An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
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| Reference Data | Data Method | Description |
|---|---|---|
| RD_333596122360_000 | computation | Reference Data From Materials Project: {formula:URu3,spaceGroup:Pm-3m,id:mp-1263} |
| RD_333604925329_000 | computation | Reference Data From Materials Project: {formula:Si(NiO2)2,spaceGroup:Fd-3m,id:mp-18766} |
| RD_333610127582_000 | computation | Reference Data From Materials Project: {formula:Nb5OF14,spaceGroup:P-1,id:mp-756988} |
| RD_333614227661_000 | computation | Reference Data From Materials Project: {formula:Mg2VO4,spaceGroup:Fd-3m,id:mp-32432} |
| RD_333614423556_000 | computation | Reference Data From Materials Project: {formula:Nd2UTe4,spaceGroup:I-42d,id:mp-33312} |
| RD_333648357515_000 | computation | Reference Data From Materials Project: {formula:Sr7Mn4O15,spaceGroup:P2_1/c,id:mp-505124} |
| RD_333661998654_000 | computation | Reference Data From Materials Project: {formula:Na6SbO5,spaceGroup:Ccmm,id:mp-752840} |
| RD_333662259694_000 | computation | Reference Data From Materials Project: {formula:B5F6,spaceGroup:I4_1/a,id:mp-30936} |
| RD_333664863313_000 | computation | Reference Data From Materials Project: {formula:FeBP2H5NO9,spaceGroup:P2_1/c,id:mp-766957} |
| RD_333679493701_000 | computation | Reference Data From Materials Project: {formula:ThB4Mo,spaceGroup:Cmmm,id:mp-5557} |
| RD_333698937445_000 | computation | Reference Data From Materials Project: {formula:SbH6C(NCl2)3,spaceGroup:P2_1/c,id:mp-703545} |
| RD_333738550968_000 | computation | Reference Data From Materials Project: {formula:Cu(RhS2)2,spaceGroup:Fd-3m,id:mp-15613} |
| RD_333742423414_000 | computation | Reference Data From Materials Project: {formula:Mn(NbS2)4,spaceGroup:P6_3/mmc,id:mp-3669} |
| RD_333747472481_000 | computation | Reference Data From Materials Project: {formula:NaO3,spaceGroup:Im2m,id:mp-22464} |
| RD_333775634907_000 | computation | Reference Data From Materials Project: {formula:Ba2P6O17,spaceGroup:P2_1,id:mp-772748} |
| RD_333778799660_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(Si2O5)2,spaceGroup:P2_12_12_1,id:mp-762620} |
| RD_333783098120_000 | computation | Reference Data From Materials Project: {formula:MnIn2O4,spaceGroup:Fd-3m,id:mp-35162} |
| RD_333785525246_000 | computation | Reference Data From Materials Project: {formula:InCl3,spaceGroup:P6_3/mmc,id:mp-862983} |
| RD_333796651585_000 | computation | Reference Data From Materials Project: {formula:HoZn,spaceGroup:Pm-3m,id:mp-2249} |
| RD_333820882752_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:C2/c,id:mp-556229} |
| RD_333829791245_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_9a8b7c_9a8b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_333830577950_000 | computation | Reference Data From Materials Project: {formula:H8C2IN,spaceGroup:C2/m,id:mp-644101} |
| RD_333840175446_000 | computation | Reference Data From Materials Project: {formula:YbBe13,spaceGroup:Fm-3c,id:mp-865889} |
| RD_333847282771_000 | computation | Reference Data From Materials Project: {formula:Li4V7(PO4)6,spaceGroup:Cm,id:mp-763449} |
| RD_333853164741_000 | computation | Reference Data From Materials Project: {formula:TcH4NO4,spaceGroup:I4_1/a,id:mp-23925} |
| RD_333863165640_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5(PO4)6,spaceGroup:P1,id:mp-773169} |
| RD_333888076047_000 | computation | Reference Data From Materials Project: {formula:CsTmCdTe3,spaceGroup:Cmcm,id:mp-12496} |
| RD_333905946644_000 | computation | Reference Data From Materials Project: {formula:LiLu2Ir,spaceGroup:Fm-3m,id:mp-861964} |
| RD_333906968634_000 | computation | Reference Data From Materials Project: {formula:Sr5Ir3O11,spaceGroup:Cm,id:mp-753021} |
| RD_333908366707_000 | computation | Reference Data From Materials Project: {formula:SnSe,spaceGroup:Fm-3m,id:mp-2693} |
| RD_333937730905_000 | computation | Reference Data From Materials Project: {formula:Li3CrBAsO7,spaceGroup:P2_1/m,id:mp-772733} |
| RD_333942763983_000 | computation | Reference Data From Materials Project: {formula:Li4V3OF11,spaceGroup:P-1,id:mp-780283} |
| RD_333943509650_000 | computation | Ag in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_333952143070_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:C2/m,id:mp-850880} |
| RD_333965135757_000 | computation | Reference Data From Materials Project: {formula:LiAlSiO4,spaceGroup:R3,id:mp-18220} |
| RD_333975579627_000 | computation | Reference Data From Materials Project: {formula:K2U(MoO5)2,spaceGroup:P2_1/c,id:mp-578762} |
| RD_333987727721_000 | computation | OV in AFLOW crystal prototype A5B2_mC28_15_e2f_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': 2} |
| RD_334011960963_000 | computation | Cs in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_334054127078_000 | computation | Reference Data From Materials Project: {formula:LiNi2(PO4)2,spaceGroup:Pb2_1a,id:mp-767470} |
| RD_334060472318_000 | computation | Reference Data From Materials Project: {formula:Tm2CuO4,spaceGroup:P2_1/c,id:mp-676104} |
| RD_334075098552_000 | computation | Reference Data From Materials Project: {formula:Rb3CrF7,spaceGroup:P4/mbm,id:mp-559812} |
| RD_334082237173_000 | computation | Reference Data From Materials Project: {formula:Li2VBO4,spaceGroup:P2_1/c,id:mp-770867} |
| RD_334105390509_000 | computation | Reference Data From Materials Project: {formula:Na4P2H20O17,spaceGroup:C2/c,id:mp-721144} |
| RD_334123098912_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_203310979159_000 and ClusterEnergyAndForces_6atom_Si__TE_203310979159_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_334126146465_000 | computation | Reference Data From Materials Project: {formula:Li2BeSiO4,spaceGroup:C222_1,id:mp-554159} |
| RD_334134288923_000 | computation | Reference Data From Materials Project: {formula:BaMo2(P2O7)2,spaceGroup:C2/c,id:mp-25063} |
| RD_334145490686_000 | computation | MgY in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_334174601966_000 | computation | Reference Data From Materials Project: {formula:MnV3(PO4)4,spaceGroup:Pm,id:mp-775134} |
| RD_334179917934_000 | computation | Reference Data From Materials Project: {formula:ZrSnCl6,spaceGroup:Pc,id:mp-29018} |
| RD_334186508950_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:I-4,id:mp-761486} |
| RD_334189781745_000 | computation | ClLi 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_334236977070_000 | computation | Reference Data From Materials Project: {formula:S2I2O11,spaceGroup:P2_1/c,id:mp-29492} |
| RD_334253649216_000 | computation | Reference Data From Materials Project: {formula:P3Pb5ClO12,spaceGroup:P6_3/m,id:mp-504748} |
| RD_334268278978_000 | computation | Reference Data From Materials Project: {formula:V3(PO4)2,spaceGroup:P2_1/c,id:mp-853189} |
| RD_334290575275_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:Pn2_1m,id:mp-763303} |
| RD_334296332334_000 | computation | Reference Data From Materials Project: {formula:CoPS3,spaceGroup:C2/m,id:mp-676437} |
| RD_334317491508_000 | computation | Reference Data From Materials Project: {formula:UBe13,spaceGroup:Fm-3c,id:mp-1163} |
| RD_334338958684_000 | computation | Reference Data From Materials Project: {formula:Lu6Sb2Mo,spaceGroup:P-62m,id:mp-11755} |
| RD_334367450644_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P31c,id:mp-31930} |
| RD_334377449917_000 | computation | Reference Data From Materials Project: {formula:NpH2,spaceGroup:Fm-3m,id:mp-24285} |
| RD_334379234854_000 | computation | HgS 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_334405289235_000 | computation | Reference Data From Materials Project: {formula:KAl(SO4)2,spaceGroup:P321,id:mp-669367} |
| RD_334428511396_000 | computation | Reference Data From Materials Project: {formula:Fe3O5F,spaceGroup:Cm,id:mp-780559} |
| RD_334433060134_000 | computation | Reference Data From Materials Project: {formula:Zr19O40,spaceGroup:P1,id:mp-685070} |
| RD_334450965289_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_334452871571_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:P3,id:mp-608100} |
| RD_334467807016_000 | computation | Reference Data From Materials Project: {formula:Cd3(BiO2)10,spaceGroup:C2,id:mp-675991} |
| RD_334470036561_000 | computation | Reference Data From Materials Project: {formula:Zn(GaS2)2,spaceGroup:I-4,id:mp-5350} |
| RD_334485756693_000 | computation | Zn in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_334508690079_000 | computation | Reference Data From Materials Project: {formula:AsCl3,spaceGroup:P2_12_12_1,id:mp-23280} |
| RD_334529393794_000 | computation | Reference Data From Materials Project: {formula:Mg5Al4Fe(SiO4)6,spaceGroup:P1,id:mp-743769} |
| RD_334529940695_000 | computation | Reference Data From Materials Project: {formula:YbIn2Ni,spaceGroup:Cmcm,id:mp-21223} |
| RD_334538402006_000 | computation | Reference Data From Materials Project: {formula:Li13Sn5,spaceGroup:P-3m1,id:mp-30769} |
| RD_334540559150_000 | computation | Reference Data From Materials Project: {formula:BaAg2SnSe4,spaceGroup:I222,id:mp-569114} |
| RD_334550595886_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_334607724389_000 | computation | Reference Data From Materials Project: {formula:LiMnTe2,spaceGroup:P3m1,id:mp-12681} |
| RD_334619992349_000 | computation | Reference Data From Materials Project: {formula:TiSCl6O,spaceGroup:P-1,id:mp-554370} |
| RD_334624637682_000 | computation | Reference Data From Materials Project: {formula:V3Ru,spaceGroup:Fm-3m,id:mp-865382} |
| RD_334626023894_000 | computation | Reference Data From Materials Project: {formula:Li4Ti11O24,spaceGroup:C2/m,id:mp-759812} |
| RD_334639238751_000 | computation | Reference Data From Materials Project: {formula:Li14Mn2O9,spaceGroup:P-3,id:mp-770530} |
| RD_334661667242_000 | computation | Reference Data From Materials Project: {formula:InSb,spaceGroup:F-43m,id:mp-20012} |
| RD_334669250731_000 | computation | Reference Data From Materials Project: {formula:ZnP2H7NO8,spaceGroup:P2_1/c,id:mp-758284} |
| RD_334670617710_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_334680436179_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_334687761978_000 | computation | Reference Data From Materials Project: {formula:LiSnPCO7,spaceGroup:P2_1/m,id:mp-775916} |
| RD_334692236975_000 | computation | Reference Data From Materials Project: {formula:Sb9PO25,spaceGroup:I-4,id:mp-766888} |
| RD_334715963688_000 | computation | Reference Data From Materials Project: {formula:Ba2CaI6,spaceGroup:P-4b2,id:mp-766351} |
| RD_334736589329_000 | computation | Reference Data From Materials Project: {formula:Ho(Al2Fe)4,spaceGroup:I4/mmm,id:mp-31179} |
| RD_334740605826_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_376500138722_000 and ClusterEnergyAndForces_4atom_Si__TE_376500138722_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_334766734105_000 | computation | Reference Data From Materials Project: {formula:Sr3BPO3,spaceGroup:P6_3/mmc,id:mp-9702} |
| RD_334769277493_000 | computation | Reference Data From Materials Project: {formula:Mn2Sb2O7,spaceGroup:P3_121,id:mp-562121} |
| RD_334772219391_000 | computation | Reference Data From Materials Project: {formula:Rb5Tc3S7,spaceGroup:Cm,id:mp-685928} |
| RD_334774444233_000 | computation | Reference Data From Materials Project: {formula:LiCu4(PO4)3,spaceGroup:P-1,id:mp-673145} |
| RD_334776273434_000 | computation | Reference Data From Materials Project: {formula:Mg2MnH24(ClO2)6,spaceGroup:P31c,id:mp-744644} |
| RD_334837229392_000 | computation | Reference Data From Materials Project: {formula:TmNi5,spaceGroup:P6/mmm,id:mp-11526} |
| RD_334845273647_000 | computation | Reference Data From Materials Project: {formula:K2CoO2,spaceGroup:P2_1/c,id:mp-31622} |
