | Reference Data From Materials Project: {formula:Ni3Ge,spaceGroup:Pm-3m,id:mp-21008} |
| RD_187656315029_000 | computation | Reference Data From Materials Project: {formula:K2Co2(SO4)3,spaceGroup:P2_13,id:mp-31523} |
| RD_187670762352_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2OF5,spaceGroup:F222,id:mp-868529} |
| RD_187678890880_000 | computation | Reference Data From Materials Project: {formula:Bi3O5,spaceGroup:C2/c,id:mp-753707} |
| RD_187681379744_000 | computation | OTi in AFLOW crystal prototype AB2_hP3_164_a_d (omega Phase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_187699697036_000 | computation | Reference Data From Materials Project: {formula:ErP,spaceGroup:Fm-3m,id:mp-1144} |
| RD_187701896377_000 | computation | Reference Data From Materials Project: {formula:NaTe3,spaceGroup:P-3c1,id:mp-28478} |
| RD_187714557222_000 | computation | Reference Data From Materials Project: {formula:Ba(BiPd)2,spaceGroup:P2_1/m,id:mp-571599} |
| RD_187723002757_000 | computation | Reference Data From Materials Project: {formula:Ca2ZnRh,spaceGroup:Fm-3m,id:mp-867854} |
| RD_187751069372_000 | computation | Reference Data From Materials Project: {formula:Nd2(Al3Co)3,spaceGroup:Cmcm,id:mp-640880} |
| RD_187753349091_000 | computation | Reference Data From Materials Project: {formula:RbSi2Mo3P6O25,spaceGroup:P-31c,id:mp-705894} |
| RD_187754459407_000 | computation | Reference Data From Materials Project: {formula:DySe,spaceGroup:P6_3mc,id:mp-7132} |
| RD_187770177770_000 | computation | Reference Data From Materials Project: {formula:Y3GaCo3,spaceGroup:Cmcm,id:mp-21491} |
| RD_187775425521_000 | computation | Reference Data From Materials Project: {formula:Ce2Ga12Pd,spaceGroup:P4/nbm,id:mp-568885} |
| RD_187787914135_000 | computation | Reference Data From Materials Project: {formula:SmAlF5,spaceGroup:P1,id:mp-674357} |
| RD_187825890177_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_187833674129_000 | computation | Reference Data From Materials Project: {formula:Te3P2O11,spaceGroup:P2_1/c,id:mp-3764} |
| RD_187834499039_000 | computation | Reference Data From Materials Project: {formula:YSnAu2,spaceGroup:Fm-3m,id:mp-865514} |
| RD_187839050458_000 | computation | Reference Data From Materials Project: {formula:Sc2Ni12P7,spaceGroup:P-6,id:mp-3084} |
| RD_187871807933_000 | computation | Reference Data From Materials Project: {formula:CeIr2,spaceGroup:Fd-3m,id:mp-582} |
| RD_187892770422_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-778319} |
| RD_187917128274_000 | computation | Reference Data From Materials Project: {formula:SrCr10O15,spaceGroup:Cmce,id:mp-19505} |
| RD_187917955527_000 | computation | Reference Data From Materials Project: {formula:SmDyO3,spaceGroup:Pnma,id:mp-756452} |
| RD_187918701933_000 | computation | Reference Data From Materials Project: {formula:Tb4Mo4O11,spaceGroup:Pmcb,id:mp-32040} |
| RD_187920069617_000 | computation | Reference Data From Materials Project: {formula:Sb2F7,spaceGroup:P2_1/m,id:mp-28062} |
| RD_187955377296_000 | computation | Reference Data From Materials Project: {formula:CoCN2,spaceGroup:P6_3/mmc,id:mp-567767} |
| RD_187962583468_000 | computation | Reference Data From Materials Project: {formula:Ba3Zr6BeCl18,spaceGroup:R-3c,id:mp-569563} |
| RD_187986851872_000 | computation | Reference Data From Materials Project: {formula:TiZnCo2,spaceGroup:Fm-3m,id:mp-865898} |
| RD_187998353340_000 | computation | Reference Data From Materials Project: {formula:Tl2Mo4O13,spaceGroup:Pbca,id:mp-648007} |
| RD_188011200580_000 | computation | Reference Data From Materials Project: {formula:BCl(OF2)2,spaceGroup:Cc,id:mp-754459} |
| RD_188012569348_000 | computation | Reference Data From Materials Project: {formula:Na2WO4,spaceGroup:Fd-3m,id:mp-18803} |
| RD_188014464001_000 | computation | Reference Data From Materials Project: {formula:Sr2GeN2,spaceGroup:P4_2/mbc,id:mp-29089} |
| RD_188015682216_000 | computation | Reference Data From Materials Project: {formula:Sr6GaN5,spaceGroup:P6_3/mcm,id:mp-18635} |
| RD_188023867586_000 | computation | Reference Data From Materials Project: {formula:InPt3C,spaceGroup:Pm-3m,id:mp-20796} |
| RD_188026585112_000 | computation | Reference Data From Materials Project: {formula:RuClF8,spaceGroup:Pbcb,id:mp-28437} |
| RD_188033435147_000 | computation | Reference Data From Materials Project: {formula:Si3H9N,spaceGroup:P-1,id:mp-24026} |
| RD_188043976539_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-625807} |
| RD_188047862243_000 | computation | Reference Data From Materials Project: {formula:FeGeRu2,spaceGroup:Fm-3m,id:mp-865191} |
| RD_188055559432_000 | computation | Reference Data From Materials Project: {formula:Sr3(FeO3)2,spaceGroup:I4/mmm,id:mp-18924} |
| RD_188080489596_000 | computation | Reference Data From Materials Project: {formula:Ti2InC,spaceGroup:P6_3/mmc,id:mp-20315} |
| RD_188085579069_000 | computation | Reference Data From Materials Project: {formula:CaZnGe,spaceGroup:P6_3/mmc,id:mp-16263} |
| RD_188121305478_000 | computation | Reference Data From Materials Project: {formula:ScFeSi,spaceGroup:Pmnb,id:mp-22701} |
| RD_188142960121_000 | computation | Reference Data From Materials Project: {formula:MgTi3Nb2(PbO3)6,spaceGroup:P-3m1,id:mp-677094} |
| RD_188183323189_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)4,spaceGroup:P2_1,id:mp-868347} |
| RD_188186847243_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:C2/c,id:mp-767990} |
| RD_188187659511_000 | computation | Reference Data From Materials Project: {formula:Ni(RhO2)2,spaceGroup:I4_1/amd,id:mp-636519} |
| RD_188196288086_000 | computation | Reference Data From Materials Project: {formula:K2SO4,spaceGroup:Cmcm,id:mp-677242} |
| RD_188198106039_000 | computation | Reference Data From Materials Project: {formula:CsAuCl3,spaceGroup:Pm-3m,id:mp-23026} |
| RD_188209036556_000 | computation | Reference Data From Materials Project: {formula:P(HO)4,spaceGroup:Pbnb,id:mp-27278} |
| RD_188211758607_000 | computation | Reference Data From Materials Project: {formula:AlInS3,spaceGroup:P6_1,id:mp-504482} |
| RD_188222545605_000 | computation | Reference Data From Materials Project: {formula:ZrP,spaceGroup:Fm-3m,id:mp-930} |
| RD_188233280795_000 | computation | Reference Data From Materials Project: {formula:KSrPO4,spaceGroup:Pmnb,id:mp-17975} |
| RD_188259841019_000 | computation | Reference Data From Materials Project: {formula:NiO2,spaceGroup:Immm,id:mp-714876} |
| RD_188260133268_000 | computation | Reference Data From Materials Project: {formula:LiAg5F12,spaceGroup:Cmmm,id:mp-753279} |
| RD_188277473296_000 | computation | Reference Data From Materials Project: {formula:ScZnCu2,spaceGroup:Fm-3m,id:mp-867896} |
| RD_188294673728_000 | computation | Reference Data From Materials Project: {formula:Cu3(OF)2,spaceGroup:P2_1/c,id:mp-760120} |
| RD_188296062534_000 | computation | Reference Data From Materials Project: {formula:V3Fe2Te(PO4)6,spaceGroup:R3,id:mp-776747} |
| RD_188297293110_000 | computation | Reference Data From Materials Project: {formula:Ag5Te2Cl,spaceGroup:P2_1/c,id:mp-569467} |
| RD_188303900342_000 | computation | Reference Data From Materials Project: {formula:LiSbAu,spaceGroup:F-43m,id:mp-12564} |
| RD_188333906113_000 | computation | Reference Data From Materials Project: {formula:Eu2Ca(CuO3)2,spaceGroup:C2/c,id:mp-561024} |
| RD_188336262414_000 | computation | Reference Data From Materials Project: {formula:Ta2ZnO6,spaceGroup:Pcnb,id:mp-17765} |
| RD_188352269865_000 | computation | Reference Data From Materials Project: {formula:La11(Ni2Ge3)2,spaceGroup:C2/m,id:mp-627405} |
| RD_188354066434_000 | computation | Reference Data From Materials Project: {formula:KNa(BH4)2,spaceGroup:P3m1,id:mp-571414} |
| RD_188361498138_000 | computation | Reference Data From Materials Project: {formula:CoCu2O3,spaceGroup:Pnmm,id:mp-504858} |
| RD_188385246920_000 | computation | Reference Data From Materials Project: {formula:TbRh2,spaceGroup:Fd-3m,id:mp-1310} |
| RD_188387511670_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:P2_1/c,id:mp-762298} |
| RD_188415753246_000 | computation | Reference Data From Materials Project: {formula:Na3VSO3,spaceGroup:R3c,id:mp-565254} |
| RD_188460796405_000 | computation | Reference Data From Materials Project: {formula:Li4V3Co3(SnO8)2,spaceGroup:P1,id:mp-775715} |
| RD_188477681559_000 | computation | Reference Data From Materials Project: {formula:Li3P,spaceGroup:P6_3/mmc,id:mp-736} |
| RD_188511959217_000 | computation | Reference Data From Materials Project: {formula:Li7ZrO6,spaceGroup:R3,id:mp-937761} |
| RD_188515619972_000 | computation | Reference Data From Materials Project: {formula:LiPr(SO4)2,spaceGroup:P2_1/c,id:mp-559719} |
| RD_188537579749_000 | computation | Reference Data From Materials Project: {formula:PuAs,spaceGroup:Pm-3m,id:mp-20773} |
| RD_188541159447_000 | computation | Reference Data From Materials Project: {formula:H13Se2N3O8,spaceGroup:Cc,id:mp-708034} |
| RD_188552547314_000 | computation | Reference Data From Materials Project: {formula:Tm(MnSn)6,spaceGroup:P6/mmm,id:mp-4298} |
| RD_188582107564_000 | computation | MgSn in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_188613255471_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_188620025004_000 | computation | Reference Data From Materials Project: {formula:LiFe2(SiO4)2,spaceGroup:P1,id:mp-762762} |
| RD_188626633710_000 | computation | Reference Data From Materials Project: {formula:Li4Co3Cu3(TeO8)2,spaceGroup:P1,id:mp-766631} |
| RD_188627901626_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:P6_3,id:mp-765890} |