| RD_334846447119_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(P2O7)2,spaceGroup:P1,id:mp-849996} |
| RD_334851200732_000 | computation | Reference Data From Materials Project: {formula:LaTiNO2,spaceGroup:P2_1,id:mp-775918} |
| RD_334851973334_000 | computation | Reference Data From Materials Project: {formula:Er(ReO4)2,spaceGroup:P-3,id:mp-755194} |
| RD_334859531683_000 | computation | Reference Data From Materials Project: {formula:PrP5,spaceGroup:P2_1/m,id:mp-9848} |
| RD_334867699332_000 | computation | Reference Data From Materials Project: {formula:Al23B50,spaceGroup:P-1,id:mp-530274} |
| RD_334880181221_000 | computation | Reference Data From Materials Project: {formula:YAlPd,spaceGroup:P-62m,id:mp-12961} |
| RD_334897645167_000 | computation | Reference Data From Materials Project: {formula:ScNi,spaceGroup:Pm-3m,id:mp-11521} |
| RD_334901191930_000 | computation | Reference Data From Materials Project: {formula:Pu2Ni2Sn,spaceGroup:P4/mbm,id:mp-640051} |
| RD_334901196254_000 | computation | Reference Data From Materials Project: {formula:Li5MnP3O11,spaceGroup:P-1,id:mp-761571} |
| RD_334904071565_000 | computation | Reference Data From Materials Project: {formula:YCuSn,spaceGroup:P6_3mc,id:mp-13202} |
| RD_334939959971_000 | computation | Reference Data From Materials Project: {formula:TeS4(NCl)4,spaceGroup:Cc,id:mp-554646} |
| RD_334946822418_000 | computation | Reference Data From Materials Project: {formula:Bi2Pb3F12,spaceGroup:P1,id:mp-675831} |
| RD_334951410651_000 | computation | Reference Data From Materials Project: {formula:La3CuGeSe7,spaceGroup:P6_3,id:mp-510011} |
| RD_334959598988_000 | computation | Reference Data From Materials Project: {formula:LiMnO2,spaceGroup:C2/m,id:mp-771858} |
| RD_334999074749_000 | computation | Reference Data From Materials Project: {formula:Al2FeNi,spaceGroup:Fm-3m,id:mp-867330} |
| RD_335026784734_000 | computation | Reference Data From Materials Project: {formula:CoSb2,spaceGroup:Pmnn,id:mp-9835} |
| RD_335039512354_000 | computation | Reference Data From Materials Project: {formula:K2MoH2(CO4)2,spaceGroup:P2_1/c,id:mp-566838} |
| RD_335045081859_000 | computation | Reference Data From Materials Project: {formula:Cd(IO3)2,spaceGroup:Pc2_1b,id:mp-556578} |
| RD_335047463220_000 | computation | Reference Data From Materials Project: {formula:Mo(PO3)4,spaceGroup:Pbcn,id:mp-32117} |
| RD_335054080887_000 | computation | Reference Data From Materials Project: {formula:LuB2Ru3,spaceGroup:P6/mmm,id:mp-5578} |
| RD_335066180741_000 | computation | Reference Data From Materials Project: {formula:LiVF6,spaceGroup:P2_1/c,id:mp-777453} |
| RD_335068242551_000 | computation | Reference Data From Materials Project: {formula:Zn8Ag5,spaceGroup:I-43m,id:mp-30361} |
| RD_335079454625_000 | computation | Reference Data From Materials Project: {formula:AlSb,spaceGroup:F-43m,id:mp-2624} |
| RD_335081726612_000 | computation | Reference Data From Materials Project: {formula:NaBeAs,spaceGroup:P6_3/mmc,id:mp-9573} |
| RD_335125154432_000 | computation | Reference Data From Materials Project: {formula:HfTe3O8,spaceGroup:Ia3,id:mp-18352} |
| RD_335148746783_000 | computation | Reference Data From Materials Project: {formula:BaPd2,spaceGroup:Fd-3m,id:mp-1687} |
| RD_335171436551_000 | computation | Reference Data From Materials Project: {formula:Li24Mn7Cr5O36,spaceGroup:P1,id:mp-778764} |
| RD_335174749660_000 | computation | Reference Data From Materials Project: {formula:SbSNF6,spaceGroup:Pbca,id:mp-683956} |
| RD_335197719369_000 | computation | Reference Data From Materials Project: {formula:Ru4Pb4O13,spaceGroup:F-43m,id:mp-674149} |
| RD_335225464477_000 | computation | Reference Data From Materials Project: {formula:SrV6O11,spaceGroup:P6_3/mmc,id:mp-25128} |
| RD_335231466624_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4/mmm,id:mp-639734} |
| RD_335234770075_000 | computation | Reference Data From Materials Project: {formula:Na3InSb2,spaceGroup:P2_1/c,id:mp-21547} |
| RD_335267458272_000 | computation | Reference Data From Materials Project: {formula:LiMnHSO5,spaceGroup:P2_1/c,id:mp-943469} |
| RD_335277877370_000 | computation | Reference Data From Materials Project: {formula:K8Tl11,spaceGroup:R-3c,id:mp-569570} |
| RD_335301130534_000 | computation | Reference Data From Materials Project: {formula:Th2P2O9,spaceGroup:Ccme,id:mp-556017} |
| RD_335307248751_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Pbna,id:mp-1938} |
| RD_335311504848_000 | computation | Reference Data From Materials Project: {formula:EuO,spaceGroup:Fm-3m,id:mp-21394} |
| RD_335325970140_000 | computation | Reference Data From Materials Project: {formula:Fe4O5F3,spaceGroup:P2_1/m,id:mp-763021} |
| RD_335326252402_000 | computation | Reference Data From Materials Project: {formula:In3Sb5O12,spaceGroup:I-43m,id:mp-28617} |
| RD_335330315069_000 | computation | Si in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_335362460039_000 | computation | CdSe in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_335373764377_000 | computation | Reference Data From Materials Project: {formula:P3BrCl14,spaceGroup:I4,id:mp-29033} |
| RD_335373804680_000 | computation | SeZn 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_335405647373_000 | computation | Reference Data From Materials Project: {formula:GeO2,spaceGroup:Pcnb,id:mp-10913} |
| RD_335415776581_000 | computation | Reference Data From Materials Project: {formula:KHo2CuSe4,spaceGroup:Cmcm,id:mp-16559} |
| RD_335416260209_000 | computation | Reference Data From Materials Project: {formula:Li15Bi4(PdO10)2,spaceGroup:P1,id:mp-25257} |
| RD_335425207155_000 | computation | Reference Data From Materials Project: {formula:NiH6C2(SN2)2,spaceGroup:Cm,id:mp-686710} |
| RD_335436768755_000 | computation | MgSi in AFLOW crystal prototype A5B6_mC22_12_a2i_3i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_335441693553_000 | computation | Reference Data From Materials Project: {formula:YbTlS2,spaceGroup:R-3m,id:mp-16472} |
| RD_335444532121_000 | computation | Reference Data From Materials Project: {formula:Ni3Se2,spaceGroup:R32,id:mp-2056} |
| RD_335451657855_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg5,spaceGroup:P4/mbm,id:mp-759790} |
| RD_335453445887_000 | computation | Reference Data From Materials Project: {formula:Ti5Fe7O18,spaceGroup:P1,id:mp-690492} |
| RD_335513392245_000 | computation | Reference Data From Materials Project: {formula:Na2Sr3P4,spaceGroup:P2_1/c,id:mp-676212} |
| RD_335544395259_000 | computation | Reference Data From Materials Project: {formula:LiCoP2O7,spaceGroup:P1,id:mp-585190} |
| RD_335561879206_000 | computation | Reference Data From Materials Project: {formula:CoPHO5,spaceGroup:P-1,id:mp-772257} |
| RD_335571696785_000 | computation | Reference Data From Materials Project: {formula:SrPuO4,spaceGroup:R-3m,id:mp-8146} |
| RD_335574612233_000 | computation | Reference Data From Materials Project: {formula:ThSe,spaceGroup:Pm-3m,id:mp-10646} |
| RD_335576727534_000 | computation | Reference Data From Materials Project: {formula:Mn6O11F,spaceGroup:C2,id:mp-782716} |
| RD_335583457446_000 | computation | Reference Data From Materials Project: {formula:Na3B5(HO5)2,spaceGroup:Pca2_1,id:mp-722369} |
| RD_335601256142_000 | computation | Reference Data From Materials Project: {formula:VAgO3,spaceGroup:Cm,id:mp-566337} |
| RD_335611754687_000 | computation | Reference Data From Materials Project: {formula:Al8P8H34N7O36F5,spaceGroup:P1,id:mp-693763} |
| RD_335631063181_000 | computation | Reference Data From Materials Project: {formula:LiCu4(PO4)3,spaceGroup:Pmnn,id:mp-762274} |
| RD_335637279965_000 | computation | Reference Data From Materials Project: {formula:MnSiRh2,spaceGroup:Fm-3m,id:mp-865015} |
| RD_335658026370_000 | computation | Reference Data From Materials Project: {formula:Li4V2SiGeO10,spaceGroup:P-4m2,id:mp-774004} |
| RD_335663674069_000 | computation | Reference Data From Materials Project: {formula:NiAgO2,spaceGroup:R-3m,id:mp-19069} |
| RD_335681756040_000 | computation | Reference Data From Materials Project: {formula:Hf2Si,spaceGroup:I4/mcm,id:mp-9938} |
| RD_335685510142_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:I-4,id:mp-777130} |
| RD_335689540772_000 | computation | Reference Data From Materials Project: {formula:Ca3FeRhO6,spaceGroup:R-3c,id:mp-18843} |
| RD_335692382995_000 | computation | Reference Data From Materials Project: {formula:La3Ga5O12,spaceGroup:Ia-3d,id:mp-780561} |
| RD_335702586751_000 | computation | Reference Data From Materials Project: {formula:U2PbSe5,spaceGroup:P2_1/c,id:mp-616821} |
| RD_335710897156_000 | computation | Reference Data From Materials Project: {formula:Li5Fe3(BO3)4,spaceGroup:Pc,id:mp-767724} |
| RD_335720341262_000 | computation | Reference Data From Materials Project: {formula:Ni(IO3)2,spaceGroup:P2_1/c,id:mp-780326} |
| RD_335725201736_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co3(TeO8)2,spaceGroup:Cm,id:mp-849468} |
| RD_335734365374_000 | computation | Reference Data From Materials Project: {formula:LiCr6P7O24,spaceGroup:P2_1/m,id:mp-504358} |
| RD_335747622982_000 | computation | Reference Data From Materials Project: {formula:Ba11(Ta3S13)2,spaceGroup:P1,id:mp-676889} |
| RD_335753320889_000 | computation | Reference Data From Materials Project: {formula:K3Co(NO2)6,spaceGroup:Fm3,id:mp-24871} |
| RD_335758573947_000 | computation | Reference Data From Materials Project: {formula:K3Nb8O21,spaceGroup:P6_3/mcm,id:mp-5867} |
| RD_335760861930_000 | computation | Reference Data From Materials Project: {formula:BaTa6O16,spaceGroup:C2mm,id:mp-769349} |
| RD_335773204106_000 | computation | Reference Data From Materials Project: {formula:MnV,spaceGroup:Pm-3m,id:mp-316} |
| RD_335786470995_000 | computation | Reference Data From Materials Project: {formula:Ce(NiAs)2,spaceGroup:P4/nmm,id:mp-610645} |
| RD_335809389111_000 | computation | Reference Data From Materials Project: {formula:Cs3B12H12Cl,spaceGroup:R-3m,id:mp-24799} |
| RD_335820682713_000 | computation | Reference Data From Materials Project: {formula:HoNiSb,spaceGroup:F-43m,id:mp-4174} |
| RD_335829661633_000 | computation | Reference Data From Materials Project: {formula:Ti9Se2,spaceGroup:Pmcb,id:mp-619905} |
| RD_335871669183_000 | computation | Reference Data From Materials Project: {formula:K3CuP2S7,spaceGroup:P2_1/c,id:mp-558415} |
| RD_335898197262_000 | computation | Reference Data From Materials Project: {formula:Pr3BWO9,spaceGroup:P6_3,id:mp-566052} |
| RD_335913369002_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_335917745733_000 | computation | Reference Data From Materials Project: {formula:Nd3AlN,spaceGroup:Pm-3m,id:mp-21910} |
| RD_335941334304_000 | computation | Reference Data From Materials Project: {formula:Ce2SiTeO4,spaceGroup:Pbcm,id:mp-542663} |
| RD_335969724339_000 | computation | Reference Data From Materials Project: {formula:Pr3GaC,spaceGroup:Pm-3m,id:mp-8368} |
| RD_335991574338_000 | computation | Reference Data From Materials Project: {formula:Hf(MnGe)6,spaceGroup:P6/mmm,id:mp-22018} |
| RD_336002062598_000 | computation | Reference Data From Materials Project: {formula:La(NiAs)2,spaceGroup:P4/nmm,id:mp-20044} |
| RD_336002270381_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_155490086486_000 and ClusterEnergyAndForces_3atom_Si__TE_155490086486_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_336020716800_000 | computation | Reference Data From Materials Project: {formula:Cs5Ti6AgSe27,spaceGroup:P31c,id:mp-16000} |
| RD_336026422494_000 | computation | Reference Data From Materials Project: {formula:La5Si5I3,spaceGroup:C2/m,id:mp-570723} |
| RD_336033667168_000 | computation | Reference Data From Materials Project: {formula:Na3SiH5O6,spaceGroup:Pbca,id:mp-721564} |
| RD_336034090372_000 | computation | Reference Data From Materials Project: {formula:Ni,spaceGroup:Fm-3m,id:mp-23} |