| RD_188631495865_000 | computation | Reference Data From Materials Project: {formula:HoGa5Co,spaceGroup:P4/mmm,id:mp-4856} |
| RD_188648697914_000 | computation | Reference Data From Materials Project: {formula:Sm3AlC,spaceGroup:Pm-3m,id:mp-7144} |
| RD_188655783518_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_188665864279_000 | computation | Reference Data From Materials Project: {formula:YbCo2,spaceGroup:Fd-3m,id:mp-281} |
| RD_188681247983_000 | computation | Reference Data From Materials Project: {formula:AsS4N5F6,spaceGroup:P2/c,id:mp-560180} |
| RD_188683551329_000 | computation | Reference Data From Materials Project: {formula:Gd2CdSe4,spaceGroup:I-42d,id:mp-677132} |
| RD_188686710629_000 | computation | Reference Data From Materials Project: {formula:Th2Se5,spaceGroup:Pcnb,id:mp-2392} |
| RD_188705697130_000 | computation | Reference Data From Materials Project: {formula:Na8(NiO2)9,spaceGroup:P-1,id:mp-765671} |
| RD_188708248489_000 | computation | Reference Data From Materials Project: {formula:CrPO4F,spaceGroup:P-1,id:mp-849535} |
| RD_188711047281_000 | computation | Reference Data From Materials Project: {formula:V(PO3)3,spaceGroup:P2_12_12_1,id:mp-32443} |
| RD_188719587093_000 | computation | Reference Data From Materials Project: {formula:Ac2HgGe,spaceGroup:Fm-3m,id:mp-861872} |
| RD_188731417029_000 | computation | Reference Data From Materials Project: {formula:NaSbF6,spaceGroup:Fm-3m,id:mp-5955} |
| RD_188739034077_000 | computation | Reference Data From Materials Project: {formula:Li4V2Fe3Ni3O16,spaceGroup:Cm,id:mp-762456} |
| RD_188750190553_000 | computation | Reference Data From Materials Project: {formula:Pr2Ti3(ClO4)2,spaceGroup:Pnab,id:mp-554363} |
| RD_188750948838_000 | computation | Reference Data From Materials Project: {formula:Li2FePCO7,spaceGroup:P2_1/c,id:mp-770167} |
| RD_188768871763_000 | computation | Reference Data From Materials Project: {formula:NdNi2B2C,spaceGroup:I4/mmm,id:mp-6102} |
| RD_188770648297_000 | computation | Reference Data From Materials Project: {formula:SnP4H8N2O13,spaceGroup:P-1,id:mp-603633} |
| RD_188780791357_000 | computation | Reference Data From Materials Project: {formula:Sr4RhO6,spaceGroup:R-3c,id:mp-557481} |
| RD_188791315982_000 | computation | Reference Data From Materials Project: {formula:Mg10FeO11,spaceGroup:P-1,id:mp-761768} |
| RD_188794399779_000 | computation | FeNb in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_188804750485_000 | computation | Reference Data From Materials Project: {formula:Pr8Sb2S15,spaceGroup:I4_1cd,id:mp-554935} |
| RD_188813901857_000 | computation | Reference Data From Materials Project: {formula:EuCs2KCl6,spaceGroup:Fm-3m,id:mp-579605} |
| RD_188818765432_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2B2O7,spaceGroup:P2_1/c,id:mp-779057} |
| RD_188819137047_000 | computation | Reference Data From Materials Project: {formula:SrZnSi,spaceGroup:P6_3/mmc,id:mp-9556} |
| RD_188820214555_000 | computation | Reference Data From Materials Project: {formula:Na5Al3F14,spaceGroup:P4/mnc,id:mp-4752} |
| RD_188836466074_000 | computation | Reference Data From Materials Project: {formula:Na3FeAsCO7,spaceGroup:P2_1/m,id:mp-771494} |
| RD_188846311573_000 | computation | Reference Data From Materials Project: {formula:NaSm3SiS7,spaceGroup:P6_3,id:mp-12485} |
| RD_188856402083_000 | computation | Reference Data From Materials Project: {formula:Ti2Mn3Te3O16,spaceGroup:Cm,id:mp-769872} |
| RD_188864242272_000 | computation | Reference Data From Materials Project: {formula:Ba2TaCrO6,spaceGroup:P6_3/mmc,id:mp-31630} |
| RD_188864933137_000 | computation | Reference Data From Materials Project: {formula:Na3Mg2P5O16,spaceGroup:P2/c,id:mp-555005} |
| RD_188868070337_000 | computation | Reference Data From Materials Project: {formula:Ba4Mn3O10,spaceGroup:Cmce,id:mp-18791} |
| RD_188891455259_000 | computation | Reference Data From Materials Project: {formula:Zr3(SiCu)4,spaceGroup:Immm,id:mp-10244} |
| RD_188902138207_000 | computation | Reference Data From Materials Project: {formula:Li3PWCO7,spaceGroup:P2_1/m,id:mp-25656} |
| RD_188902380198_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_188913397821_000 | computation | Reference Data From Materials Project: {formula:K3Nb3(BO6)2,spaceGroup:P-62m,id:mp-15248} |
| RD_188920662865_000 | computation | Reference Data From Materials Project: {formula:MnNbGe,spaceGroup:P-62m,id:mp-9951} |
| RD_188930049864_000 | computation | Reference Data From Materials Project: {formula:Li2VF6,spaceGroup:P4/mnc,id:mp-777078} |
| RD_188961488125_000 | computation | Reference Data From Materials Project: {formula:Rb2V2Cu(PO6)2,spaceGroup:P2_1/c,id:mp-565480} |
| RD_188978639634_000 | computation | Reference Data From Materials Project: {formula:Cs7Ni4F15,spaceGroup:P2_1/c,id:mp-650451} |
| RD_188983318948_000 | computation | Reference Data From Materials Project: {formula:P2Pb3O8,spaceGroup:C2/m,id:mp-553956} |
| RD_188990985962_000 | computation | Reference Data From Materials Project: {formula:FeSn,spaceGroup:P6/mmm,id:mp-21260} |
| RD_189001956768_000 | computation | Reference Data From Materials Project: {formula:ThIr,spaceGroup:Ccmm,id:mp-12774} |
| RD_189008127158_000 | computation | Reference Data From Materials Project: {formula:La2O3,spaceGroup:P-3m1,id:mp-1968} |
| RD_189062520605_000 | computation | Reference Data From Materials Project: {formula:Ca(BiO2)2,spaceGroup:C2/c,id:mp-558751} |
| RD_189075354375_000 | computation | Reference Data From Materials Project: {formula:ScPd,spaceGroup:Pm-3m,id:mp-2781} |
| RD_189078231302_000 | computation | Reference Data From Materials Project: {formula:Nd3NbO7,spaceGroup:Pbnm,id:mp-557763} |
| RD_189086177064_000 | computation | Reference Data From Materials Project: {formula:CsAsF4,spaceGroup:P2_1,id:mp-5707} |
| RD_189086342273_000 | computation | Reference Data From Materials Project: {formula:Sc5As3,spaceGroup:Pcmn,id:mp-505002} |
| RD_189095487596_000 | computation | Reference Data From Materials Project: {formula:ScInPt2,spaceGroup:Fm-3m,id:mp-20521} |
| RD_189111448104_000 | computation | Reference Data From Materials Project: {formula:K3Ba7Ti10(O9F)3,spaceGroup:P4mm,id:mp-39699} |
| RD_189116196059_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:Cmcm,id:mp-510748} |
| RD_189126876965_000 | computation | Reference Data From Materials Project: {formula:Sn(WO3)18,spaceGroup:Pmmn,id:mp-705699} |
| RD_189146489139_000 | computation | Reference Data From Materials Project: {formula:KNiAu3(CN)6,spaceGroup:P312,id:mp-567861} |
| RD_189162742914_000 | computation | Reference Data From Materials Project: {formula:Mn5Cu(PO4)6,spaceGroup:R3,id:mp-773506} |
| RD_189171197795_000 | computation | Reference Data From Materials Project: {formula:Bi4O5F2,spaceGroup:P2_1,id:mp-761704} |
| RD_189175765636_000 | computation | Reference Data From Materials Project: {formula:HPbClO,spaceGroup:Pcmn,id:mp-696701} |
| RD_189230067841_000 | computation | Reference Data From Materials Project: {formula:Al2NiCl8,spaceGroup:C2/c,id:mp-605912} |
| RD_189238237649_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P-6m2,id:mp-604884} |
| RD_189244797403_000 | computation | Reference Data From Materials Project: {formula:LuCdPd2,spaceGroup:Fm-3m,id:mp-866207} |
| RD_189247101850_000 | computation | Reference Data From Materials Project: {formula:VPt3,spaceGroup:I4/mmm,id:mp-2705} |
| RD_189256425938_000 | computation | Reference Data From Materials Project: {formula:Ag8S,spaceGroup:F-43m,id:mp-28963} |
| RD_189261280661_000 | computation | Reference Data From Materials Project: {formula:Sc3Si4Ni11,spaceGroup:P6_3/mmc,id:mp-27918} |
| RD_189288265750_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:P4_2/mnm,id:mp-2657} |
| RD_189337832928_000 | computation | Reference Data From Materials Project: {formula:Li4V5O9F,spaceGroup:P1,id:mp-765520} |
| RD_189344333478_000 | computation | Reference Data From Materials Project: {formula:K2UP2(H2O5)2,spaceGroup:P2_1,id:mp-722535} |
| RD_189345584169_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:C2/m,id:mp-778828} |
| RD_189354767996_000 | computation | Reference Data From Materials Project: {formula:Cr3GaN,spaceGroup:Pm-3m,id:mp-3000} |
| RD_189354802390_000 | computation | Reference Data From Materials Project: {formula:Tl3PbCl5,spaceGroup:P4_1,id:mp-30519} |
| RD_189395697309_000 | computation | Reference Data From Materials Project: {formula:Na2O,spaceGroup:Fm-3m,id:mp-2352} |
| RD_189407637519_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P-1,id:mp-769496} |
| RD_189425567486_000 | computation | Reference Data From Materials Project: {formula:Al7FeCu2,spaceGroup:P4/mnc,id:mp-4689} |
| RD_189428140982_000 | computation | Reference Data From Materials Project: {formula:Ni5(TeO6)2,spaceGroup:C2,id:mp-770004} |
| RD_189461618781_000 | computation | CsNa in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_189476955772_000 | computation | Reference Data From Materials Project: {formula:Y2AlNi2,spaceGroup:Immm,id:mp-604516} |
| RD_189495023420_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_189520136616_000 | computation | Reference Data From Materials Project: {formula:Mn4OF6,spaceGroup:P6_3mc,id:mp-767169} |
| RD_189522891567_000 | computation | Reference Data From Materials Project: {formula:Ca2CoW,spaceGroup:F-43m,id:mp-631696} |
| RD_189539634038_000 | computation | Reference Data From Materials Project: {formula:Ce5Ga3,spaceGroup:I4/mcm,id:mp-542328} |
| RD_189540309333_000 | computation | Reference Data From Materials Project: {formula:Li2FeNi3O8,spaceGroup:R-3m,id:mp-770790} |
| RD_189557969792_000 | computation | Reference Data From Materials Project: {formula:Na3V2P2O8F3,spaceGroup:Pnnm,id:mp-694937} |
| RD_189581301705_000 | computation | Reference Data From Materials Project: {formula:Nb2Cd2O7,spaceGroup:Fd-3m,id:mp-5472} |
| RD_189588508426_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_189593366820_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3OF7,spaceGroup:Pm,id:mp-764907} |
| RD_189644600003_000 | computation | Reference Data From Materials Project: {formula:BiP2O7,spaceGroup:C2/c,id:mp-25940} |
| RD_189669544723_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_189683258218_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:P-1,id:mp-779914} |
| RD_189696714261_000 | computation | Reference Data From Materials Project: {formula:Nd3U(ClO2)3,spaceGroup:P6_3/m,id:mp-558533} |
| RD_189720812113_000 | computation | Reference Data From Materials Project: {formula:NpCo2,spaceGroup:Fd-3m,id:mp-310} |
| RD_189726337381_000 | computation | AlU in AFLOW crystal prototype A3B_cP4_221_c_a (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_189738078435_000 | computation | Reference Data From Materials Project: {formula:Y(CoSi)2,spaceGroup:I4/mmm,id:mp-5129} |
| RD_189744719592_000 | computation | Reference Data From Materials Project: {formula:Mg3Ir,spaceGroup:P6_3/mmc,id:mp-30739} |
| RD_189753936174_000 | computation | Reference Data From Materials Project: {formula:USb2Pd,spaceGroup:P4/nmm,id:mp-4207} |
| RD_189762437248_000 | computation | Reference Data From Materials Project: {formula:Sb3Rh,spaceGroup:Im3,id:mp-2395} |
| RD_189769920880_000 | computation | Reference Data From Materials Project: {formula:Cd2Fe(CN)6,spaceGroup:P-31m,id:mp-570514} |
| RD_189773319549_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:C2/c,id:mp-504214} |
| RD_189787726794_000 | computation | Reference Data From Materials Project: {formula:TbBa2BiO6,spaceGroup:C2/m,id:mp-552191} |
| RD_189799202705_000 | computation | Reference Data From Materials Project: {formula:K2H6Pt,spaceGroup:Fm-3m,id:mp-643279} |
| RD_189802829444_000 | computation | Reference Data From Materials Project: {formula:Mn2VFe3(PO4)6,spaceGroup:R3,id:mp-767701} |
| RD_189813163530_000 | computation | Reference Data From Materials Project: {formula:La4B2CI5,spaceGroup:C2/m,id:mp-672196} |
| RD_189824387472_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:P3m1,id:mp-34978} |
| RD_189829116488_000 | computation | Reference Data From Materials Project: {formula:AgP2H8SN7O2,spaceGroup:P2_1/c,id:mp-696992} |
| RD_189849825786_000 | computation | Reference Data From Materials Project: {formula:Rb2MnCl6,spaceGroup:Fm-3m,id:mp-571648} |
| RD_189850995122_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(PO4)2,spaceGroup:P-1,id:mp-761573} |
| RD_189868355532_000 | computation | Reference Data From Materials Project: {formula:Zr2Si,spaceGroup:I4/mcm,id:mp-1278} |
| RD_189879806273_000 | computation | Reference Data From Materials Project: {formula:NiAsRh,spaceGroup:P4/nmm,id:mp-19768} |
| RD_189883500425_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 6 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_6atom_Si__TE_935312109968_000 and ClusterEnergyAndForces_6atom_Si__TE_935312109968_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_189892262315_000 | computation | Reference Data From Materials Project: {formula:RbCuCl3,spaceGroup:C2/c,id:mp-568857} |
| RD_189910382395_000 | computation | Reference Data From Materials Project: {formula:SrCuP2O7,spaceGroup:P2_1/c,id:mp-14931} |
| RD_189923203267_000 | computation | Reference Data From Materials Project: {formula:Nb4GaS8,spaceGroup:F-43m,id:mp-4139} |
| RD_189953465786_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P6_5,id:mp-758542} |
| RD_189960872037_000 | computation | Reference Data From Materials Project: {formula:Nb5Pt3O,spaceGroup:P6_3/mcm,id:mp-17525} |
| RD_189979763250_000 | computation | Reference Data From Materials Project: {formula:CdInGaS4,spaceGroup:P3m1,id:mp-624929} |
| RD_189981309808_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-849233} |
| RD_189983191634_000 | computation | Reference Data From Materials Project: {formula:KPr(SO4)2,spaceGroup:P-1,id:mp-554057} |
| RD_190010063367_000 | computation | Reference Data From Materials Project: {formula:CsCaF3,spaceGroup:Pm-3m,id:mp-7104} |
| RD_190012879029_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-778415} |
| RD_190017472471_000 | computation | MnPd in AFLOW crystal prototype AB3_tI16_139_e_cde. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_190035726946_000 | computation | Reference Data From Materials Project: {formula:Li2In,spaceGroup:Cmcm,id:mp-31324} |
| RD_190041324876_000 | computation | Reference Data From Materials Project: {formula:SmHIClO13,spaceGroup:P2_1/c,id:mp-779015} |
| RD_190051708048_000 | computation | Reference Data From Materials Project: {formula:Nb3GeS6,spaceGroup:P6_3/mcm,id:mp-867739} |
| RD_190055712193_000 | computation | Reference Data From Materials Project: {formula:Sr4IrO6,spaceGroup:R-3c,id:mp-9039} |
| RD_190070466251_000 | computation | Reference Data From Materials Project: {formula:SmCuO2,spaceGroup:R-3m,id:mp-13695} |
| RD_190082465017_000 | computation | Reference Data From Materials Project: {formula:Yb4Br6O,spaceGroup:P6_3mc,id:mp-850213} |
| RD_190100468518_000 | computation | Reference Data From Materials Project: {formula:Li4Cu(PO4)2,spaceGroup:P2_1/c,id:mp-26223} |
| RD_190108367156_000 | computation | Reference Data From Materials Project: {formula:Cs3Cu2Br5,spaceGroup:Pnma,id:mp-582423} |
| RD_190108874922_000 | computation | Reference Data From Materials Project: {formula:BaSe,spaceGroup:Fm-3m,id:mp-1253} |
| RD_190116276803_000 | computation | Reference Data From Materials Project: {formula:SnSe,spaceGroup:Cmcm,id:mp-628773} |
| RD_190148577904_000 | computation | Reference Data From Materials Project: {formula:Ce2(Zn2Ge)3,spaceGroup:P-62m,id:mp-11665} |
| RD_190154765164_000 | computation | Reference Data From Materials Project: {formula:Cr2S3,spaceGroup:P3,id:mp-849083} |
| RD_190183357080_000 | computation | HV in AFLOW crystal prototype AB2_mC6_12_a_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_190191202430_000 | computation | Reference Data From Materials Project: {formula:MgZnAg2,spaceGroup:Fm-3m,id:mp-11236} |
| RD_190210948649_000 | computation | Reference Data From Materials Project: {formula:AlRe,spaceGroup:Pm-3m,id:mp-10908} |
| RD_190215495819_000 | computation | Reference Data From Materials Project: {formula:Cs2SiSe4,spaceGroup:C2/m,id:mp-637251} |
| RD_190217647888_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:Pc2_1n,id:mp-759793} |
| RD_190222991412_000 | computation | Reference Data From Materials Project: {formula:V2HgO6,spaceGroup:Pcab,id:mp-505654} |
| RD_190252100255_000 | computation | Reference Data From Materials Project: {formula:Hf,spaceGroup:Fm-3m,id:mp-8640} |
| RD_190259919335_000 | computation | Reference Data From Materials Project: {formula:CaB2(H2O3)2,spaceGroup:C2/c,id:mp-696618} |
| RD_190265175116_000 | computation | Reference Data From Materials Project: {formula:As5Pb3S10,spaceGroup:P2_1/c,id:mp-637982} |
| RD_190265305003_000 | computation | Reference Data From Materials Project: {formula:Co7Mo6,spaceGroup:R-3m,id:mp-567747} |
| RD_190292051029_000 | computation | Reference Data From Materials Project: {formula:SeCl4,spaceGroup:P-43n,id:mp-667320} |
| RD_190294876619_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P2_1,id:mp-853160} |
| RD_190298831534_000 | computation | Reference Data From Materials Project: {formula:EuTl(MoO4)2,spaceGroup:Pcnb,id:mp-603081} |
| RD_190302885917_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_190309735743_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:Pmnn,id:mp-684602} |
| RD_190324472848_000 | computation | Reference Data From Materials Project: {formula:Si4P4Ru,spaceGroup:P1,id:mp-14983} |
| RD_190326644461_000 | computation | Reference Data From Materials Project: {formula:Tm(NiGe)2,spaceGroup:I4/mmm,id:mp-4195} |
| RD_190326890761_000 | computation | Reference Data From Materials Project: {formula:Ti13(Fe5O14)3,spaceGroup:P1,id:mp-761678} |
| RD_190327328650_000 | computation | Reference Data From Materials Project: {formula:KB5O8,spaceGroup:Pbca,id:mp-12183} |
| RD_190328398648_000 | computation | Reference Data From Materials Project: {formula:YMgAg,spaceGroup:P-62m,id:mp-30737} |
| RD_190331213069_000 | computation | Reference Data From Materials Project: {formula:SrMn5(SO4)6,spaceGroup:P-3,id:mp-579014} |
| RD_190352188016_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-680114} |
| RD_190354187643_000 | computation | Reference Data From Materials Project: {formula:Ba7Ru4Br2O15,spaceGroup:R-3m,id:mp-556877} |
| RD_190358547389_000 | computation | Reference Data From Materials Project: {formula:YCuAs2,spaceGroup:P4/nmm,id:mp-10991} |
| RD_190363520233_000 | computation | Reference Data From Materials Project: {formula:La2Al2I,spaceGroup:P6_3/mmc,id:mp-29986} |
| RD_190374019712_000 | computation | NaSn in AFLOW crystal prototype A15B4_cI76_220_ae_c (Cu15Si4). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_190374279537_000 | computation | Reference Data From Materials Project: {formula:Mn2Al4Si5O18,spaceGroup:Cccm,id:mp-19477} |
| RD_190401835020_000 | computation | Reference Data From Materials Project: {formula:MoCl3,spaceGroup:C2/m,id:mp-22853} |
| RD_190452223807_000 | computation | Reference Data From Materials Project: {formula:Na3B6NO13,spaceGroup:Pcmn,id:mp-558548} |