| RD_336035463428_000 | computation | Reference Data From Materials Project: {formula:Sb2O3,spaceGroup:Pbnb,id:mp-2136} |
| RD_336036523732_000 | computation | Reference Data From Materials Project: {formula:Rb2NaNb6(PO8)3,spaceGroup:C2,id:mp-677731} |
| RD_336049431426_000 | computation | Reference Data From Materials Project: {formula:K3SiN(OF2)3,spaceGroup:P6_3/mmc,id:mp-6872} |
| RD_336058869999_000 | computation | Reference Data From Materials Project: {formula:CdCuSb,spaceGroup:F-43m,id:mp-10685} |
| RD_336059300104_000 | computation | Reference Data From Materials Project: {formula:CePd5,spaceGroup:P6/mmm,id:mp-22217} |
| RD_336089067512_000 | computation | Reference Data From Materials Project: {formula:Ca(CuGe)2,spaceGroup:I4/mmm,id:mp-4441} |
| RD_336107929661_000 | computation | Reference Data From Materials Project: {formula:CaV2(PO5)2,spaceGroup:F2dd,id:mp-566640} |
| RD_336114695984_000 | computation | Reference Data From Materials Project: {formula:NaLi7Fe8(SiO3)16,spaceGroup:P1,id:mp-775490} |
| RD_336124601246_000 | computation | Reference Data From Materials Project: {formula:CuBiS2,spaceGroup:Pmnb,id:mp-22982} |
| RD_336127471153_000 | computation | Reference Data From Materials Project: {formula:NbGeRh,spaceGroup:F-43m,id:mp-961726} |
| RD_336127646666_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:Fm-3m,id:mp-10630} |
| RD_336137258423_000 | computation | HgS in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_336165769328_000 | computation | Reference Data From Materials Project: {formula:Cr7Se8,spaceGroup:C2/m,id:mp-696673} |
| RD_336172673713_000 | computation | Reference Data From Materials Project: {formula:Zr9(NiP2)2,spaceGroup:P4/mbm,id:mp-505278} |
| RD_336176456775_000 | computation | Reference Data From Materials Project: {formula:Tl2Ge2O7,spaceGroup:Fd-3m,id:mp-755159} |
| RD_336182757046_000 | computation | CrO in AFLOW crystal prototype AB2_oP6_58_a_g (Hydrophilite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_336196104352_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:P2_1/c,id:mp-767860} |
| RD_336202663782_000 | computation | Reference Data From Materials Project: {formula:Gd2(WO4)3,spaceGroup:P2_1/c,id:mp-779225} |
| RD_336210801542_000 | computation | Reference Data From Materials Project: {formula:Li2U(MoO5)2,spaceGroup:P-1,id:mp-565208} |
| RD_336213469867_000 | computation | Reference Data From Materials Project: {formula:In5Br7,spaceGroup:Cc,id:mp-652621} |
| RD_336215796199_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_336220484508_000 | computation | Bi in AFLOW crystal prototype A_mP4_11_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_336229589173_000 | computation | Reference Data From Materials Project: {formula:K3MnO4,spaceGroup:I-42m,id:mp-19140} |
| RD_336242199281_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_336247188869_000 | computation | Reference Data From Materials Project: {formula:AlVNi,spaceGroup:F-43m,id:mp-961650} |
| RD_336255382835_000 | computation | Reference Data From Materials Project: {formula:CaI2,spaceGroup:P-3m1,id:mp-30031} |
| RD_336304655850_000 | computation | Reference Data From Materials Project: {formula:LiCoHSO5,spaceGroup:P2_1/c,id:mp-942704} |
| RD_336319698299_000 | computation | Reference Data From Materials Project: {formula:Yb2Ge,spaceGroup:Pmnb,id:mp-1694} |
| RD_336321745105_000 | computation | Reference Data From Materials Project: {formula:LaGeRu,spaceGroup:P4/nmm,id:mp-19898} |
| RD_336330909469_000 | computation | Reference Data From Materials Project: {formula:LiMn3(BO3)3,spaceGroup:P1,id:mp-850395} |
| RD_336357809017_000 | computation | Reference Data From Materials Project: {formula:LiB(HO2)2,spaceGroup:P2_1/c,id:mp-698205} |
| RD_336368290484_000 | computation | Reference Data From Materials Project: {formula:Mn3O5F,spaceGroup:Pm,id:mp-849439} |
| RD_336389767728_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Fd-3m,id:mp-688785} |
| RD_336396591493_000 | computation | Reference Data From Materials Project: {formula:Na7Au5S6,spaceGroup:Pcan,id:mp-28856} |
| RD_336419326781_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:P31c,id:mp-31532} |
| RD_336448471551_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Nb3V3O16,spaceGroup:Cm,id:mp-761978} |
| RD_336456326846_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_336466771418_000 | computation | Reference Data From Materials Project: {formula:Rb4Tc6S13,spaceGroup:C2/c,id:mp-14858} |
| RD_336469866825_000 | computation | Reference Data From Materials Project: {formula:KPrSiSe4,spaceGroup:P2_1,id:mp-13538} |
| RD_336476901574_000 | computation | Reference Data From Materials Project: {formula:Ba4Ti3O10,spaceGroup:F2mm,id:mp-771189} |
| RD_336480586713_000 | computation | Reference Data From Materials Project: {formula:K3LiSiO4,spaceGroup:P2_1/c,id:mp-561474} |
| RD_336502220292_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:I-42d,id:mp-758604} |
| RD_336541317715_000 | computation | Reference Data From Materials Project: {formula:Ba2YI7,spaceGroup:P2_1/c,id:mp-768426} |
| RD_336543809241_000 | computation | Reference Data From Materials Project: {formula:TmSe,spaceGroup:Fm-3m,id:mp-2822} |
| RD_336552204330_000 | computation | Reference Data From Materials Project: {formula:BaAl2O6,spaceGroup:Pbca,id:mp-867936} |
| RD_336579062002_000 | computation | MgSi 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_GGA'], 'ldau_type': 0} |
| RD_336604528908_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-778033} |
| RD_336609290443_000 | computation | Reference Data From Materials Project: {formula:Er2Al3Co,spaceGroup:P6_3/mmc,id:mp-567849} |
| RD_336609720149_000 | computation | Reference Data From Materials Project: {formula:Mn3(O2F)2,spaceGroup:P1,id:mp-763176} |
| RD_336620355634_000 | computation | Reference Data From Materials Project: {formula:ZnNiSb,spaceGroup:F-43m,id:mp-11621} |
| RD_336632404851_000 | computation | Reference Data From Materials Project: {formula:Sr5In3,spaceGroup:I4/mcm,id:mp-570362} |
| RD_336635241751_000 | computation | Reference Data From Materials Project: {formula:Ce5Dy2O13,spaceGroup:R3m,id:mp-753763} |
| RD_336671680571_000 | computation | Reference Data From Materials Project: {formula:Sc6Si7Ni16,spaceGroup:Fm-3m,id:mp-5382} |
| RD_336679479388_000 | computation | Reference Data From Materials Project: {formula:Li2Mn4O7F,spaceGroup:Cm,id:mp-767047} |
| RD_336698090169_000 | computation | Reference Data From Materials Project: {formula:LiCaPb,spaceGroup:P-6m2,id:mp-20998} |
| RD_336710925694_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3/mmc,id:mp-4798} |
| RD_336738550169_000 | computation | Reference Data From Materials Project: {formula:Na2UBr6,spaceGroup:P-3m1,id:mp-568694} |
| RD_336758538638_000 | computation | Reference Data From Materials Project: {formula:AlBiO3,spaceGroup:R3c,id:mp-551918} |
| RD_336805256622_000 | computation | Reference Data From Materials Project: {formula:KSb4F13,spaceGroup:I-4,id:mp-27211} |
| RD_336825930622_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:C2/m,id:mp-780541} |
| RD_336844173089_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi2Br9,spaceGroup:P-3m1,id:mp-27544} |
| RD_336846574246_000 | computation | Reference Data From Materials Project: {formula:SiBi3O7,spaceGroup:P6_3,id:mp-753860} |
| RD_336853928569_000 | computation | Reference Data From Materials Project: {formula:Sr2La18AlSi11O52,spaceGroup:P1,id:mp-677529} |
| RD_336856631424_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CrO8,spaceGroup:R-3m,id:mp-771759} |
| RD_336874173958_000 | computation | Reference Data From Materials Project: {formula:Ba3(GeN)2,spaceGroup:P2_1/m,id:mp-29092} |
| RD_336876395870_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P622,id:mp-555823} |
| RD_336880337248_000 | computation | Reference Data From Materials Project: {formula:Mg3P2,spaceGroup:Pn-3m,id:mp-8085} |
| RD_336897438393_000 | computation | Reference Data From Materials Project: {formula:CsGeI3,spaceGroup:Cm,id:mp-642690} |
| RD_336926273947_000 | computation | Reference Data From Materials Project: {formula:Mn3PtN,spaceGroup:Pm-3m,id:mp-7070} |
| RD_336938372443_000 | computation | Reference Data From Materials Project: {formula:Li6FeCoP2(CO7)2,spaceGroup:Pm,id:mp-767298} |
| RD_336948879638_000 | computation | Reference Data From Materials Project: {formula:Ho5Ni2Sb,spaceGroup:I4/mcm,id:mp-10500} |
| RD_336957921636_000 | computation | Reference Data From Materials Project: {formula:ScBi,spaceGroup:Fm-3m,id:mp-570632} |
| RD_336964232808_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2P5O18,spaceGroup:P-1,id:mp-26245} |
| RD_336974992608_000 | computation | Reference Data From Materials Project: {formula:Na3Zr2Si2PO12,spaceGroup:P1,id:mp-532695} |
| RD_336981223521_000 | computation | Reference Data From Materials Project: {formula:Sr10Al4Si6O,spaceGroup:Immm,id:mp-556496} |
| RD_336992972825_000 | computation | Reference Data From Materials Project: {formula:Sr2NiMoO6,spaceGroup:I4/m,id:mp-18940} |
| RD_336996749969_000 | computation | Reference Data From Materials Project: {formula:InTeI7,spaceGroup:Pbn2_1,id:mp-680058} |
| RD_337010121876_000 | computation | Reference Data From Materials Project: {formula:CuH4(IO4)2,spaceGroup:P2_1/c,id:mp-756758} |
| RD_337015926558_000 | computation | Reference Data From Materials Project: {formula:Ca3AlAs3,spaceGroup:Pmnb,id:mp-17186} |
| RD_337019355232_000 | computation | Reference Data From Materials Project: {formula:Li5Fe7O12,spaceGroup:C2,id:mp-771531} |
| RD_337039661500_000 | computation | Reference Data From Materials Project: {formula:Nd6S4BrN3,spaceGroup:Pmnb,id:mp-559019} |
| RD_337054419601_000 | computation | Reference Data From Materials Project: {formula:Mn7(PO4)6,spaceGroup:P-1,id:mp-770696} |
| RD_337054855654_000 | computation | Reference Data From Materials Project: {formula:Y2Al,spaceGroup:Pmnb,id:mp-11230} |
| RD_337057789827_000 | computation | Reference Data From Materials Project: {formula:Ba14Na21CaN6,spaceGroup:C2/m,id:mp-570644} |
| RD_337068111478_000 | computation | Reference Data From Materials Project: {formula:SiW3,spaceGroup:Im-3m,id:mp-570334} |
| RD_337076977029_000 | computation | Reference Data From Materials Project: {formula:YRh,spaceGroup:Pm-3m,id:mp-191} |
| RD_337088777550_000 | computation | Reference Data From Materials Project: {formula:ScCo,spaceGroup:Pm-3m,id:mp-2212} |
| RD_337102886445_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_310107891126_000 and ClusterEnergyAndForces_3atom_Si__TE_310107891126_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_337166352513_000 | computation | Reference Data From Materials Project: {formula:Rb2BaNb2Se11,spaceGroup:P2_1/c,id:mp-571293} |
| RD_337185476667_000 | computation | Reference Data From Materials Project: {formula:Ti2O3,spaceGroup:P-31c,id:mp-776655} |
| RD_337226033329_000 | computation | Reference Data From Materials Project: {formula:Mn7V(PO4)12,spaceGroup:P1,id:mp-773374} |
| RD_337252850846_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-851262} |
| RD_337268943127_000 | computation | TeZn 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_337280961001_000 | computation | FeW in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_337294963212_000 | computation | Reference Data From Materials Project: {formula:K(BH)6,spaceGroup:Fm3,id:mp-24239} |
| RD_337354055434_000 | computation | Reference Data From Materials Project: {formula:Ce4ThO9,spaceGroup:I-4,id:mp-753456} |
| RD_337363832520_000 | computation | Reference Data From Materials Project: {formula:Co5CuO8,spaceGroup:R-3m,id:mp-761404} |
| RD_337399803406_000 | computation | Reference Data From Materials Project: {formula:NaGeAu,spaceGroup:Imm2,id:mp-9249} |
| RD_337413662200_000 | computation | Reference Data From Materials Project: {formula:TmPaOs2,spaceGroup:Fm-3m,id:mp-862776} |