| RD_190477247549_000 | computation | Reference Data From Materials Project: {formula:Hf2ReIr,spaceGroup:Fm-3m,id:mp-861978} |
| RD_190477870853_000 | computation | Reference Data From Materials Project: {formula:RbHg11,spaceGroup:Pm-3m,id:mp-11953} |
| RD_190479088686_000 | computation | AlPt in AFLOW crystal prototype AB3_tP16_127_f_egh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_190484474757_000 | computation | Reference Data From Materials Project: {formula:YB2,spaceGroup:P6/mmm,id:mp-1542} |
| RD_190493059217_000 | computation | Reference Data From Materials Project: {formula:H24OsC8(NF3)2,spaceGroup:R-3,id:mp-555945} |
| RD_190494751050_000 | computation | Reference Data From Materials Project: {formula:Li5La3Nb2O12,spaceGroup:Cc,id:mp-774721} |
| RD_190506866930_000 | computation | Reference Data From Materials Project: {formula:UTl3,spaceGroup:Pm-3m,id:mp-21844} |
| RD_190518945632_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-766674} |
| RD_190520240575_000 | computation | Reference Data From Materials Project: {formula:GdMn2O5,spaceGroup:Pmcb,id:mp-703682} |
| RD_190521093020_000 | computation | Reference Data From Materials Project: {formula:MoN,spaceGroup:P6_3mc,id:mp-2811} |
| RD_190521191551_000 | computation | Reference Data From Materials Project: {formula:ScCuO2,spaceGroup:P6_3/mmc,id:mp-3642} |
| RD_190538926435_000 | computation | Reference Data From Materials Project: {formula:UFe3B2,spaceGroup:P6/mmm,id:mp-10065} |
| RD_190574973448_000 | computation | Reference Data From Materials Project: {formula:SbPdSe,spaceGroup:P2_13,id:mp-4368} |
| RD_190583167565_000 | computation | Reference Data From Materials Project: {formula:Nd2NiO4,spaceGroup:I4/mmm,id:mp-19191} |
| RD_190606372532_000 | computation | Reference Data From Materials Project: {formula:K2NaAg3(CN)6,spaceGroup:P-31m,id:mp-6855} |
| RD_190611291058_000 | computation | Reference Data From Materials Project: {formula:Sc29S42,spaceGroup:Cm,id:mp-684978} |
| RD_190626997948_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:C2/c,id:mp-763466} |
| RD_190636075127_000 | computation | Reference Data From Materials Project: {formula:CeVO4,spaceGroup:P2_1/c,id:mp-541244} |
| RD_190644142644_000 | computation | Reference Data From Materials Project: {formula:Ba2YReO6,spaceGroup:Fm-3m,id:mp-6430} |
| RD_190659762180_000 | computation | Reference Data From Materials Project: {formula:Cr3Si,spaceGroup:Pm-3n,id:mp-729} |
| RD_190662619282_000 | computation | Reference Data From Materials Project: {formula:Gd3TaO7,spaceGroup:Pnma,id:mp-770748} |
| RD_190663911415_000 | computation | Reference Data From Materials Project: {formula:TiCo,spaceGroup:Pm-3m,id:mp-823} |
| RD_190667295015_000 | computation | Reference Data From Materials Project: {formula:Al6Cd4SO12,spaceGroup:I-43m,id:mp-9203} |
| RD_190670659207_000 | computation | Reference Data From Materials Project: {formula:BaLaMgNbO6,spaceGroup:F-43m,id:mp-39288} |
| RD_190681213963_000 | computation | Reference Data From Materials Project: {formula:ZrZnCu2,spaceGroup:Fm-3m,id:mp-11366} |
| RD_190681853394_000 | computation | Reference Data From Materials Project: {formula:LiV2O5,spaceGroup:Pnma,id:mp-777667} |
| RD_190682311972_000 | computation | Reference Data From Materials Project: {formula:MnSb3(PO4)6,spaceGroup:R3,id:mp-775465} |
| RD_190709004221_000 | computation | Reference Data From Materials Project: {formula:LuTaRu2,spaceGroup:Fm-3m,id:mp-866125} |
| RD_190711964718_000 | computation | Reference Data From Materials Project: {formula:Sm3Ga,spaceGroup:Pm-3m,id:mp-20366} |
| RD_190718789803_000 | computation | Reference Data From Materials Project: {formula:ScMnO3,spaceGroup:P6_3cm,id:mp-18954} |
| RD_190725296677_000 | computation | Reference Data From Materials Project: {formula:KLaSiSe4,spaceGroup:P2_1,id:mp-861606} |
| RD_190736207424_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3V3Cr2O16,spaceGroup:Cm,id:mp-761458} |
| RD_190759665958_000 | computation | Reference Data From Materials Project: {formula:Ho4Ge9Ir13,spaceGroup:Pmmn,id:mp-30171} |
| RD_190789160761_000 | computation | Reference Data From Materials Project: {formula:Cu3Pd,spaceGroup:Pm-3m,id:mp-580357} |
| RD_190790649406_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P2_1/c,id:mp-765938} |
| RD_190798097304_000 | computation | Reference Data From Materials Project: {formula:CdSO3,spaceGroup:R-3,id:mp-18634} |
| RD_190798355211_000 | computation | Reference Data From Materials Project: {formula:Ce2Y2O7,spaceGroup:Pmmb,id:mp-38950} |
| RD_190798548457_000 | computation | Reference Data From Materials Project: {formula:ZrCuH8(O2F3)2,spaceGroup:P2_1/c,id:mp-720299} |
| RD_190808880869_000 | computation | Reference Data From Materials Project: {formula:Y(SiPt)2,spaceGroup:I4/mmm,id:mp-3999} |
| RD_190850858085_000 | computation | Reference Data From Materials Project: {formula:Ho2Bi2O7,spaceGroup:Fd-3m,id:mp-769229} |
| RD_190868066629_000 | computation | Reference Data From Materials Project: {formula:Gd3SbO7,spaceGroup:C222_1,id:mp-755404} |
| RD_190873120246_000 | computation | Reference Data From Materials Project: {formula:Mg3Bi2,spaceGroup:P-3m1,id:mp-569018} |
| RD_190897832792_000 | computation | Reference Data From Materials Project: {formula:CeSmO2,spaceGroup:R-3m,id:mp-754040} |
| RD_190952507885_000 | computation | Reference Data From Materials Project: {formula:HoAlAg2,spaceGroup:Fm-3m,id:mp-861934} |
| RD_190969162449_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_191005552365_000 | computation | Reference Data From Materials Project: {formula:Fe5B2P,spaceGroup:I4/mcm,id:mp-9913} |
| RD_191007096142_000 | computation | Reference Data From Materials Project: {formula:Na13Ca7S12Cl2O48F,spaceGroup:P1,id:mp-695559} |
| RD_191010224936_000 | computation | Reference Data From Materials Project: {formula:YbSmO3,spaceGroup:Pna2_1,id:mp-752596} |
| RD_191010465306_000 | computation | Reference Data From Materials Project: {formula:Mg7TiH16,spaceGroup:Fm-3m,id:mp-644281} |
| RD_191060341808_000 | computation | Reference Data From Materials Project: {formula:Li2NiP2O7,spaceGroup:P2_1,id:mp-779408} |
| RD_191060655267_000 | computation | Reference Data From Materials Project: {formula:V5As3,spaceGroup:I4/mcm,id:mp-7022} |
| RD_191152763289_000 | computation | Reference Data From Materials Project: {formula:Lu4V4O13,spaceGroup:C2/m,id:mp-690244} |
| RD_191165049993_000 | computation | Reference Data From Materials Project: {formula:KMgH3,spaceGroup:Pm-3m,id:mp-23737} |
| RD_191174479859_000 | computation | Reference Data From Materials Project: {formula:Tl2Pt(CN)4,spaceGroup:P2_1/c,id:mp-621092} |
| RD_191182763219_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2B4PO16,spaceGroup:Fd3,id:mp-780628} |
| RD_191184609797_000 | computation | Reference Data From Materials Project: {formula:AlPt3C,spaceGroup:Pm-3m,id:mp-10040} |
| RD_191187401968_000 | computation | Reference Data From Materials Project: {formula:DyMoO4F,spaceGroup:P2_1/c,id:mp-686909} |
| RD_191192070782_000 | computation | Reference Data From Materials Project: {formula:SrAl7Tl5Si5O24,spaceGroup:P1,id:mp-677001} |
| RD_191192845285_000 | computation | Reference Data From Materials Project: {formula:YB2Ir3,spaceGroup:P6/mmm,id:mp-31098} |
| RD_191219386444_000 | computation | Reference Data From Materials Project: {formula:Li7MnN4,spaceGroup:P-43n,id:mp-5515} |
| RD_191248246905_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(PO4)6,spaceGroup:P-1,id:mp-767568} |
| RD_191254684046_000 | computation | Reference Data From Materials Project: {formula:LiSbF6,spaceGroup:R-3,id:mp-3980} |
| RD_191260786525_000 | computation | Reference Data From Materials Project: {formula:InSb2S4Br,spaceGroup:C2/m,id:mp-559864} |
| RD_191280815558_000 | computation | Reference Data From Materials Project: {formula:CoS2,spaceGroup:Pbca,id:mp-850049} |
| RD_191281008755_000 | computation | ClCs in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_191287422332_000 | computation | Reference Data From Materials Project: {formula:Sr3Er2(BO3)4,spaceGroup:Pna2_1,id:mp-13960} |
| RD_191288856695_000 | computation | Reference Data From Materials Project: {formula:In2Se3,spaceGroup:R-3m,id:mp-20830} |
| RD_191292756791_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_252121465397_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_252121465397_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_191367183715_000 | computation | Reference Data From Materials Project: {formula:Mo2NCl7,spaceGroup:P-1,id:mp-542135} |
| RD_191369083598_000 | computation | Reference Data From Materials Project: {formula:Zr5Sb3,spaceGroup:Pcmn,id:mp-505759} |
| RD_191370372291_000 | computation | Reference Data From Materials Project: {formula:Li4MnV3O12,spaceGroup:P2,id:mp-771802} |
| RD_191393024856_000 | computation | Reference Data From Materials Project: {formula:P4WO12,spaceGroup:C2/c,id:mp-767776} |
| RD_191393649492_000 | computation | Reference Data From Materials Project: {formula:BaLa4TiCr4O15,spaceGroup:P-1,id:mp-744123} |
| RD_191398923143_000 | computation | Reference Data From Materials Project: {formula:Na3Ca(BO2)5,spaceGroup:P-1,id:mp-542719} |
| RD_191406732397_000 | computation | Reference Data From Materials Project: {formula:LuS2,spaceGroup:Fd-3m,id:mp-10195} |
| RD_191419621484_000 | computation | Reference Data From Materials Project: {formula:Sm11Cd45,spaceGroup:F-43m,id:mp-567122} |
| RD_191462452440_000 | computation | Reference Data From Materials Project: {formula:SrSi2,spaceGroup:I4_1/amd,id:mp-1727} |