| RD_337415987965_000 | computation | Reference Data From Materials Project: {formula:ErSn2,spaceGroup:Cmcm,id:mp-30613} |
| RD_337416065665_000 | computation | Reference Data From Materials Project: {formula:Li(NiO2)2,spaceGroup:P4_332,id:mp-774941} |
| RD_337418650808_000 | computation | Reference Data From Materials Project: {formula:NdInPd,spaceGroup:P-62m,id:mp-642019} |
| RD_337419308228_000 | computation | Reference Data From Materials Project: {formula:CsRb(MnCl3)2,spaceGroup:P6_3/mmc,id:mp-568508} |
| RD_337439825441_000 | computation | Reference Data From Materials Project: {formula:Li2FeCuO4,spaceGroup:P2/m,id:mp-773460} |
| RD_337441455510_000 | computation | Reference Data From Materials Project: {formula:InSe,spaceGroup:P6_3/mmc,id:mp-20485} |
| RD_337444052641_000 | computation | Reference Data From Materials Project: {formula:BaZnCO3F2,spaceGroup:P6_3/m,id:mp-11166} |
| RD_337449063294_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-779298} |
| RD_337471379506_000 | computation | Reference Data From Materials Project: {formula:MnSi,spaceGroup:P2_13,id:mp-1431} |
| RD_337479773904_000 | computation | Reference Data From Materials Project: {formula:Li2MnV3O8,spaceGroup:R3m,id:mp-775106} |
| RD_337490991979_000 | computation | Reference Data From Materials Project: {formula:P6(Pb2O5)5,spaceGroup:P2_1,id:mp-677454} |
| RD_337508349622_000 | computation | Reference Data From Materials Project: {formula:Cs2GeTe4,spaceGroup:Pcmn,id:mp-662549} |
| RD_337510882786_000 | computation | CNb 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_337525725830_000 | computation | Reference Data From Materials Project: {formula:Ce3Tl,spaceGroup:Pm-3m,id:mp-21412} |
| RD_337525784568_000 | computation | SZn 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_337527435129_000 | computation | Reference Data From Materials Project: {formula:La(CoGe)2,spaceGroup:I4/mmm,id:mp-19939} |
| RD_337552187850_000 | computation | Reference Data From Materials Project: {formula:NdRu2,spaceGroup:Fd-3m,id:mp-1781} |
| RD_337578258959_000 | computation | Reference Data From Materials Project: {formula:LiNbNiO4,spaceGroup:P4_322,id:mp-779181} |
| RD_337595691868_000 | computation | Reference Data From Materials Project: {formula:Ta2O,spaceGroup:I-43m,id:mp-27873} |
| RD_337637854774_000 | computation | SeZn 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_337648191209_000 | computation | Reference Data From Materials Project: {formula:TbCu(WO4)2,spaceGroup:P-1,id:mp-505190} |
| RD_337655821750_000 | computation | Reference Data From Materials Project: {formula:ICl2,spaceGroup:P4_2/mnm,id:mp-864616} |
| RD_337668705530_000 | computation | MgZn in AFLOW crystal prototype A2B11_cP39_200_f_begik (Mg2Zn11). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_337677151421_000 | computation | Reference Data From Materials Project: {formula:Pr2C(NO)2,spaceGroup:P-3m1,id:mp-9497} |
| RD_337685135191_000 | computation | Reference Data From Materials Project: {formula:Li3MnV(PO4)3,spaceGroup:P1,id:mp-775267} |
| RD_337686883201_000 | computation | Reference Data From Materials Project: {formula:GaN,spaceGroup:F-43m,id:mp-830} |
| RD_337687885266_000 | computation | Reference Data From Materials Project: {formula:YSiCu,spaceGroup:P6_3/mmc,id:mp-8126} |
| RD_337696385353_000 | computation | Reference Data From Materials Project: {formula:BiTePt,spaceGroup:P2_13,id:mp-29638} |
| RD_337700082356_000 | computation | Reference Data From Materials Project: {formula:Li2NbV3O8,spaceGroup:R-3m,id:mp-774016} |
| RD_337729058546_000 | computation | Reference Data From Materials Project: {formula:Sm(SiPt)2,spaceGroup:I4/mmm,id:mp-4896} |
| RD_337754147190_000 | computation | Reference Data From Materials Project: {formula:Tb2Sb5,spaceGroup:P2_1/m,id:mp-641945} |
| RD_337759688436_000 | computation | Reference Data From Materials Project: {formula:NaPt2,spaceGroup:Fd-3m,id:mp-2271} |
| RD_337762043889_000 | computation | Reference Data From Materials Project: {formula:CsSrF3,spaceGroup:Pm-3m,id:mp-8397} |
| RD_337763274194_000 | computation | Reference Data From Materials Project: {formula:GdMnSi,spaceGroup:P4/nmm,id:mp-20553} |
| RD_337765113731_000 | computation | Reference Data From Materials Project: {formula:Li2V(Si2O5)2,spaceGroup:P-1,id:mp-767582} |
| RD_337767218345_000 | computation | Reference Data From Materials Project: {formula:Ba6Hf5S16,spaceGroup:I4/mmm,id:mp-554688} |
| RD_337770537300_000 | computation | Reference Data From Materials Project: {formula:Ca11Ga7,spaceGroup:Fm-3m,id:mp-30474} |
| RD_337782036679_000 | computation | Reference Data From Materials Project: {formula:TiP2O7,spaceGroup:P2_1/c,id:mp-761041} |
| RD_337785572885_000 | computation | Reference Data From Materials Project: {formula:Ce(GePt)2,spaceGroup:P4/nmm,id:mp-20400} |
| RD_337820902583_000 | computation | Reference Data From Materials Project: {formula:LuMnO3,spaceGroup:Pbnm,id:mp-25029} |
| RD_337822629623_000 | computation | Reference Data From Materials Project: {formula:Ta2B,spaceGroup:I4/mcm,id:mp-1032} |
| RD_337837099734_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_337838297389_000 | computation | Reference Data From Materials Project: {formula:Nd2As6Xe5F46,spaceGroup:C2/m,id:mp-559792} |
| RD_337838734634_000 | computation | Reference Data From Materials Project: {formula:Sr2N,spaceGroup:R-3m,id:mp-1245} |
| RD_337841321174_000 | computation | Reference Data From Materials Project: {formula:CaHfBe,spaceGroup:F-43m,id:mp-631479} |
| RD_337841750683_000 | computation | Ca in AFLOW crystal prototype A_tI8_140_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_337842919551_000 | computation | Reference Data From Materials Project: {formula:ScCo2,spaceGroup:Fd-3m,id:mp-253} |
| RD_337864223973_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764702} |
| RD_337867292091_000 | computation | Reference Data From Materials Project: {formula:ScBIr3,spaceGroup:Pm-3m,id:mp-10113} |
| RD_337872758860_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(P2O7)4,spaceGroup:P1,id:mp-850246} |
| RD_337901683820_000 | computation | Reference Data From Materials Project: {formula:Li(NiS)2,spaceGroup:P-3m1,id:mp-755570} |
| RD_337906354494_000 | computation | Reference Data From Materials Project: {formula:K2PtCl6,spaceGroup:Fm-3m,id:mp-23513} |
| RD_337919031060_000 | computation | Reference Data From Materials Project: {formula:NiH12SO10,spaceGroup:P4_12_12,id:mp-578721} |
| RD_337933931432_000 | computation | Reference Data From Materials Project: {formula:CsSb(PO4)2,spaceGroup:P-3,id:mp-554822} |
| RD_337935124997_000 | computation | Reference Data From Materials Project: {formula:Dy7(CuTe4)3,spaceGroup:P1,id:mp-676306} |
| RD_337974511991_000 | computation | Reference Data From Materials Project: {formula:Hg5Pd2,spaceGroup:P4/mbm,id:mp-30721} |
| RD_337990851919_000 | computation | Reference Data From Materials Project: {formula:LiTeHO4,spaceGroup:P2_1,id:mp-760684} |
| RD_338001049528_000 | computation | Reference Data From Materials Project: {formula:VSi2,spaceGroup:P6_222,id:mp-10711} |
| RD_338001058475_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2(PO4)3,spaceGroup:P1,id:mp-770168} |
| RD_338015016425_000 | computation | Reference Data From Materials Project: {formula:La5(Mo16O27)2,spaceGroup:P2_1/c,id:mp-654080} |
| RD_338017641061_000 | computation | Reference Data From Materials Project: {formula:RbNa7(CoO3)2,spaceGroup:C2/m,id:mp-555936} |
| RD_338080262339_000 | computation | Reference Data From Materials Project: {formula:U2CuAs2(HO)24,spaceGroup:P4/nnc,id:mp-698483} |
| RD_338081329120_000 | computation | Reference Data From Materials Project: {formula:LiAlS3(Cl2O3)2,spaceGroup:Pnma,id:mp-556310} |
| RD_338094390171_000 | computation | Reference Data From Materials Project: {formula:Cr2FeO4,spaceGroup:Fd-3m,id:mp-24900} |
| RD_338112595414_000 | computation | Reference Data From Materials Project: {formula:Li4TiCo3O8,spaceGroup:C2/m,id:mp-770897} |
| RD_338114336719_000 | computation | Reference Data From Materials Project: {formula:Bi8Rh8O27,spaceGroup:R3m,id:mp-766286} |
| RD_338116264284_000 | computation | Reference Data From Materials Project: {formula:Sr13Al6Si8O,spaceGroup:C2/m,id:mp-581263} |
| RD_338138346513_000 | computation | Reference Data From Materials Project: {formula:LiBeN,spaceGroup:P2_1/c,id:mp-29463} |
| RD_338175681372_000 | computation | Reference Data From Materials Project: {formula:ZrAlNi2,spaceGroup:Fm-3m,id:mp-3944} |
| RD_338188361333_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764514} |
| RD_338205198244_000 | computation | Reference Data From Materials Project: {formula:Zr3In,spaceGroup:Pm-3m,id:mp-20695} |
| RD_338211543031_000 | computation | Reference Data From Materials Project: {formula:LiCdPO4,spaceGroup:Pc2_1n,id:mp-556786} |
| RD_338225914322_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_630255335769_000 and ClusterEnergyAndForces_3atom_Si__TE_630255335769_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_338229071349_000 | computation | Reference Data From Materials Project: {formula:Nb6Cd(Br8O9)2,spaceGroup:Fd-3m,id:mp-868020} |
| RD_338247403686_000 | computation | Reference Data From Materials Project: {formula:PCl5,spaceGroup:C2/m,id:mp-569410} |
| RD_338278444270_000 | computation | Reference Data From Materials Project: {formula:BeRu2W,spaceGroup:Fm-3m,id:mp-862622} |
| RD_338300431092_000 | computation | Reference Data From Materials Project: {formula:K2Pu2O5,spaceGroup:P4/mmm,id:mp-862794} |
| RD_338307372749_000 | computation | Reference Data From Materials Project: {formula:Zr3(Bi5Br9)2,spaceGroup:P6_3,id:mp-531975} |
| RD_338318767010_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:R-3m,id:mp-19419} |
| RD_338344352477_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a random cluster of 3 silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests ClusterEnergyAndForces_3atom_Si__TE_060133463731_000 and ClusterEnergyAndForces_3atom_Si__TE_060133463731_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_338347530927_000 | computation | Reference Data From Materials Project: {formula:Cs2AgAuCl6,spaceGroup:Fm-3m,id:mp-568448} |
| RD_338355760297_000 | computation | Reference Data From Materials Project: {formula:CSNOF5,spaceGroup:P-1,id:mp-672266} |
| RD_338370755093_000 | computation | Reference Data From Materials Project: {formula:LiCu2P,spaceGroup:P-3m1,id:mp-22716} |
| RD_338375152406_000 | computation | Reference Data From Materials Project: {formula:Ba5Co5ClO13,spaceGroup:P6_3/mmc,id:mp-505813} |
| RD_338381389934_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2V5O12,spaceGroup:P2_1,id:mp-762531} |
| RD_338382979453_000 | computation | Reference Data From Materials Project: {formula:H4CN5Cl,spaceGroup:Cc,id:mp-696231} |
| RD_338440045798_000 | computation | Reference Data From Materials Project: {formula:Sr2Mn2O5,spaceGroup:Pmcb,id:mp-18798} |
| RD_338539071245_000 | computation | Reference Data From Materials Project: {formula:Tc,spaceGroup:Fm-3m,id:mp-8638} |
| RD_338543852515_000 | computation | Reference Data From Materials Project: {formula:LiPt2,spaceGroup:Fd-3m,id:mp-30764} |
| RD_338548170522_000 | computation | Reference Data From Materials Project: {formula:CuW3Cl7,spaceGroup:Pn3,id:mp-29557} |
| RD_338574866109_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Ru, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8639) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_338610382094_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:R-3m,id:mp-121} |
| RD_338695623690_000 | computation | Reference Data From Materials Project: {formula:K,spaceGroup:Im-3m,id:mp-58} |
| RD_338705680873_000 | computation | Reference Data From Materials Project: {formula:Tb3Mn3Ga2Si,spaceGroup:P-62m,id:mp-22582} |