| RD_191490521578_000 | computation | Reference Data From Materials Project: {formula:CuBi5PbS9,spaceGroup:Pmnb,id:mp-642316} |
| RD_191499716486_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-780165} |
| RD_191504584176_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_191504751097_000 | computation | Reference Data From Materials Project: {formula:ZrN,spaceGroup:Fm-3m,id:mp-1352} |
| RD_191506145460_000 | computation | Reference Data From Materials Project: {formula:HoN,spaceGroup:Fm-3m,id:mp-883} |
| RD_191512358419_000 | computation | Reference Data From Materials Project: {formula:NaLi2N,spaceGroup:Fm-3m,id:mp-10525} |
| RD_191517080685_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:P6_3mc,id:mp-19128} |
| RD_191550759592_000 | computation | Reference Data From Materials Project: {formula:Na6CuP4(H13O15)2,spaceGroup:P-1,id:mp-720337} |
| RD_191562394336_000 | computation | Reference Data From Materials Project: {formula:DyGa3Ni2,spaceGroup:P6/mmm,id:mp-542992} |
| RD_191562883869_000 | computation | Reference Data From Materials Project: {formula:Yb(PO3)3,spaceGroup:R-3,id:mp-583593} |
| RD_191571972123_000 | computation | Reference Data From Materials Project: {formula:Yb2Au,spaceGroup:Pmnb,id:mp-570901} |
| RD_191585993656_000 | computation | Reference Data From Materials Project: {formula:Tm2S3,spaceGroup:P2_1/m,id:mp-2309} |
| RD_191587717775_000 | computation | Reference Data From Materials Project: {formula:Ba6Ga5N,spaceGroup:R-3c,id:mp-16859} |
| RD_191588070135_000 | computation | NU in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_191593688265_000 | computation | Reference Data From Materials Project: {formula:Np(SeO3)2,spaceGroup:P2_1/c,id:mp-772890} |
| RD_191621200324_000 | computation | Reference Data From Materials Project: {formula:K3Co(CN)6,spaceGroup:P2an,id:mp-680493} |
| RD_191632093905_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:C2,id:mp-778923} |
| RD_191647952523_000 | computation | Reference Data From Materials Project: {formula:CsScAsO4F,spaceGroup:Pc2_1n,id:mp-699401} |
| RD_191661479061_000 | computation | Reference Data From Materials Project: {formula:TiSiOs2,spaceGroup:Fm-3m,id:mp-865680} |
| RD_191691221903_000 | computation | Reference Data From Materials Project: {formula:Li3V4FeO8,spaceGroup:C2/m,id:mp-775775} |
| RD_191693627053_000 | computation | Reference Data From Materials Project: {formula:K(USe3)2,spaceGroup:Immm,id:mp-12414} |
| RD_191696735296_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_191706095681_000 | computation | Reference Data From Materials Project: {formula:Sr2C2N3,spaceGroup:P6_3/mmc,id:mp-720995} |
| RD_191707432575_000 | computation | Reference Data From Materials Project: {formula:Bi3(PO5)2,spaceGroup:P1,id:mp-584116} |
| RD_191714931243_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P2aa,id:mp-667363} |
| RD_191746655128_000 | computation | Reference Data From Materials Project: {formula:Zr2P,spaceGroup:Cmmm,id:mp-28511} |
| RD_191747676295_000 | computation | Reference Data From Materials Project: {formula:Hg8Br3O4,spaceGroup:P2_1/c,id:mp-651839} |
| RD_191751985953_000 | computation | Reference Data From Materials Project: {formula:SrCaGe,spaceGroup:Pmnb,id:mp-12418} |
| RD_191760024358_000 | computation | Reference Data From Materials Project: {formula:ThH2,spaceGroup:I4/mmm,id:mp-24291} |
| RD_191772872577_000 | computation | Reference Data From Materials Project: {formula:RbCdAg3(CN)6,spaceGroup:P312,id:mp-568978} |
| RD_191794633478_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2SnO6,spaceGroup:C2/m,id:mp-768028} |
| RD_191810981688_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Co3(SbO8)2,spaceGroup:Cm,id:mp-773988} |
| RD_191841126308_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-765017} |
| RD_191858383425_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:P3_121,id:mp-20893} |
| RD_191866820339_000 | computation | Reference Data From Materials Project: {formula:Dy2Co7B3,spaceGroup:P6/mmm,id:mp-569158} |
| RD_191902619473_000 | computation | Reference Data From Materials Project: {formula:K2O,spaceGroup:Fm-3m,id:mp-971} |
| RD_191905445592_000 | computation | Reference Data From Materials Project: {formula:Na2CoGeO4,spaceGroup:P2_1nm,id:mp-24880} |
| RD_191921402867_000 | computation | Reference Data From Materials Project: {formula:ZrC,spaceGroup:Fm-3m,id:mp-2795} |
| RD_191928981046_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I-4m2,id:mp-600067} |
| RD_191944395428_000 | computation | Reference Data From Materials Project: {formula:K3BAs2,spaceGroup:C2/c,id:mp-9665} |
| RD_191949162403_000 | computation | Reference Data From Materials Project: {formula:Li4V5O9F,spaceGroup:Cm,id:mp-765807} |
| RD_191962351278_000 | computation | Reference Data From Materials Project: {formula:Bi7Mo2(AsO8)3,spaceGroup:Pnca,id:mp-579370} |
| RD_191969314727_000 | computation | Reference Data From Materials Project: {formula:NaTi8O13,spaceGroup:R-3,id:mp-28649} |
| RD_191977521061_000 | computation | Reference Data From Materials Project: {formula:RbSbS2,spaceGroup:P-1,id:mp-10621} |
| RD_191992455168_000 | computation | Reference Data From Materials Project: {formula:Co4SnSb12,spaceGroup:Im3,id:mp-15868} |
| RD_192008841496_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_192041693740_000 | computation | Reference Data From Materials Project: {formula:Fe3O4,spaceGroup:Pmna,id:mp-716052} |
| RD_192054977806_000 | computation | Reference Data From Materials Project: {formula:BaOsO3,spaceGroup:Pm-3m,id:mp-781625} |
| RD_192056118407_000 | computation | Reference Data From Materials Project: {formula:Sc(PO3)3,spaceGroup:I-43d,id:mp-5207} |
| RD_192058621059_000 | computation | Reference Data From Materials Project: {formula:Na3Mn(BO3)2,spaceGroup:P2_1/c,id:mp-773605} |
| RD_192071256544_000 | computation | Reference Data From Materials Project: {formula:InTe,spaceGroup:I4/mcm,id:mp-20320} |
| RD_192110560723_000 | computation | Reference Data From Materials Project: {formula:LiFeF5,spaceGroup:I4_1/a,id:mp-776770} |
| RD_192113711160_000 | computation | Reference Data From Materials Project: {formula:Ho10In20Ni9,spaceGroup:P4/nmm,id:mp-30729} |
| RD_192115938696_000 | computation | Reference Data From Materials Project: {formula:Li3Cr3(PO4)4,spaceGroup:P2_1,id:mp-780336} |
| RD_192126160837_000 | computation | Reference Data From Materials Project: {formula:Pu2HgBi,spaceGroup:Fm-3m,id:mp-861744} |
| RD_192136247662_000 | computation | Reference Data From Materials Project: {formula:Cs2Te(MoO4)3,spaceGroup:P6_3,id:mp-624572} |
| RD_192147492438_000 | computation | Reference Data From Materials Project: {formula:Li4TiCrO6,spaceGroup:C2/c,id:mp-769686} |
| RD_192186455458_000 | computation | Reference Data From Materials Project: {formula:LiMnPO5,spaceGroup:Pnma,id:mp-774433} |
| RD_192212845902_000 | computation | Reference Data From Materials Project: {formula:Li2Mo(PO4)2,spaceGroup:P2_1,id:mp-704197} |
| RD_192233692328_000 | computation | Reference Data From Materials Project: {formula:LiV4O5F7,spaceGroup:P1,id:mp-782707} |
| RD_192245567151_000 | computation | Cd in AFLOW crystal prototype A_hP2_194_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_192250808271_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_3/mcm,id:mp-557211} |
| RD_192267885100_000 | computation | Reference Data From Materials Project: {formula:MnCu2GeS4,spaceGroup:P2_1nm,id:mp-20474} |
| RD_192284677206_000 | computation | Reference Data From Materials Project: {formula:Cs2FeH12(SO7)2,spaceGroup:P2_1/c,id:mp-25752} |
| RD_192287464389_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:Fm-3m,id:mp-753304} |
| RD_192289084904_000 | computation | Reference Data From Materials Project: {formula:GaReAs,spaceGroup:F-43m,id:mp-631572} |
| RD_192293006311_000 | computation | Reference Data From Materials Project: {formula:K2CePCO7,spaceGroup:P2_1/m,id:mp-772782} |
| RD_192300399375_000 | computation | Reference Data From Materials Project: {formula:NaLi2CoPCO7,spaceGroup:P2_1,id:mp-764251} |
| RD_192305136415_000 | computation | Reference Data From Materials Project: {formula:SrUO4,spaceGroup:Pbcm,id:mp-3311} |
| RD_192315056111_000 | computation | Reference Data From Materials Project: {formula:K2MnV4O12,spaceGroup:P2_1/c,id:mp-19228} |
| RD_192317137888_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P1,id:mp-777944} |
| RD_192332749858_000 | computation | Reference Data From Materials Project: {formula:NaVSiO4,spaceGroup:Cmcm,id:mp-770062} |
| RD_192333639716_000 | computation | Reference Data From Materials Project: {formula:CsAlSiO4,spaceGroup:Pmnb,id:mp-561457} |
| RD_192354849265_000 | computation | Reference Data From Materials Project: {formula:Mo(PO4)2,spaceGroup:P2_1/c,id:mp-32119} |
| RD_192367659144_000 | computation | Reference Data From Materials Project: {formula:NaBi(PO3)4,spaceGroup:P2_1/c,id:mp-23621} |
| RD_192370458955_000 | computation | Reference Data From Materials Project: {formula:Hg8Br3O4,spaceGroup:P2_1/c,id:mp-667387} |
| RD_192376414976_000 | computation | Reference Data From Materials Project: {formula:Zn13Fe,spaceGroup:C2/m,id:mp-1722} |
| RD_192376533165_000 | computation | Reference Data From Materials Project: {formula:Tl2Sn(AsS3)2,spaceGroup:P-3,id:mp-6023} |
| RD_192380081119_000 | computation | Reference Data From Materials Project: {formula:BaYCo2O5,spaceGroup:P4/mmm,id:mp-24839} |
| RD_192392456378_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pcmn,id:mp-767447} |