| RD_338715880766_000 | computation | Reference Data From Materials Project: {formula:Sn4SI6,spaceGroup:C2/m,id:mp-540644} |
| RD_338716318509_000 | computation | Reference Data From Materials Project: {formula:TiAgF6,spaceGroup:P-1,id:mp-10810} |
| RD_338717015211_000 | computation | Reference Data From Materials Project: {formula:Ba3Lu(BO2)9,spaceGroup:P6_3/m,id:mp-561253} |
| RD_338718263632_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:P2_1,id:mp-32029} |
| RD_338726086416_000 | computation | Reference Data From Materials Project: {formula:Rb2TeBr6,spaceGroup:I4/m,id:mp-570324} |
| RD_338726298454_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_338742141431_000 | computation | Reference Data From Materials Project: {formula:Co3H2Se3O10,spaceGroup:P-1,id:mp-541296} |
| RD_338744791787_000 | computation | Reference Data From Materials Project: {formula:Li2VCrP2(O4F)2,spaceGroup:P-1,id:mp-763890} |
| RD_338748013976_000 | computation | Reference Data From Materials Project: {formula:ZnBr2,spaceGroup:R-3m,id:mp-569960} |
| RD_338749233608_000 | computation | Reference Data From Materials Project: {formula:NaH2CSO4F3,spaceGroup:P2_1/c,id:mp-601228} |
| RD_338762772090_000 | computation | Reference Data From Materials Project: {formula:LiCuPCO7,spaceGroup:P2_1,id:mp-25466} |
| RD_338770489545_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I2_13,id:mp-556537} |
| RD_338771391941_000 | computation | Reference Data From Materials Project: {formula:TbB4,spaceGroup:P4/mbm,id:mp-568225} |
| RD_338788300019_000 | computation | Reference Data From Materials Project: {formula:KPr(SeO4)2,spaceGroup:P2_1/c,id:mp-14316} |
| RD_338809390555_000 | computation | Reference Data From Materials Project: {formula:Na2Pr4Cl9O2,spaceGroup:P2_1/m,id:mp-555829} |
| RD_338810498345_000 | computation | Reference Data From Materials Project: {formula:LiCr3O8,spaceGroup:Pmnn,id:mp-699330} |
| RD_338824444585_000 | computation | Reference Data From Materials Project: {formula:Mn4O7F,spaceGroup:P1,id:mp-850518} |
| RD_338843125692_000 | computation | Reference Data From Materials Project: {formula:TbGePt,spaceGroup:Pmnb,id:mp-22324} |
| RD_338853089557_000 | computation | Reference Data From Materials Project: {formula:YHf2Pb,spaceGroup:Fm-3m,id:mp-636698} |
| RD_338854930420_000 | computation | Reference Data From Materials Project: {formula:CaRe2Si,spaceGroup:Fm-3m,id:mp-631420} |
| RD_338901992275_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Co5O16,spaceGroup:Cm,id:mp-771756} |
| RD_338910681695_000 | computation | OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_338921543695_000 | computation | Reference Data From Materials Project: {formula:PuP,spaceGroup:Fm-3m,id:mp-926} |
| RD_338935047372_000 | computation | Reference Data From Materials Project: {formula:CsBePO4,spaceGroup:Pmnb,id:mp-15395} |
| RD_338942043974_000 | computation | Reference Data From Materials Project: {formula:Mn(InTe2)2,spaceGroup:I-42m,id:mp-675577} |
| RD_338944393495_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(PO4)2,spaceGroup:R3,id:mp-774182} |
| RD_338946741469_000 | computation | Reference Data From Materials Project: {formula:InAs,spaceGroup:F-43m,id:mp-20305} |
| RD_338952491478_000 | computation | Reference Data From Materials Project: {formula:RbNb(GeO3)3,spaceGroup:P-6c2,id:mp-540633} |
| RD_338953206707_000 | computation | Reference Data From Materials Project: {formula:Na2MgSiO4,spaceGroup:Pc,id:mp-6406} |
| RD_338954527155_000 | computation | Reference Data From Materials Project: {formula:NiSn,spaceGroup:Pmcb,id:mp-680646} |
| RD_338980214193_000 | computation | Reference Data From Materials Project: {formula:LiLa2Ir,spaceGroup:Fm-3m,id:mp-867806} |
| RD_338982734365_000 | computation | Reference Data From Materials Project: {formula:YCdGa,spaceGroup:F-43m,id:mp-961655} |
| RD_338991847146_000 | computation | Reference Data From Materials Project: {formula:Sr4MoN4O,spaceGroup:P2_1/m,id:mp-19649} |
| RD_339011247129_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-778762} |
| RD_339023141371_000 | computation | Reference Data From Materials Project: {formula:TmBO3,spaceGroup:P6_3/mcm,id:mp-17620} |
| RD_339025091876_000 | computation | Reference Data From Materials Project: {formula:Dy3Ni2,spaceGroup:C2/m,id:mp-7281} |
| RD_339028091458_000 | computation | Reference Data From Materials Project: {formula:Mn4(PO4)3,spaceGroup:Cc,id:mp-32010} |
| RD_339035872098_000 | computation | Reference Data From Materials Project: {formula:PNO,spaceGroup:P3_2,id:mp-38975} |
| RD_339059182805_000 | computation | Reference Data From Materials Project: {formula:Mn2CoSi,spaceGroup:F-43m,id:mp-13082} |
| RD_339063077844_000 | computation | Reference Data From Materials Project: {formula:SrCo12O19,spaceGroup:P6_3/mmc,id:mp-646402} |
| RD_339063588440_000 | computation | Reference Data From Materials Project: {formula:Y(SiRu)2,spaceGroup:I4/mmm,id:mp-568673} |
| RD_339080916684_000 | computation | Reference Data From Materials Project: {formula:LiFeP2HO7,spaceGroup:P-1,id:mp-780554} |
| RD_339085758101_000 | computation | Reference Data From Materials Project: {formula:BaCaI4,spaceGroup:P2_1/c,id:mp-766359} |
| RD_339096021498_000 | computation | Reference Data From Materials Project: {formula:Ba4Sn3O10,spaceGroup:Cmce,id:mp-772086} |
| RD_339114817722_000 | computation | Reference Data From Materials Project: {formula:K2UTe3,spaceGroup:C2/m,id:mp-10434} |
| RD_339123201634_000 | computation | Reference Data From Materials Project: {formula:Li2Ni2(SO4)3,spaceGroup:Pbcn,id:mp-770331} |
| RD_339148632546_000 | computation | Reference Data From Materials Project: {formula:YbYRh2,spaceGroup:Fm-3m,id:mp-865429} |
| RD_339152019673_000 | computation | Reference Data From Materials Project: {formula:Li6Fe2C4SO16,spaceGroup:Fd3,id:mp-770599} |
| RD_339162692788_000 | computation | Reference Data From Materials Project: {formula:Rb2Mo15S19,spaceGroup:R-3c,id:mp-566185} |
| RD_339184074750_000 | computation | Reference Data From Materials Project: {formula:Ta2C,spaceGroup:P-3m1,id:mp-7088} |
| RD_339211423238_000 | computation | Reference Data From Materials Project: {formula:K3Fe5(PO4)6,spaceGroup:C2/c,id:mp-579722} |
| RD_339218640688_000 | computation | C in AFLOW crystal prototype A_hP2_191_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_339229168584_000 | computation | Reference Data From Materials Project: {formula:Co(Bi5O8)5,spaceGroup:P23,id:mp-761980} |
| RD_339229477760_000 | computation | Reference Data From Materials Project: {formula:Lu2GeO5,spaceGroup:C2/c,id:mp-755373} |
| RD_339233631097_000 | computation | Reference Data From Materials Project: {formula:LiPWO5,spaceGroup:C2/c,id:mp-763474} |
| RD_339236197886_000 | computation | Reference Data From Materials Project: {formula:Ti3Al,spaceGroup:P6_3/mmc,id:mp-1823} |
| RD_339260931563_000 | computation | Reference Data From Materials Project: {formula:SbIrS,spaceGroup:P2_13,id:mp-8630} |
| RD_339266919510_000 | computation | Reference Data From Materials Project: {formula:BaAl2,spaceGroup:Fd-3m,id:mp-551} |
| RD_339285736260_000 | computation | Hg in AFLOW crystal prototype A_hR1_166_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_339286915049_000 | computation | Reference Data From Materials Project: {formula:Sr2Zr7O16,spaceGroup:R-3,id:mp-770419} |
| RD_339300580036_000 | computation | Reference Data From Materials Project: {formula:Tm,spaceGroup:Fm-3m,id:mp-10660} |
| RD_339305902196_000 | computation | Reference Data From Materials Project: {formula:SnHg6(As2Br3)2,spaceGroup:P2_13,id:mp-567185} |
| RD_339308234153_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3802} |
| RD_339326921522_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ccmm,id:mp-600063} |
| RD_339329613958_000 | computation | Reference Data From Materials Project: {formula:Re2NiO8,spaceGroup:P-3,id:mp-32311} |
| RD_339344816330_000 | computation | Reference Data From Materials Project: {formula:LiI,spaceGroup:P6_3/mmc,id:mp-568273} |
| RD_339345499231_000 | computation | Reference Data From Materials Project: {formula:Nd2Sn3,spaceGroup:P-1,id:mp-30290} |
| RD_339362568756_000 | computation | CV in AFLOW crystal prototype AB2_oP12_60_c_d (metal-nitride; Fe2N1, ICSD #150889). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_339364271797_000 | computation | Reference Data From Materials Project: {formula:Li8ZrO6,spaceGroup:P6_3cm,id:mp-770648} |
| RD_339366775946_000 | computation | Reference Data From Materials Project: {formula:Ba3Sc(BO3)3,spaceGroup:P6_3cm,id:mp-14972} |
| RD_339367752943_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_339372105587_000 | computation | Reference Data From Materials Project: {formula:Sr4TiAs4,spaceGroup:P-43n,id:mp-15501} |
| RD_339382929974_000 | computation | Reference Data From Materials Project: {formula:MnV2Cr,spaceGroup:Fm-3m,id:mp-864953} |
| RD_339394943264_000 | computation | Reference Data From Materials Project: {formula:Zr4CuP,spaceGroup:P4/mcc,id:mp-581733} |
| RD_339404686162_000 | computation | Reference Data From Materials Project: {formula:Er3Ru2,spaceGroup:P6_3/m,id:mp-31198} |
| RD_339416672822_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_339422561200_000 | computation | BeO in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_339459295999_000 | computation | Reference Data From Materials Project: {formula:BaBe2(BO3)2,spaceGroup:Fddd,id:mp-555070} |
| RD_339468713390_000 | computation | Reference Data From Materials Project: {formula:YLuO3,spaceGroup:P6_3/mmc,id:mp-754226} |
| RD_339471537484_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/m,id:mp-25638} |
| RD_339486271876_000 | computation | Reference Data From Materials Project: {formula:Y2Ti2O7,spaceGroup:Fd-3m,id:mp-5373} |
| RD_339512141540_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:C2/m,id:mp-777211} |
| RD_339512729253_000 | computation | Reference Data From Materials Project: {formula:U(Al2Cu)4,spaceGroup:I4/mmm,id:mp-7248} |
| RD_339517664426_000 | computation | Reference Data From Materials Project: {formula:La,spaceGroup:P6_3/mmc,id:mp-26} |
| RD_339533458850_000 | computation | Reference Data From Materials Project: {formula:KRb2YF6,spaceGroup:P2_1/c,id:mp-7012} |
| RD_339576513188_000 | computation | Reference Data From Materials Project: {formula:AgSbO3,spaceGroup:R-3,id:mp-545999} |
| RD_339590690489_000 | computation | Reference Data From Materials Project: {formula:Ti(CuS)4,spaceGroup:I-42m,id:mp-29091} |
| RD_339614442953_000 | computation | Reference Data From Materials Project: {formula:V2P2O7,spaceGroup:P4_1,id:mp-776066} |
| RD_339618602998_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_339635052777_000 | computation | Reference Data From Materials Project: {formula:Ca5P3O12F,spaceGroup:P6_3/m,id:mp-6473} |
| RD_339655544212_000 | computation | Reference Data From Materials Project: {formula:CeGa4Os,spaceGroup:Pcmm,id:mp-30267} |
| RD_339669601519_000 | computation | Reference Data From Materials Project: {formula:Cu2(SO4)3,spaceGroup:Pbca,id:mp-851127} |
| RD_339674047295_000 | computation | Reference Data From Materials Project: {formula:K2SeBr6,spaceGroup:Fm-3m,id:mp-23036} |
| RD_339690371015_000 | computation | Reference Data From Materials Project: {formula:Ca6HfO8,spaceGroup:Fm-3m,id:mp-755421} |
| RD_339730016613_000 | computation | Reference Data From Materials Project: {formula:SnPt3C,spaceGroup:Pm-3m,id:mp-20446} |
| RD_339731688579_000 | computation | Reference Data From Materials Project: {formula:Sc2AgIr,spaceGroup:Fm-3m,id:mp-862432} |
| RD_339738226471_000 | computation | Reference Data From Materials Project: {formula:Ta4FeS8,spaceGroup:P6_3/mmc,id:mp-554416} |
| RD_339741384238_000 | computation | Reference Data From Materials Project: {formula:In2ReB,spaceGroup:Fm-3m,id:mp-631547} |
| RD_339742583231_000 | computation | Reference Data From Materials Project: {formula:K9Ta10O30,spaceGroup:P-1,id:mp-36002} |
| RD_339743229770_000 | computation | Reference Data From Materials Project: {formula:LaSnPd,spaceGroup:P-62m,id:mp-12510} |
| RD_339753313129_000 | computation | Reference Data From Materials Project: {formula:Li9Co3P8O29,spaceGroup:P-3c1,id:mp-585348} |
| RD_339778703334_000 | computation | Be in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_339785402972_000 | computation | Reference Data From Materials Project: {formula:NaMnSb,spaceGroup:P4/nmm,id:mp-20970} |
| RD_339813616620_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_339814558450_000 | computation | Reference Data From Materials Project: {formula:CaSiO3,spaceGroup:Pnam,id:mp-560885} |
| RD_339824603243_000 | computation | Reference Data From Materials Project: {formula:LiGaAg2,spaceGroup:Fm-3m,id:mp-865963} |
| RD_339835165054_000 | computation | Reference Data From Materials Project: {formula:K3AsSe3,spaceGroup:P2_13,id:mp-18594} |
| RD_339841157334_000 | computation | Reference Data From Materials Project: {formula:Pu3Ga,spaceGroup:Pm-3m,id:mp-20486} |
| RD_339856822592_000 | computation | Reference Data From Materials Project: {formula:Li5Mn6(BO3)6,spaceGroup:Cm,id:mp-779226} |
| RD_339861344606_000 | computation | Reference Data From Materials Project: {formula:Li4Fe(TeO4)3,spaceGroup:P2,id:mp-776188} |
| RD_339876065238_000 | computation | Reference Data From Materials Project: {formula:Li3H6Rh,spaceGroup:Pnma,id:mp-733455} |
| RD_339880511908_000 | computation | Reference Data From Materials Project: {formula:NaV2O4,spaceGroup:Pnmm,id:mp-783905} |
| RD_339883653451_000 | computation | Reference Data From Materials Project: {formula:CuCSN,spaceGroup:R3m,id:mp-672285} |
| RD_339906044240_000 | computation | Reference Data From Materials Project: {formula:Ho5Sn3,spaceGroup:P6_3/mcm,id:mp-30735} |
| RD_339923845775_000 | computation | Reference Data From Materials Project: {formula:K3MoF6,spaceGroup:Fm-3m,id:mp-553896} |
| RD_339925879375_000 | computation | Reference Data From Materials Project: {formula:NaInTe2,spaceGroup:I4/mcm,id:mp-22483} |
| RD_339963852040_000 | computation | Reference Data From Materials Project: {formula:Ga2S3,spaceGroup:Cc,id:mp-539} |
| RD_339971982307_000 | computation | Reference Data From Materials Project: {formula:ScAlIr2,spaceGroup:Fm-3m,id:mp-861507} |
| RD_339974434185_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:C2/m,id:mp-757690} |
| RD_339981487823_000 | computation | Reference Data From Materials Project: {formula:Be3Nb,spaceGroup:R-3m,id:mp-11273} |
| RD_339992961873_000 | computation | Reference Data From Materials Project: {formula:ZnH12(SO6)2,spaceGroup:P-1,id:mp-24345} |
| RD_339997092129_000 | computation | Reference Data From Materials Project: {formula:KZrPCO7,spaceGroup:P2_1,id:mp-757002} |
| RD_339998057931_000 | computation | Reference Data From Materials Project: {formula:PdSeO3,spaceGroup:C2/m,id:mp-546684} |
| RD_340004907037_000 | computation | Reference Data From Materials Project: {formula:HfRh3,spaceGroup:Pm-3m,id:mp-1027} |
| RD_340006268579_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3NiO8,spaceGroup:P-1,id:mp-769719} |
| RD_340010037927_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:Pmcb,id:mp-866470} |
| RD_340036151878_000 | computation | Reference Data From Materials Project: {formula:Nd2SiSeO4,spaceGroup:Pbcm,id:mp-18466} |
| RD_340039819855_000 | computation | Cu in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_340046572145_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_340057472034_000 | computation | Reference Data From Materials Project: {formula:Te2Au,spaceGroup:P2cm,id:mp-20123} |
| RD_340071410136_000 | computation | Reference Data From Materials Project: {formula:SbBr3,spaceGroup:P2_12_12_1,id:mp-27399} |
| RD_340089128274_000 | computation | Reference Data From Materials Project: {formula:Rb4CO4,spaceGroup:P-43m,id:mp-546320} |
| RD_340094673139_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_095612000718_000 and ClusterEnergyAndForces_4atom_Si__TE_095612000718_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_340106545037_000 | computation | Reference Data From Materials Project: {formula:Hg2BrN,spaceGroup:P6_3/mmc,id:mp-23354} |
| RD_340136983411_000 | computation | Reference Data From Materials Project: {formula:Na2Ni2O5,spaceGroup:P1,id:mp-778713} |
| RD_340138277609_000 | computation | Reference Data From Materials Project: {formula:Sm2Co7B3,spaceGroup:P6/mmm,id:mp-505207} |
| RD_340145992516_000 | computation | Reference Data From Materials Project: {formula:NbO2,spaceGroup:C2/m,id:mp-754698} |
| RD_340152735786_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)5,spaceGroup:Pc,id:mp-705030} |
| RD_340185033387_000 | computation | Reference Data From Materials Project: {formula:V3Sb,spaceGroup:Pm-3n,id:mp-1555} |
| RD_340202928952_000 | computation | Reference Data From Materials Project: {formula:V3O5F,spaceGroup:P1,id:mp-763990} |
| RD_340213398652_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-777432} |
| RD_340232312049_000 | computation | Reference Data From Materials Project: {formula:UGa,spaceGroup:Cmmm,id:mp-669923} |
| RD_340239178463_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:Cm,id:mp-780473} |
| RD_340251470762_000 | computation | Reference Data From Materials Project: {formula:ZrAsPd,spaceGroup:Pmnm,id:mp-669436} |
| RD_340261206768_000 | computation | Reference Data From Materials Project: {formula:Y4GaCo4,spaceGroup:C2/m,id:mp-21875} |
| RD_340270526936_000 | computation | Reference Data From Materials Project: {formula:LiSbS,spaceGroup:P1,id:mp-756006} |
| RD_340273022137_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)3,spaceGroup:P2_12_12_1,id:mp-759432} |
| RD_340307680709_000 | computation | Reference Data From Materials Project: {formula:TaTl3Se4,spaceGroup:I-43m,id:mp-10644} |
| RD_340311814535_000 | computation | Reference Data From Materials Project: {formula:Ca3Ga2(SiO4)3,spaceGroup:Ia-3d,id:mp-14050} |
| RD_340312931604_000 | computation | Reference Data From Materials Project: {formula:SrCu2(PO4)2,spaceGroup:Pbnb,id:mp-582585} |
| RD_340342068532_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_340365968343_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_340367836726_000 | computation | Reference Data From Materials Project: {formula:Na2Fe3(PO4)3,spaceGroup:C2/c,id:mp-566867} |
| RD_340368517776_000 | computation | Reference Data From Materials Project: {formula:Cs5CeNi2(NO2)12,spaceGroup:Pn3,id:mp-704975} |
| RD_340373401110_000 | computation | Reference Data From Materials Project: {formula:Ni6O7,spaceGroup:P-1,id:mp-767815} |
| RD_340397799263_000 | computation | Reference Data From Materials Project: {formula:TlInAs2O7,spaceGroup:P-1,id:mp-557583} |
| RD_340399758311_000 | computation | Reference Data From Materials Project: {formula:V2Cd(P2O7)2,spaceGroup:P-1,id:mp-19452} |
| RD_340400330093_000 | computation | Reference Data From Materials Project: {formula:PRu,spaceGroup:Pmnb,id:mp-12636} |
| RD_340409964316_000 | computation | Reference Data From Materials Project: {formula:Rb3Au3Cl8,spaceGroup:C2/c,id:mp-27301} |
| RD_340410113768_000 | computation | Reference Data From Materials Project: {formula:CsK2Ho(PO4)2,spaceGroup:P-3m1,id:mp-573324} |
| RD_340411712877_000 | computation | Reference Data From Materials Project: {formula:FeSn,spaceGroup:P6_3/mmc,id:mp-20512} |
| RD_340421523502_000 | computation | Reference Data From Materials Project: {formula:NaGdTiO4,spaceGroup:Pbma,id:mp-541513} |
| RD_340427782962_000 | computation | Reference Data From Materials Project: {formula:TbH2,spaceGroup:Fm-3m,id:mp-24724} |
| RD_340428067451_000 | computation | Reference Data From Materials Project: {formula:La3Ti2N3O4,spaceGroup:I-4m2,id:mp-754172} |
| RD_340432407403_000 | computation | Reference Data From Materials Project: {formula:HfAlCu2,spaceGroup:Fm-3m,id:mp-10887} |
| RD_340439469754_000 | computation | Reference Data From Materials Project: {formula:EuZrO3,spaceGroup:Pm-3m,id:mp-771055} |
| RD_340455871919_000 | computation | Reference Data From Materials Project: {formula:LiTaSiO5,spaceGroup:P2_1/c,id:mp-560297} |
| RD_340470212192_000 | computation | Reference Data From Materials Project: {formula:V4O7,spaceGroup:P-1,id:mp-715457} |
| RD_340525504079_000 | computation | Reference Data From Materials Project: {formula:ZrSiSe,spaceGroup:P4/nmm,id:mp-4628} |
| RD_340541849311_000 | computation | Reference Data From Materials Project: {formula:Co2HgO4,spaceGroup:Fd-3m,id:mp-769697} |
| RD_340546814045_000 | computation | Reference Data From Materials Project: {formula:LiNi5O3F5,spaceGroup:R3m,id:mp-765879} |
| RD_340582794247_000 | computation | Reference Data From Materials Project: {formula:Ba3GaSb3,spaceGroup:Pbnm,id:mp-28296} |
| RD_340601734371_000 | computation | Reference Data From Materials Project: {formula:RbMgF3,spaceGroup:Pm-3m,id:mp-8402} |
| RD_340611674798_000 | computation | Reference Data From Materials Project: {formula:CeCr2Si2C,spaceGroup:P4/mmm,id:mp-6258} |
| RD_340611991149_000 | computation | Reference Data From Materials Project: {formula:TeH14C2(NO2)4,spaceGroup:C2/c,id:mp-758675} |
| RD_340614357267_000 | computation | Reference Data From Materials Project: {formula:Lu8Te,spaceGroup:P-62m,id:mp-11584} |
| RD_340644897479_000 | computation | Reference Data From Materials Project: {formula:Ba3SiO,spaceGroup:Pbnm,id:mp-755363} |
| RD_340652119004_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_340662958741_000 | computation | Reference Data From Materials Project: {formula:Ba3Al2F12,spaceGroup:Pmnn,id:mp-3361} |
| RD_340664304793_000 | computation | Reference Data From Materials Project: {formula:Ni17S18,spaceGroup:R-3m,id:mp-28105} |
| RD_340664822469_000 | computation | Reference Data From Materials Project: {formula:Eu2SnS4,spaceGroup:Pcmn,id:mp-632490} |
| RD_340672362754_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_388402881746_000 and ClusterEnergyAndForces_4atom_Si__TE_388402881746_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_340673009971_000 | computation | Reference Data From Materials Project: {formula:AlAgS2,spaceGroup:P3m1,id:mp-7885} |
| RD_340675840434_000 | computation | Reference Data From Materials Project: {formula:LiMnF5,spaceGroup:P2_12_12_1,id:mp-764980} |
| RD_340680857692_000 | computation | Reference Data From Materials Project: {formula:Li6Mn5Fe(BO3)6,spaceGroup:Cm,id:mp-850228} |
| RD_340701879690_000 | computation | Reference Data From Materials Project: {formula:LiGdHg2,spaceGroup:Fm-3m,id:mp-867969} |
| RD_340715892002_000 | computation | Reference Data From Materials Project: {formula:Cr2PBrO4,spaceGroup:P2_1/c,id:mp-566926} |
| RD_340720016184_000 | computation | Reference Data From Materials Project: {formula:Er(Al2Fe)4,spaceGroup:I4/mmm,id:mp-3633} |
| RD_340723512620_000 | computation | Reference Data From Materials Project: {formula:LiPrHg2,spaceGroup:Fm-3m,id:mp-865738} |
| RD_340729957219_000 | computation | Reference Data From Materials Project: {formula:AgF,spaceGroup:Fm-3m,id:mp-7592} |
| RD_340735616811_000 | computation | Reference Data From Materials Project: {formula:CoAu2(CN)4,spaceGroup:P6_422,id:mp-570037} |
| RD_340737487231_000 | computation | Reference Data From Materials Project: {formula:K3TaS4,spaceGroup:Pnam,id:mp-18148} |
| RD_340759934152_000 | computation | Reference Data From Materials Project: {formula:Pr3(Al2Si3)2,spaceGroup:P-3m1,id:mp-571302} |
| RD_340772117671_000 | computation | Reference Data From Materials Project: {formula:Na2UF6,spaceGroup:P3,id:mp-558572} |
| RD_340787347055_000 | computation | Reference Data From Materials Project: {formula:YbTl3,spaceGroup:Pm-3m,id:mp-570164} |
| RD_340787387092_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:C2,id:mp-776682} |