| RD_192401358488_000 | computation | Reference Data From Materials Project: {formula:ScRu,spaceGroup:Pm-3m,id:mp-30867} |
| RD_192411143405_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2,id:mp-765729} |
| RD_192418905589_000 | computation | Reference Data From Materials Project: {formula:Sc2AgIr,spaceGroup:Fm-3m,id:mp-862432} |
| RD_192439013903_000 | computation | Reference Data From Materials Project: {formula:Pd(SeCl3)2,spaceGroup:C2/c,id:mp-28175} |
| RD_192446694020_000 | computation | Reference Data From Materials Project: {formula:Mg(BeAs)2,spaceGroup:P-3m1,id:mp-865185} |
| RD_192450461966_000 | computation | Reference Data From Materials Project: {formula:K2TeH6SeO10,spaceGroup:Cc,id:mp-867184} |
| RD_192456044613_000 | computation | Reference Data From Materials Project: {formula:Nd3SnC,spaceGroup:Pm-3m,id:mp-20423} |
| RD_192473150022_000 | computation | Reference Data From Materials Project: {formula:Ca2VBiO6,spaceGroup:Ccm2_1,id:mp-567358} |
| RD_192480807146_000 | computation | Reference Data From Materials Project: {formula:CaGaBO4,spaceGroup:Ccc2,id:mp-557855} |
| RD_192503164644_000 | computation | Reference Data From Materials Project: {formula:TaGaCo2,spaceGroup:Fm-3m,id:mp-30555} |
| RD_192515400988_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(SbO3)4,spaceGroup:P1,id:mp-772701} |
| RD_192525496687_000 | computation | Reference Data From Materials Project: {formula:NbO2,spaceGroup:I4_1/a,id:mp-557057} |
| RD_192553146539_000 | computation | Reference Data From Materials Project: {formula:HfTc2Sn,spaceGroup:Fm-3m,id:mp-865039} |
| RD_192589575989_000 | computation | Reference Data From Materials Project: {formula:NClO,spaceGroup:Pcmn,id:mp-505727} |
| RD_192649157082_000 | computation | Reference Data From Materials Project: {formula:TmN,spaceGroup:Fm-3m,id:mp-1975} |
| RD_192652049085_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:R-3,id:mp-31938} |
| RD_192660913548_000 | computation | Reference Data From Materials Project: {formula:SrMnRe2,spaceGroup:F-43m,id:mp-631560} |
| RD_192681202086_000 | computation | CuN in AFLOW crystal prototype A3B_cP4_221_c_b (alpha-ReO3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_192693599197_000 | computation | Reference Data From Materials Project: {formula:CsMo4(PO4)7,spaceGroup:P-1,id:mp-645605} |
| RD_192711585840_000 | computation | Reference Data From Materials Project: {formula:K4Cr(NO5)2,spaceGroup:P2_1/c,id:mp-567151} |
| RD_192722939520_000 | computation | Reference Data From Materials Project: {formula:Na3B5Pt9,spaceGroup:Cmcm,id:mp-505055} |
| RD_192730659274_000 | computation | Reference Data From Materials Project: {formula:Gd2P4O13,spaceGroup:P2_1/c,id:mp-779989} |
| RD_192741542294_000 | computation | Reference Data From Materials Project: {formula:Ba6Y2Ti4O17,spaceGroup:P6_3/mmc,id:mp-16663} |
| RD_192760893613_000 | computation | Reference Data From Materials Project: {formula:IF7,spaceGroup:P22_12,id:mp-685049} |
| RD_192762047477_000 | computation | Reference Data From Materials Project: {formula:KAlCuF6,spaceGroup:Pnma,id:mp-18124} |
| RD_192763751346_000 | computation | Reference Data From Materials Project: {formula:LiVFe(P2O7)2,spaceGroup:P1,id:mp-765161} |
| RD_192763956931_000 | computation | Reference Data From Materials Project: {formula:Er2ZnTc,spaceGroup:Fm-3m,id:mp-862914} |
| RD_192779948742_000 | computation | Reference Data From Materials Project: {formula:Na6Se2O9,spaceGroup:Pmcn,id:mp-554443} |
| RD_192783184729_000 | computation | Reference Data From Materials Project: {formula:Li7Sc9Fe(SiO3)20,spaceGroup:P1,id:mp-851054} |
| RD_192790466327_000 | computation | Reference Data From Materials Project: {formula:Mg7Co17O32,spaceGroup:C2/m,id:mp-767945} |
| RD_192813352001_000 | computation | Reference Data From Materials Project: {formula:HfAsRh,spaceGroup:F-43m,id:mp-961719} |
| RD_192820738575_000 | computation | Reference Data From Materials Project: {formula:CdSO3,spaceGroup:P2_1/c,id:mp-556680} |
| RD_192823509353_000 | computation | Reference Data From Materials Project: {formula:KHgSbS3,spaceGroup:C2/c,id:mp-6678} |
| RD_192825625721_000 | computation | Reference Data From Materials Project: {formula:Li2VF4,spaceGroup:P2_1/c,id:mp-853172} |
| RD_192829179539_000 | computation | Reference Data From Materials Project: {formula:Hg2Sb2O7,spaceGroup:Fd-3m,id:mp-557697} |
| RD_192830366131_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:Pmnn,id:mp-714880} |
| RD_192843514574_000 | computation | Reference Data From Materials Project: {formula:LiLa6Mn3O14,spaceGroup:Pc,id:mp-771521} |
| RD_192855943523_000 | computation | AlTi in AFLOW crystal prototype AB_tP2_123_a_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': 2} |
| RD_192861946532_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Ni3Sb3O16,spaceGroup:Cm,id:mp-767741} |
| RD_192868173482_000 | computation | Reference Data From Materials Project: {formula:NaSm2Se3,spaceGroup:C2/c,id:mp-36966} |
| RD_192903545228_000 | computation | Reference Data From Materials Project: {formula:YZnGe,spaceGroup:P6_3/mmc,id:mp-13160} |
| RD_192928946907_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(BO3)4,spaceGroup:P-1,id:mp-780335} |
| RD_192934038343_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:P1,id:mp-765768} |
| RD_192944018567_000 | computation | Reference Data From Materials Project: {formula:Li3CuF6,spaceGroup:Pn3,id:mp-760812} |
| RD_192948010301_000 | computation | Reference Data From Materials Project: {formula:LiVP2O7,spaceGroup:P2_1,id:mp-764973} |
| RD_192981966069_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P2_1/c,id:mp-761400} |
| RD_193010889464_000 | computation | Reference Data From Materials Project: {formula:Mg5Hg3,spaceGroup:P6_3/mcm,id:mp-11465} |
| RD_193025186410_000 | computation | Reference Data From Materials Project: {formula:Ti2Bi,spaceGroup:I4/mmm,id:mp-568069} |
| RD_193033654762_000 | computation | Reference Data From Materials Project: {formula:ZnI2,spaceGroup:I4_1/acd,id:mp-27161} |
| RD_193040563329_000 | computation | Reference Data From Materials Project: {formula:TbBi2ClO4,spaceGroup:P4/mmm,id:mp-547125} |
| RD_193041912531_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_193059748128_000 | computation | Reference Data From Materials Project: {formula:NaSn5,spaceGroup:P-42_1m,id:mp-31284} |
| RD_193067272793_000 | computation | Reference Data From Materials Project: {formula:CdSiO3,spaceGroup:Pbcn,id:mp-776023} |
| RD_193076004495_000 | computation | Reference Data From Materials Project: {formula:VF3,spaceGroup:P4_2/mnm,id:mp-766116} |
| RD_193093796141_000 | computation | Reference Data From Materials Project: {formula:LuCuPb,spaceGroup:P6_3mc,id:mp-16753} |
| RD_193097479631_000 | computation | Reference Data From Materials Project: {formula:KNdO2,spaceGroup:P6_3/mmc,id:mp-768864} |
| RD_193117811181_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:P1,id:mp-626481} |
| RD_193134636385_000 | computation | Reference Data From Materials Project: {formula:Yb(SiCu)2,spaceGroup:I4/mmm,id:mp-5934} |
| RD_193185650627_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe2Co(PO4)6,spaceGroup:R3,id:mp-762174} |
| RD_193213654905_000 | computation | Reference Data From Materials Project: {formula:RbLi2Fe2(BO3)3,spaceGroup:P2/c,id:mp-770709} |
| RD_193223451281_000 | computation | Reference Data From Materials Project: {formula:AlHO2,spaceGroup:P1,id:mp-625075} |
| RD_193242253231_000 | computation | Reference Data From Materials Project: {formula:GaNi,spaceGroup:Pm-3m,id:mp-1941} |
| RD_193251333549_000 | computation | Reference Data From Materials Project: {formula:BaSi2,spaceGroup:P-3m1,id:mp-7655} |
| RD_193257105321_000 | computation | Reference Data From Materials Project: {formula:Zr2AlN,spaceGroup:P6_3/mmc,id:mp-4678} |
| RD_193286510838_000 | computation | Reference Data From Materials Project: {formula:CoPt3,spaceGroup:Pm-3m,id:mp-922} |
| RD_193331091196_000 | computation | Reference Data From Materials Project: {formula:Li10Mn21O48,spaceGroup:C2/m,id:mp-698592} |
| RD_193348150296_000 | computation | Reference Data From Materials Project: {formula:NiGe,spaceGroup:Pmnb,id:mp-1099} |
| RD_193374075239_000 | computation | Reference Data From Materials Project: {formula:Al4Cu9,spaceGroup:P-43m,id:mp-593} |
| RD_193384151115_000 | computation | Reference Data From Materials Project: {formula:KGaAs2O7,spaceGroup:P-1,id:mp-557918} |
| RD_193389288715_000 | computation | Reference Data From Materials Project: {formula:PtI2,spaceGroup:P2_1/c,id:mp-28319} |
| RD_193406541549_000 | computation | Reference Data From Materials Project: {formula:As(BrF2)3,spaceGroup:P-1,id:mp-28159} |
| RD_193406694890_000 | computation | Reference Data From Materials Project: {formula:SrCd2H16(Br3O4)2,spaceGroup:P2_12_12,id:mp-761745} |
| RD_193437479968_000 | computation | Reference Data From Materials Project: {formula:Na2O,spaceGroup:Fm-3m,id:mp-2352} |
| RD_193443024764_000 | computation | Reference Data From Materials Project: {formula:Ta2MoRu,spaceGroup:Fm-3m,id:mp-864782} |
| RD_193459377394_000 | computation | Reference Data From Materials Project: {formula:Gd2CBr,spaceGroup:P6_3/mmc,id:mp-28522} |
| RD_193475543304_000 | computation | Reference Data From Materials Project: {formula:TaC,spaceGroup:Fm-3m,id:mp-1086} |
| RD_193510649908_000 | computation | Reference Data From Materials Project: {formula:V3Pd,spaceGroup:Pm-3n,id:mp-1664} |
| RD_193528064099_000 | computation | Reference Data From Materials Project: {formula:Ce3SiAgS7,spaceGroup:P6_3,id:mp-866605} |