| RD_340804774938_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_071867115829_000 and ClusterEnergyAndForces_6atom_Si__TE_071867115829_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_340810151585_000 | computation | Reference Data From Materials Project: {formula:HfS3,spaceGroup:P2_1/m,id:mp-9922} |
| RD_340813618633_000 | computation | Reference Data From Materials Project: {formula:MnGaRh2,spaceGroup:Fm-3m,id:mp-864949} |
| RD_340824195512_000 | computation | Reference Data From Materials Project: {formula:Lu2SO2,spaceGroup:P-3m1,id:mp-12673} |
| RD_340827106781_000 | computation | FeNi 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_340835455351_000 | computation | Reference Data From Materials Project: {formula:KMnCl3,spaceGroup:Pmnb,id:mp-567530} |
| RD_340849995077_000 | computation | Reference Data From Materials Project: {formula:Li3FeF5,spaceGroup:Pbca,id:mp-776683} |
| RD_340855248302_000 | computation | Reference Data From Materials Project: {formula:Li5InO4,spaceGroup:Pbca,id:mp-778877} |
| RD_340868738710_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(SbO4)3,spaceGroup:Im-3m,id:mp-6273} |
| RD_340869482455_000 | computation | Reference Data From Materials Project: {formula:NaMn8O16,spaceGroup:Pmmn,id:mp-764184} |
| RD_340871048490_000 | computation | Reference Data From Materials Project: {formula:InN,spaceGroup:Fm-3m,id:mp-20812} |
| RD_340876178971_000 | computation | Reference Data From Materials Project: {formula:TiI3,spaceGroup:P6_3/mcm,id:mp-23223} |
| RD_340886765589_000 | computation | Reference Data From Materials Project: {formula:AlCu,spaceGroup:C2/m,id:mp-2500} |
| RD_340887699350_000 | computation | Reference Data From Materials Project: {formula:CeSnAu2,spaceGroup:Fm-3m,id:mp-867310} |
| RD_340899843271_000 | computation | Reference Data From Materials Project: {formula:Na6CuO4,spaceGroup:P4_2/nmc,id:mp-754835} |
| RD_340907693722_000 | computation | Reference Data From Materials Project: {formula:Li3NbNi3O8,spaceGroup:C2/m,id:mp-762552} |
| RD_340911400160_000 | computation | Reference Data From Materials Project: {formula:Na5(WO3)6,spaceGroup:Ccmm,id:mp-767014} |
| RD_340913062136_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764567} |
| RD_340914165360_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_340920538958_000 | computation | Reference Data From Materials Project: {formula:KH2Au(Cl2O)2,spaceGroup:Pbcn,id:mp-696650} |
| RD_340931597387_000 | computation | Reference Data From Materials Project: {formula:Te,spaceGroup:Pm-3m,id:mp-10654} |
| RD_340947380925_000 | computation | Reference Data From Materials Project: {formula:CsSmZnTe3,spaceGroup:Cmcm,id:mp-12343} |
| RD_340956245763_000 | computation | Reference Data From Materials Project: {formula:SnS,spaceGroup:F-43m,id:mp-10013} |
| RD_340980228213_000 | computation | Reference Data From Materials Project: {formula:Tl2Ni(CN)4,spaceGroup:P2_1/c,id:mp-569704} |
| RD_340995647274_000 | computation | Reference Data From Materials Project: {formula:Li2CeTl,spaceGroup:Fm-3m,id:mp-865971} |
| RD_341002903732_000 | computation | Reference Data From Materials Project: {formula:Li2AlRh,spaceGroup:F-43m,id:mp-30820} |
| RD_341011332537_000 | computation | Reference Data From Materials Project: {formula:RbAsO2,spaceGroup:Pmca,id:mp-30299} |
| RD_341019412977_000 | computation | Reference Data From Materials Project: {formula:Cu(RhO2)2,spaceGroup:Fd-3m,id:mp-4409} |
| RD_341023462470_000 | computation | Reference Data From Materials Project: {formula:EuBi2IO4,spaceGroup:P4/mmm,id:mp-669573} |
| RD_341034692069_000 | computation | Reference Data From Materials Project: {formula:Rb3As,spaceGroup:P6_3/mmc,id:mp-7898} |
| RD_341049010514_000 | computation | Reference Data From Materials Project: {formula:RbTiBr3,spaceGroup:P6_3/mmc,id:mp-569807} |
| RD_341049123746_000 | computation | Reference Data From Materials Project: {formula:Cu3Pd,spaceGroup:Pm-3m,id:mp-580357} |
| RD_341062257735_000 | computation | Reference Data From Materials Project: {formula:CeAgAs2,spaceGroup:Pmca,id:mp-672195} |
| RD_341063532647_000 | computation | Reference Data From Materials Project: {formula:Li3CrFe3O8,spaceGroup:P-1,id:mp-769977} |
| RD_341063991957_000 | computation | Reference Data From Materials Project: {formula:Na6MnSe4,spaceGroup:P6_3mc,id:mp-14780} |
| RD_341098717859_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2P(CO4)4,spaceGroup:Fd3,id:mp-780894} |
| RD_341110695695_000 | computation | Reference Data From Materials Project: {formula:Hg3(SI)2,spaceGroup:Ibmm,id:mp-29956} |
| RD_341120292060_000 | computation | Reference Data From Materials Project: {formula:Li4V3Cr3(WO8)2,spaceGroup:Cm,id:mp-772356} |
| RD_341142557423_000 | computation | Reference Data From Materials Project: {formula:Ho3InC,spaceGroup:Pm-3m,id:mp-10356} |
| RD_341143163463_000 | computation | Reference Data From Materials Project: {formula:BaNaIn2(PO4)3,spaceGroup:P2_13,id:mp-677179} |
| RD_341151036123_000 | computation | Reference Data From Materials Project: {formula:NaH2C2N3O,spaceGroup:P-62c,id:mp-758632} |
| RD_341163826606_000 | computation | Reference Data From Materials Project: {formula:BaMn2V2O8,spaceGroup:I4_1/acd,id:mp-19507} |
| RD_341171121018_000 | computation | Reference Data From Materials Project: {formula:Tm3GaC,spaceGroup:Pm-3m,id:mp-10351} |
| RD_341188412723_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_341203798698_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 2-atom bcc unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_993235727767_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_993235727767_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_341212079250_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Ni(PO4)6,spaceGroup:R3,id:mp-778063} |
| RD_341213151512_000 | computation | Reference Data From Materials Project: {formula:Tb2Mn3Si5,spaceGroup:P4/mnc,id:mp-639228} |
| RD_341226919158_000 | computation | Reference Data From Materials Project: {formula:NpGaRh2,spaceGroup:Fm-3m,id:mp-864608} |
| RD_341252953153_000 | computation | Reference Data From Materials Project: {formula:SeN,spaceGroup:P2_1/c,id:mp-542635} |
| RD_341254423628_000 | computation | Reference Data From Materials Project: {formula:MgTaRu2,spaceGroup:Fm-3m,id:mp-864903} |
| RD_341285432699_000 | computation | Reference Data From Materials Project: {formula:K3IO,spaceGroup:Pm-3m,id:mp-28171} |
| RD_341298606381_000 | computation | Reference Data From Materials Project: {formula:Ho2Sb2O7,spaceGroup:P3_121,id:mp-780448} |
| RD_341317569176_000 | computation | Reference Data From Materials Project: {formula:NaErF4,spaceGroup:I4_1/amd,id:mp-674459} |
| RD_341318189339_000 | computation | Reference Data From Materials Project: {formula:LiHoAu2,spaceGroup:Fm-3m,id:mp-862722} |
| RD_341318906078_000 | computation | Reference Data From Materials Project: {formula:DyH4I3O11,spaceGroup:P-1,id:mp-24831} |
| RD_341319602287_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pa3,id:mp-9258} |
| RD_341340930141_000 | computation | AlSm in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_341349417393_000 | computation | Reference Data From Materials Project: {formula:RbSbBrF3,spaceGroup:P-1,id:mp-555234} |
| RD_341372311220_000 | computation | Reference Data From Materials Project: {formula:H11S2N3O7,spaceGroup:Pna2_1,id:mp-850378} |
| RD_341372833569_000 | computation | Reference Data From Materials Project: {formula:ZrHg3(SeBr3)2,spaceGroup:P2_1/c,id:mp-569970} |
| RD_341381236614_000 | computation | Reference Data From Materials Project: {formula:Li2AlCoO4,spaceGroup:P2_1/c,id:mp-770610} |
| RD_341391243510_000 | computation | Reference Data From Materials Project: {formula:Sr(SmSe2)2,spaceGroup:I-42d,id:mp-38152} |
| RD_341395641969_000 | computation | Reference Data From Materials Project: {formula:BPO4,spaceGroup:P3_121,id:mp-11653} |
| RD_341402528242_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_341437328101_000 | computation | Reference Data From Materials Project: {formula:CsCuCl3,spaceGroup:P6_122,id:mp-23032} |
| RD_341442242299_000 | computation | Reference Data From Materials Project: {formula:LiB(CN)4,spaceGroup:P-43m,id:mp-13590} |
| RD_341442521890_000 | computation | Reference Data From Materials Project: {formula:Ge9(Sb5Te12)2,spaceGroup:P1,id:mp-685371} |
| RD_341458066123_000 | computation | Reference Data From Materials Project: {formula:Cs2SnAs2Se9,spaceGroup:P2_1,id:mp-568403} |
| RD_341471010927_000 | computation | Reference Data From Materials Project: {formula:CeMgPt,spaceGroup:P-62m,id:mp-19934} |
| RD_341478623073_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:Pca2_1,id:mp-762303} |
| RD_341487288673_000 | computation | Reference Data From Materials Project: {formula:CaSiPt,spaceGroup:P2_13,id:mp-4478} |
| RD_341491316502_000 | computation | Reference Data From Materials Project: {formula:Li2Cu7F16,spaceGroup:P-1,id:mp-753148} |
| RD_341545810869_000 | computation | Reference Data From Materials Project: {formula:Tb12(OsC3)5,spaceGroup:P-62m,id:mp-541859} |
| RD_341558106428_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779867} |
| RD_341571411276_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_268931746142_000 and ClusterEnergyAndForces_5atom_Si__TE_268931746142_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_341595781600_000 | computation | Reference Data From Materials Project: {formula:Sn2BSe,spaceGroup:Fm-3m,id:mp-631557} |
| RD_341611780545_000 | computation | Reference Data From Materials Project: {formula:Y2(SO4)3,spaceGroup:Pbna,id:mp-16025} |
| RD_341612544438_000 | computation | Reference Data From Materials Project: {formula:VBi(PbO3)2,spaceGroup:Pmcn,id:mp-631621} |
| RD_341626590082_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_341631895735_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-669357} |
| RD_341651158333_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_341663498146_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn6O18,spaceGroup:Pb2_1m,id:mp-769513} |
| RD_341672047927_000 | computation | HSi in AFLOW crystal prototype A8B_tI18_119_efi_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_341683156665_000 | computation | Reference Data From Materials Project: {formula:K4Zr5O12,spaceGroup:P-3m1,id:mp-27377} |
| RD_341684008831_000 | computation | Reference Data From Materials Project: {formula:H7Se2NO6,spaceGroup:P2_12_12_1,id:mp-24354} |
| RD_341684844855_000 | computation | Reference Data From Materials Project: {formula:Pr2Pd2Pb,spaceGroup:P4/mbm,id:mp-672187} |
| RD_341698184532_000 | computation | Reference Data From Materials Project: {formula:Li2CoP2O7,spaceGroup:C2/c,id:mp-761638} |
| RD_341699021707_000 | computation | Reference Data From Materials Project: {formula:Mn2OF3,spaceGroup:P1,id:mp-849399} |
| RD_341700308103_000 | computation | Reference Data From Materials Project: {formula:K4ErP6H6ClO21,spaceGroup:P6_3/m,id:mp-698475} |
| RD_341728711448_000 | computation | Reference Data From Materials Project: {formula:Ca(CdSb)2,spaceGroup:P-3m1,id:mp-7430} |
| RD_341737277712_000 | computation | Reference Data From Materials Project: {formula:Na6TiMn(SiO3)6,spaceGroup:R3m,id:mp-40374} |
| RD_341763745399_000 | computation | Reference Data From Materials Project: {formula:Fe2(MoO4)3,spaceGroup:P2_1/c,id:mp-705435} |
| RD_341771577960_000 | computation | Reference Data From Materials Project: {formula:Li3Cu4SnO8,spaceGroup:C2/m,id:mp-756288} |
| RD_341782782440_000 | computation | Reference Data From Materials Project: {formula:Rb2CoF6,spaceGroup:Fm-3m,id:mp-561078} |
| RD_341797695020_000 | computation | Reference Data From Materials Project: {formula:Y2MgRu,spaceGroup:Fm-3m,id:mp-865433} |
| RD_341801438265_000 | computation | Reference Data From Materials Project: {formula:V3Ga,spaceGroup:Pm-3n,id:mp-22568} |