| RD_193548459974_000 | computation | Reference Data From Materials Project: {formula:Li6MnO3F2,spaceGroup:C2/c,id:mp-764334} |
| RD_193578095736_000 | computation | Reference Data From Materials Project: {formula:Na3Ni2P2(CO7)2,spaceGroup:P1,id:mp-767968} |
| RD_193584077490_000 | computation | Reference Data From Materials Project: {formula:Tc,spaceGroup:P6_3/mmc,id:mp-867351} |
| RD_193585460808_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:Immm,id:mp-763099} |
| RD_193587948003_000 | computation | Reference Data From Materials Project: {formula:LiCaAlF6,spaceGroup:P-31c,id:mp-6134} |
| RD_193609678818_000 | computation | Reference Data From Materials Project: {formula:NaYO2,spaceGroup:C2/c,id:mp-30980} |
| RD_193615174132_000 | computation | Reference Data From Materials Project: {formula:TaMnAs,spaceGroup:F-43m,id:mp-961654} |
| RD_193625191556_000 | computation | Reference Data From Materials Project: {formula:VOs,spaceGroup:Pm-3m,id:mp-12778} |
| RD_193630429139_000 | computation | Reference Data From Materials Project: {formula:Li4V11O22,spaceGroup:P1,id:mp-762381} |
| RD_193676258305_000 | computation | Reference Data From Materials Project: {formula:Fe6O5F7,spaceGroup:C2,id:mp-773617} |
| RD_193680893722_000 | computation | Reference Data From Materials Project: {formula:Ca2B5Os3,spaceGroup:C2,id:mp-542455} |
| RD_193693719484_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3FeO8,spaceGroup:P-1,id:mp-770303} |
| RD_193736958926_000 | computation | Reference Data From Materials Project: {formula:ErIn,spaceGroup:Pm-3m,id:mp-11370} |
| RD_193755749500_000 | computation | Reference Data From Materials Project: {formula:CuCl,spaceGroup:Fm-3m,id:mp-571386} |
| RD_193788601735_000 | computation | Reference Data From Materials Project: {formula:Ba2LaIrO6,spaceGroup:C2/m,id:mp-15889} |
| RD_193794554437_000 | computation | Reference Data From Materials Project: {formula:Sc2ZnAu,spaceGroup:Fm-3m,id:mp-862257} |
| RD_193812038955_000 | computation | Reference Data From Materials Project: {formula:As12S13,spaceGroup:P1,id:mp-684626} |
| RD_193835855187_000 | computation | Reference Data From Materials Project: {formula:AgBH2OF4,spaceGroup:Pcab,id:mp-24058} |
| RD_193844784812_000 | computation | Reference Data From Materials Project: {formula:BaNd2O4,spaceGroup:Pmnb,id:mp-2892} |
| RD_193850953544_000 | computation | Reference Data From Materials Project: {formula:CsUNbO6,spaceGroup:P2_1/c,id:mp-541096} |
| RD_193873872548_000 | computation | Reference Data From Materials Project: {formula:K3Mo2Cl9,spaceGroup:P6_3/m,id:mp-620069} |
| RD_193878061456_000 | computation | Reference Data From Materials Project: {formula:SrTaNO2,spaceGroup:C2/m,id:mp-754625} |
| RD_193884405082_000 | computation | Reference Data From Materials Project: {formula:Ca2WO5,spaceGroup:P2_1/c,id:mp-772107} |
| RD_193890364416_000 | computation | Reference Data From Materials Project: {formula:Be2HgTe,spaceGroup:Fm-3m,id:mp-631516} |
| RD_193892987087_000 | computation | Reference Data From Materials Project: {formula:KCuO,spaceGroup:I4/mmm,id:mp-7911} |
| RD_193896286676_000 | computation | Reference Data From Materials Project: {formula:Na4Th(MoO4)4,spaceGroup:I4_1/a,id:mp-565609} |
| RD_193897038697_000 | computation | Reference Data From Materials Project: {formula:Li4Fe5P6WO24,spaceGroup:P1,id:mp-775677} |
| RD_193904975519_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_156454989759_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_156454989759_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_193909754742_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-764747} |
| RD_193919189958_000 | computation | Reference Data From Materials Project: {formula:Ti4Mn(PO4)6,spaceGroup:R-3,id:mp-19383} |
| RD_193946823470_000 | computation | Reference Data From Materials Project: {formula:FeP3(HO5)2,spaceGroup:P2_1/c,id:mp-745164} |
| RD_193964751106_000 | computation | Reference Data From Materials Project: {formula:NaPr2IrO6,spaceGroup:P2_1/c,id:mp-11913} |
| RD_194002540311_000 | computation | Reference Data From Materials Project: {formula:Ba3NbAs3O,spaceGroup:Pnma,id:mp-18177} |
| RD_194014584897_000 | computation | Reference Data From Materials Project: {formula:Ba(PPd)2,spaceGroup:P4/mmm,id:mp-8236} |
| RD_194020489925_000 | computation | Reference Data From Materials Project: {formula:Li3CuF6,spaceGroup:Pna2_1,id:mp-759234} |
| RD_194036687960_000 | computation | Reference Data From Materials Project: {formula:V3O7,spaceGroup:C2/c,id:mp-622640} |
| RD_194039257825_000 | computation | Reference Data From Materials Project: {formula:LiHF2,spaceGroup:C2/m,id:mp-632672} |
| RD_194046510140_000 | computation | Reference Data From Materials Project: {formula:TbB2Rh2C,spaceGroup:I4/mmm,id:mp-12736} |
| RD_194059254532_000 | computation | Reference Data From Materials Project: {formula:HfReSi2,spaceGroup:Pmcb,id:mp-21569} |
| RD_194086206582_000 | computation | Reference Data From Materials Project: {formula:SiNi3,spaceGroup:Pm-3m,id:mp-828} |
| RD_194091229203_000 | computation | Reference Data From Materials Project: {formula:LiSc2Au,spaceGroup:Fm-3m,id:mp-864772} |
| RD_194100807980_000 | computation | Reference Data From Materials Project: {formula:CaH12(BrO3)2,spaceGroup:P321,id:mp-24044} |
| RD_194115972822_000 | computation | Reference Data From Materials Project: {formula:FeP4O11,spaceGroup:P-1,id:mp-746730} |
| RD_194125515737_000 | computation | Si 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_194141278933_000 | computation | Reference Data From Materials Project: {formula:HoInAu,spaceGroup:P-62m,id:mp-3630} |
| RD_194172486547_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_194182176913_000 | computation | Reference Data From Materials Project: {formula:Ni17(AsO4)12,spaceGroup:C2,id:mp-767798} |
| RD_194188949697_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3OF8,spaceGroup:Cm,id:mp-764594} |
| RD_194204324077_000 | computation | Reference Data From Materials Project: {formula:K5Sb4,spaceGroup:P-1,id:mp-685149} |
| RD_194223508946_000 | computation | Reference Data From Materials Project: {formula:Mn11Ge8,spaceGroup:Pmnb,id:mp-654223} |
| RD_194223695313_000 | computation | Reference Data From Materials Project: {formula:CsCdCl3,spaceGroup:Pm-3m,id:mp-568544} |
| RD_194231394399_000 | computation | Reference Data From Materials Project: {formula:Ac2GaCu,spaceGroup:Fm-3m,id:mp-862683} |
| RD_194231859414_000 | computation | AlO in AFLOW crystal prototype A2B3_oP40_33_4a_6a (kappa-alumina). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_194255435461_000 | computation | Reference Data From Materials Project: {formula:Ti2MnRu,spaceGroup:Fm-3m,id:mp-865469} |
| RD_194262050727_000 | computation | Reference Data From Materials Project: {formula:ScGaRh2,spaceGroup:Fm-3m,id:mp-867928} |
| RD_194274574549_000 | computation | Reference Data From Materials Project: {formula:La2Zn2O5,spaceGroup:Pnma,id:mp-772609} |
| RD_194282935031_000 | computation | Reference Data From Materials Project: {formula:AgAsC4S8(N2F3)2,spaceGroup:P-4,id:mp-554710} |
| RD_194330426899_000 | computation | Reference Data From Materials Project: {formula:SrH6(CO3)2,spaceGroup:P2_12_12_1,id:mp-655027} |
| RD_194342807700_000 | computation | Reference Data From Materials Project: {formula:Th4Ta18O53,spaceGroup:P3,id:mp-758289} |
| RD_194353463402_000 | computation | Reference Data From Materials Project: {formula:NbZnCo2,spaceGroup:Fm-3m,id:mp-864857} |
| RD_194393497931_000 | computation | Reference Data From Materials Project: {formula:TiHg6P4Cl7,spaceGroup:Pa3,id:mp-570405} |
| RD_194403587018_000 | computation | Reference Data From Materials Project: {formula:Tm2MnOs,spaceGroup:Fm-3m,id:mp-865451} |
| RD_194452897102_000 | computation | Reference Data From Materials Project: {formula:TmZrOs2,spaceGroup:Fm-3m,id:mp-865275} |
| RD_194476912414_000 | computation | AlU in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_194497650774_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo4P3O16,spaceGroup:P-43m,id:mp-566271} |
| RD_194498323798_000 | computation | Reference Data From Materials Project: {formula:Ba2PrIrO6,spaceGroup:Fm-3m,id:mp-6135} |
| RD_194514466838_000 | computation | CTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_194519380323_000 | computation | Reference Data From Materials Project: {formula:Ho(ClO4)3,spaceGroup:R3c,id:mp-770754} |
| RD_194524186600_000 | computation | Reference Data From Materials Project: {formula:Ti6Co3O16,spaceGroup:P2_1,id:mp-765900} |
| RD_194541483902_000 | computation | Reference Data From Materials Project: {formula:CsPdCl3,spaceGroup:Imcb,id:mp-29882} |
| RD_194551618725_000 | computation | Reference Data From Materials Project: {formula:HoInNi,spaceGroup:P-62m,id:mp-31426} |
| RD_194566200991_000 | computation | Reference Data From Materials Project: {formula:La10Os2I15,spaceGroup:P-1,id:mp-541553} |
| RD_194589271159_000 | computation | Reference Data From Materials Project: {formula:Ho5NiPb3,spaceGroup:P6_3/mcm,id:mp-568340} |
| RD_194592749805_000 | computation | Reference Data From Materials Project: {formula:ThFe2SiC,spaceGroup:Cmcm,id:mp-569748} |
| RD_194597137254_000 | computation | Reference Data From Materials Project: {formula:BaSi4O9,spaceGroup:P-6c2,id:mp-9478} |
| RD_194601646275_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:I4/mmm,id:mp-29881} |
| RD_194603920273_000 | computation | Reference Data From Materials Project: {formula:GdCu5,spaceGroup:P6/mmm,id:mp-636253} |
| RD_194631027976_000 | computation | Reference Data From Materials Project: {formula:Ho(CuO2)2,spaceGroup:I4_1/a,id:mp-9421} |
| RD_194637615297_000 | computation | Reference Data From Materials Project: {formula:MnO,spaceGroup:Fm-3m,id:mp-19006} |
| RD_194641882066_000 | computation | Reference Data From Materials Project: {formula:Hg(Mo3Cl7)2,spaceGroup:Pn3,id:mp-27779} |
| RD_194687430065_000 | computation | Reference Data From Materials Project: {formula:TlRe3(S2Cl)2,spaceGroup:P-1,id:mp-560005} |
| RD_194691666042_000 | computation | Reference Data From Materials Project: {formula:LuRu,spaceGroup:Pm-3m,id:mp-11495} |
| RD_194696699882_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-774081} |
| RD_194700683034_000 | computation | Reference Data From Materials Project: {formula:TbCsZnSe3,spaceGroup:Cmcm,id:mp-573710} |
| RD_194704567150_000 | computation | Reference Data From Materials Project: {formula:KAlH4,spaceGroup:I4_1/a,id:mp-644486} |
| RD_194718195882_000 | computation | Reference Data From Materials Project: {formula:SrLi2Ti6O14,spaceGroup:Cmce,id:mp-16691} |
| RD_194727151202_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P2_1,id:mp-779869} |
| RD_194730652616_000 | computation | Reference Data From Materials Project: {formula:LiCrP2O7,spaceGroup:P2_1/c,id:mp-705291} |
| RD_194737002533_000 | computation | BZr in AFLOW crystal prototype A12B_cF52_225_h_b (UB12). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_194743178803_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:P2,id:mp-694966} |
| RD_194793731551_000 | computation | Reference Data From Materials Project: {formula:Yb2AsAu,spaceGroup:Fm-3m,id:mp-865799} |
| RD_194822047029_000 | computation | Reference Data From Materials Project: {formula:Mg3H4O5,spaceGroup:P-3m1,id:mp-30245} |
| RD_194825376703_000 | computation | Reference Data From Materials Project: {formula:Ga2HgO4,spaceGroup:Fd-3m,id:mp-755239} |
| RD_194841524881_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764543} |
| RD_194859035037_000 | computation | Reference Data From Materials Project: {formula:Cd2PO4F,spaceGroup:C2/c,id:mp-557910} |
| RD_194865366763_000 | computation | Reference Data From Materials Project: {formula:ZnSiP2,spaceGroup:I-42d,id:mp-4763} |
| RD_194874398710_000 | computation | Reference Data From Materials Project: {formula:Eu2CsI5,spaceGroup:P2_1/c,id:mp-29613} |
| RD_194889527071_000 | computation | Reference Data From Materials Project: {formula:Sr4Mn3O10,spaceGroup:Cmce,id:mp-18998} |
| RD_194907822782_000 | computation | Reference Data From Materials Project: {formula:LiSiIr2,spaceGroup:Fm-3m,id:mp-865933} |
| RD_194917176813_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Ia3,id:mp-776475} |
| RD_194937293810_000 | computation | Reference Data From Materials Project: {formula:LiMnF5,spaceGroup:P-1,id:mp-779269} |
| RD_194938905484_000 | computation | Reference Data From Materials Project: {formula:Ba3Ge4,spaceGroup:Cmmm,id:mp-9858} |
| RD_194939033214_000 | computation | Reference Data From Materials Project: {formula:Ta3Au,spaceGroup:Pm-3n,id:mp-569249} |
| RD_194947950300_000 | computation | Reference Data From Materials Project: {formula:Sr3La2(BO3)4,spaceGroup:Pna2_1,id:mp-12295} |
| RD_194955630652_000 | computation | Reference Data From Materials Project: {formula:Ca3Sn2S7,spaceGroup:I4/mmm,id:mp-866849} |
| RD_194957784474_000 | computation | Reference Data From Materials Project: {formula:AlBMo,spaceGroup:Cmcm,id:mp-7574} |
| RD_194963543624_000 | computation | Reference Data From Materials Project: {formula:Cd27Pd8,spaceGroup:Cmc2_1,id:mp-607960} |
| RD_194975116373_000 | computation | Reference Data From Materials Project: {formula:Sc3TlB,spaceGroup:Pm-3m,id:mp-10140} |
| RD_194990429306_000 | computation | Reference Data From Materials Project: {formula:Li3V6O13,spaceGroup:P-1,id:mp-775377} |
| RD_195011216843_000 | computation | Reference Data From Materials Project: {formula:AlTlO3,spaceGroup:Pbnm,id:mp-768539} |
| RD_195034935207_000 | computation | AlNb in AFLOW crystal prototype AB3_cP8_223_a_c (Cr3Si). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_195066202098_000 | computation | Reference Data From Materials Project: {formula:Nb3V(PO4)6,spaceGroup:R3,id:mp-853177} |
| RD_195088216869_000 | computation | Reference Data From Materials Project: {formula:Li4VF6,spaceGroup:Pbam,id:mp-868355} |
| RD_195099441242_000 | computation | Reference Data From Materials Project: {formula:TiO,spaceGroup:Fm-3m,id:mp-2664} |
| RD_195111510615_000 | computation | Reference Data From Materials Project: {formula:Li4Mn(WO4)3,spaceGroup:P1,id:mp-775546} |
| RD_195145631402_000 | computation | Reference Data From Materials Project: {formula:TiPt3,spaceGroup:P-3m1,id:mp-569708} |
| RD_195146735673_000 | computation | Reference Data From Materials Project: {formula:YCo5,spaceGroup:P6/mmm,id:mp-2827} |
| RD_195164318895_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_195176324749_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P1,id:mp-779950} |
| RD_195192417486_000 | computation | Reference Data From Materials Project: {formula:Li9V12Fe7O48,spaceGroup:P1,id:mp-850893} |
| RD_195243363947_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_195249304638_000 | computation | Reference Data From Materials Project: {formula:W3O,spaceGroup:Pm-3n,id:mp-25174} |
| RD_195268507332_000 | computation | Reference Data From Materials Project: {formula:Dy2CuOs,spaceGroup:Fm-3m,id:mp-864959} |
| RD_195270678338_000 | computation | Reference Data From Materials Project: {formula:TmH2,spaceGroup:Fm-3m,id:mp-24727} |
| RD_195272671679_000 | computation | Reference Data From Materials Project: {formula:Ho3Ge4,spaceGroup:Cmcm,id:mp-1675} |
| RD_195307601518_000 | computation | Reference Data From Materials Project: {formula:EuH32C8N4Cl7,spaceGroup:P22_12_1,id:mp-867952} |
| RD_195311317476_000 | computation | Reference Data From Materials Project: {formula:Rb3P6N11,spaceGroup:P4_132,id:mp-16107} |
| RD_195315442317_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn2Cr3O16,spaceGroup:Cm,id:mp-778223} |
| RD_195345371762_000 | computation | Reference Data From Materials Project: {formula:Bi24Ru3Br20,spaceGroup:Pc2_1n,id:mp-680053} |
| RD_195359635536_000 | computation | Reference Data From Materials Project: {formula:U2PdS4,spaceGroup:F2dd,id:mp-5335} |
| RD_195374459821_000 | computation | Reference Data From Materials Project: {formula:Ca(MgBi)2,spaceGroup:P-3m1,id:mp-29208} |
| RD_195380496207_000 | computation | Reference Data From Materials Project: {formula:Ce5Cu19P12,spaceGroup:P-62m,id:mp-21684} |
| RD_195415255866_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(PO4)3,spaceGroup:P2_1/c,id:mp-780333} |
| RD_195443216631_000 | computation | Reference Data From Materials Project: {formula:GaAgO2,spaceGroup:P6_3/mmc,id:mp-11020} |
| RD_195448446731_000 | computation | Reference Data From Materials Project: {formula:V6O11F,spaceGroup:C2mm,id:mp-780119} |
| RD_195453967106_000 | computation | Reference Data From Materials Project: {formula:DyAgGe,spaceGroup:P-62m,id:mp-21045} |
| RD_195465179057_000 | computation | Reference Data From Materials Project: {formula:NaClO3,spaceGroup:P2_13,id:mp-23330} |
| RD_195470942253_000 | computation | Reference Data From Materials Project: {formula:YSeF,spaceGroup:Pmcn,id:mp-556111} |
| RD_195475241022_000 | computation | Reference Data From Materials Project: {formula:Li3V3O5F3,spaceGroup:P1,id:mp-766656} |
| RD_195475971051_000 | computation | Reference Data From Materials Project: {formula:Na7Al3O8,spaceGroup:P-1,id:mp-556168} |
| RD_195490730977_000 | computation | Reference Data From Materials Project: {formula:ScTc2W,spaceGroup:Fm-3m,id:mp-862725} |
| RD_195534663341_000 | computation | Reference Data From Materials Project: {formula:Hg4OF6,spaceGroup:P6_3mc,id:mp-31132} |
| RD_195538897804_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Co5O12,spaceGroup:P2_1,id:mp-774397} |
| RD_195545030192_000 | computation | Reference Data From Materials Project: {formula:Na2LiGaAs2,spaceGroup:Ccme,id:mp-9722} |
| RD_195548160245_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:C2/c,id:mp-32478} |
| RD_195549821417_000 | computation | Reference Data From Materials Project: {formula:Li4Al3Ge3BrO12,spaceGroup:P-43n,id:mp-554733} |
| RD_195570083249_000 | computation | Reference Data From Materials Project: {formula:Ti2Cd,spaceGroup:I4/mmm,id:mp-30501} |
| RD_195580313460_000 | computation | Reference Data From Materials Project: {formula:NdCrS2O,spaceGroup:C2/m,id:mp-558494} |
| RD_195585796557_000 | computation | Reference Data From Materials Project: {formula:BaHfMg2,spaceGroup:F-43m,id:mp-631500} |
| RD_195590058140_000 | computation | Reference Data From Materials Project: {formula:Bi25BO39,spaceGroup:P1,id:mp-759766} |
| RD_195598632144_000 | computation | Reference Data From Materials Project: {formula:Tm15S22,spaceGroup:C2/m,id:mp-637631} |
| RD_195641977426_000 | computation | Reference Data From Materials Project: {formula:LaWClO4,spaceGroup:Pcmn,id:mp-565839} |
| RD_195642821316_000 | computation | Reference Data From Materials Project: {formula:Co(IO3)2,spaceGroup:P3,id:mp-763547} |
| RD_195657286862_000 | computation | Reference Data From Materials Project: {formula:K2SnTe5,spaceGroup:I4/mcm,id:mp-28080} |
| RD_195660671072_000 | computation | Reference Data From Materials Project: {formula:LiVCoO4,spaceGroup:Cmcm,id:mp-761752} |
| RD_195661317807_000 | computation | Reference Data From Materials Project: {formula:NbCoSn,spaceGroup:F-43m,id:mp-568075} |
| RD_195662008569_000 | computation | Reference Data From Materials Project: {formula:Y2RuRh,spaceGroup:Fm-3m,id:mp-866173} |