| RD_341817845791_000 | computation | Reference Data From Materials Project: {formula:Li32Mn5Cr11O48,spaceGroup:C2,id:mp-781106} |
| RD_341821047377_000 | computation | Reference Data From Materials Project: {formula:ScOs2,spaceGroup:P6_3/mmc,id:mp-567612} |
| RD_341826273334_000 | computation | Reference Data From Materials Project: {formula:KDyH2C2SO9,spaceGroup:P2_1/c,id:mp-605166} |
| RD_341826704559_000 | computation | Reference Data From Materials Project: {formula:PrPt2,spaceGroup:Fd-3m,id:mp-1061} |
| RD_341844198954_000 | computation | NTi in AFLOW crystal prototype AB2_tI12_141_a_e (metal-nitride; N1Ti2, ICSD #23403). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_341851946439_000 | computation | Reference Data From Materials Project: {formula:CdHg4(AsI2)2,spaceGroup:P2_1,id:mp-570838} |
| RD_341866126798_000 | computation | Reference Data From Materials Project: {formula:La11Mn12O36,spaceGroup:P2_1/m,id:mp-690363} |
| RD_341873831984_000 | computation | Reference Data From Materials Project: {formula:Fe3(P2O7)2,spaceGroup:P-1,id:mp-504329} |
| RD_341882360834_000 | computation | Reference Data From Materials Project: {formula:Nb5Se4,spaceGroup:I4/m,id:mp-15837} |
| RD_341898099436_000 | computation | Reference Data From Materials Project: {formula:Sm2Pd2Pb,spaceGroup:P4/mbm,id:mp-672272} |
| RD_341900941482_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:P-6,id:mp-769721} |
| RD_341907502795_000 | computation | Reference Data From Materials Project: {formula:DyNiC2,spaceGroup:C2mm,id:mp-4587} |
| RD_341919436655_000 | computation | Reference Data From Materials Project: {formula:CsMgF3,spaceGroup:Pm-3m,id:mp-8401} |
| RD_341942182249_000 | computation | Reference Data From Materials Project: {formula:Ce(SiIr)2,spaceGroup:P4/nmm,id:mp-21900} |
| RD_341945439469_000 | computation | Reference Data From Materials Project: {formula:MnV2Cr,spaceGroup:Fm-3m,id:mp-864953} |
| RD_341979497692_000 | computation | AlN 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_342000155206_000 | computation | Reference Data From Materials Project: {formula:Li7Mn4(PO4)6,spaceGroup:P1,id:mp-765245} |
| RD_342043842718_000 | computation | Reference Data From Materials Project: {formula:KNbO3,spaceGroup:Pm-3m,id:mp-935811} |
| RD_342078973527_000 | computation | Reference Data From Materials Project: {formula:Li2FeF5,spaceGroup:Pbam,id:mp-776730} |
| RD_342090122887_000 | computation | Reference Data From Materials Project: {formula:K2CdO2,spaceGroup:Pnab,id:mp-27742} |
| RD_342092006150_000 | computation | Reference Data From Materials Project: {formula:ReS2,spaceGroup:P-1,id:mp-572758} |
| RD_342100257575_000 | computation | Reference Data From Materials Project: {formula:ScHO2,spaceGroup:P6_3/mmc,id:mp-755318} |
| RD_342120586788_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_342138849090_000 | computation | Reference Data From Materials Project: {formula:CeBr3,spaceGroup:P6_3/m,id:mp-569850} |
| RD_342171809291_000 | computation | Reference Data From Materials Project: {formula:AlTlO2,spaceGroup:Fd-3m,id:mp-14105} |
| RD_342185302553_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_342190200735_000 | computation | Ba 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_342191226921_000 | computation | Reference Data From Materials Project: {formula:LiCuO,spaceGroup:Cmcm,id:mp-755646} |
| RD_342215807394_000 | computation | Reference Data From Materials Project: {formula:NiAs2,spaceGroup:Pmnn,id:mp-19814} |
| RD_342223383260_000 | computation | Reference Data From Materials Project: {formula:EuMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13223} |
| RD_342223823972_000 | computation | Reference Data From Materials Project: {formula:SmMgAu2,spaceGroup:Fm-3m,id:mp-867867} |
| RD_342228770158_000 | computation | Reference Data From Materials Project: {formula:La3ScO6,spaceGroup:R-3,id:mp-752569} |
| RD_342232654455_000 | computation | Reference Data From Materials Project: {formula:GdRh2,spaceGroup:Fd-3m,id:mp-20084} |
| RD_342251290029_000 | computation | Reference Data From Materials Project: {formula:K2Zn(SiO3)2,spaceGroup:C222_1,id:mp-555318} |
| RD_342255853685_000 | computation | OV 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_342273240223_000 | computation | MgZn 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': 2} |
| RD_342284932935_000 | computation | Reference Data From Materials Project: {formula:LiMnBO3,spaceGroup:P2_1/c,id:mp-849500} |
| RD_342287616049_000 | computation | Reference Data From Materials Project: {formula:MnOF,spaceGroup:P2/c,id:mp-853143} |
| RD_342290959847_000 | computation | Reference Data From Materials Project: {formula:LiSmTl2,spaceGroup:Fm-3m,id:mp-865116} |
| RD_342291152941_000 | computation | Reference Data From Materials Project: {formula:NdHg2,spaceGroup:P6/mmm,id:mp-11468} |
| RD_342295774864_000 | computation | AgO in AFLOW crystal prototype AB_mC8_15_a_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_342309354122_000 | computation | Reference Data From Materials Project: {formula:ScHCl,spaceGroup:R-3m,id:mp-24081} |
| RD_342312433395_000 | computation | Reference Data From Materials Project: {formula:ZrNbP,spaceGroup:Pmnb,id:mp-4500} |
| RD_342317235520_000 | computation | Reference Data From Materials Project: {formula:BPt3,spaceGroup:P6_3/mmc,id:mp-861943} |
| RD_342325193979_000 | computation | Reference Data From Materials Project: {formula:V2O3,spaceGroup:R-3c,id:mp-18937} |
| RD_342332127699_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)2,spaceGroup:Cmc2_1,id:mp-771571} |
| RD_342345096095_000 | computation | Reference Data From Materials Project: {formula:Li2TiPCO7,spaceGroup:P2_1/m,id:mp-25400} |
| RD_342346073478_000 | computation | Reference Data From Materials Project: {formula:Li2CuPO4,spaceGroup:Pmnb,id:mp-758587} |
| RD_342352422247_000 | computation | Reference Data From Materials Project: {formula:AlAgB,spaceGroup:F-43m,id:mp-631568} |
| RD_342352885621_000 | computation | Reference Data From Materials Project: {formula:LiCrPO5,spaceGroup:P-1,id:mp-540292} |
| RD_342353996014_000 | computation | Reference Data From Materials Project: {formula:Rb3Hg20,spaceGroup:Pm-3n,id:mp-11026} |
| RD_342358383286_000 | computation | Reference Data From Materials Project: {formula:B2H10C2NClO3,spaceGroup:P-1,id:mp-554598} |
| RD_342376335095_000 | computation | Reference Data From Materials Project: {formula:Li2Co2P2O9,spaceGroup:Pnma,id:mp-761973} |
| RD_342379351749_000 | computation | Reference Data From Materials Project: {formula:Th6FeBr15,spaceGroup:Im-3m,id:mp-649213} |
| RD_342382201417_000 | computation | Reference Data From Materials Project: {formula:Ca2Sb4Pd3,spaceGroup:I4/mmm,id:mp-571215} |
| RD_342387808470_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_342390098313_000 | computation | Reference Data From Materials Project: {formula:Li7Co5O12,spaceGroup:C2/m,id:mp-771536} |
| RD_342394302569_000 | computation | U in AFLOW crystal prototype A_oC4_63_c (alpha-Uranium). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_342402625910_000 | computation | Reference Data From Materials Project: {formula:MgSiP2,spaceGroup:I-42d,id:mp-2961} |
| RD_342416595840_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:P-1,id:mp-779984} |
| RD_342419012651_000 | computation | Reference Data From Materials Project: {formula:DyBiPt,spaceGroup:F-43m,id:mp-30453} |
| RD_342448552652_000 | computation | Reference Data From Materials Project: {formula:Ti3H2O7,spaceGroup:Cm,id:mp-626558} |
| RD_342449160715_000 | computation | Reference Data From Materials Project: {formula:Ta3AlC2,spaceGroup:P6_3/mmc,id:mp-569568} |
| RD_342449414415_000 | computation | Reference Data From Materials Project: {formula:LiVFeP2(O4F)2,spaceGroup:P1,id:mp-777635} |
| RD_342452529085_000 | computation | Reference Data From Materials Project: {formula:VP2O7,spaceGroup:P2_1/c,id:mp-32415} |
| RD_342487635345_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-863865} |
| RD_342494007362_000 | computation | Reference Data From Materials Project: {formula:PmZn2Au,spaceGroup:Fm-3m,id:mp-862976} |
| RD_342511581216_000 | computation | Reference Data From Materials Project: {formula:Pr3CuGeSe7,spaceGroup:P6_3,id:mp-571347} |
| RD_342515560851_000 | computation | Reference Data From Materials Project: {formula:Zr11Sb18,spaceGroup:I-42d,id:mp-542044} |
| RD_342519393072_000 | computation | Reference Data From Materials Project: {formula:Mg4H2O5,spaceGroup:P-3m1,id:mp-30242} |
| RD_342533683063_000 | computation | Reference Data From Materials Project: {formula:K2CaH8(N3O)4,spaceGroup:Ccce,id:mp-707762} |
| RD_342553741079_000 | computation | Reference Data From Materials Project: {formula:Cu3SbS3,spaceGroup:I-43m,id:mp-647606} |
| RD_342566037237_000 | computation | Reference Data From Materials Project: {formula:KBIr2,spaceGroup:Fm-3m,id:mp-631536} |
| RD_342568661233_000 | computation | Reference Data From Materials Project: {formula:Na5P3H2O11,spaceGroup:P-1,id:mp-722904} |
| RD_342578847674_000 | computation | Reference Data From Materials Project: {formula:Na2TiS2O,spaceGroup:P2_1/c,id:mp-557845} |
| RD_342600050666_000 | computation | Reference Data From Materials Project: {formula:CsSn2Br5,spaceGroup:I4/mcm,id:mp-23467} |
| RD_342602348539_000 | computation | Reference Data From Materials Project: {formula:Np(CrGe)2,spaceGroup:I4/mmm,id:mp-567999} |
| RD_342659090391_000 | computation | Reference Data From Materials Project: {formula:Mn17Nb31N48,spaceGroup:P312,id:mp-685705} |
| RD_342664150170_000 | computation | AlO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_342689534274_000 | computation | HgS in AFLOW crystal prototype AB_hP6_154_a_b (Cinnabar). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_342695485556_000 | computation | Reference Data From Materials Project: {formula:Ba4Sm7Si12BN27,spaceGroup:P-6,id:mp-693655} |
| RD_342701411480_000 | computation | Reference Data From Materials Project: {formula:Cd(HO)2,spaceGroup:P1,id:mp-625094} |
| RD_342706325692_000 | computation | Reference Data From Materials Project: {formula:YbPb3,spaceGroup:Pm-3m,id:mp-21430} |
| RD_342766209184_000 | computation | AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_342785872169_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:C222_1,id:mp-763451} |
| RD_342790506993_000 | computation | Reference Data From Materials Project: {formula:K3Bi,spaceGroup:P6_3cm,id:mp-31286} |
| RD_342834217528_000 | computation | Reference Data From Materials Project: {formula:La4C2Cl5,spaceGroup:Immm,id:mp-569637} |
| RD_342849788698_000 | computation | Reference Data From Materials Project: {formula:Zn(RhO2)2,spaceGroup:Fd-3m,id:mp-5146} |
| RD_342867027747_000 | computation | Reference Data From Materials Project: {formula:Li2FeP2O7,spaceGroup:P1,id:mp-697811} |
| RD_342880201598_000 | computation | Reference Data From Materials Project: {formula:PuRh2,spaceGroup:Fd-3m,id:mp-1897} |
| RD_342883926475_000 | computation | Reference Data From Materials Project: {formula:LaCoGe3,spaceGroup:I4mm,id:mp-19973} |
| RD_342893721199_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:R-3c,id:mp-773675} |
| RD_342896407262_000 | computation | Reference Data From Materials Project: {formula:Gd(PRu)2,spaceGroup:I4/mmm,id:mp-672215} |
| RD_342898541868_000 | computation | Reference Data From Materials Project: {formula:PCl2OF,spaceGroup:P2_1/c,id:mp-557522} |
| RD_342903667329_000 | computation | Reference Data From Materials Project: {formula:La2Te4Pb,spaceGroup:I-42d,id:mp-675458} |
| RD_342907256269_000 | computation | Reference Data From Materials Project: {formula:LiFe2O3F,spaceGroup:Cc,id:mp-777224} |
| RD_342914176837_000 | computation | Reference Data From Materials Project: {formula:Li6Fe(OF)3,spaceGroup:R3m,id:mp-780876} |
| RD_342918551434_000 | computation | Reference Data From Materials Project: {formula:NaSbPCO7,spaceGroup:P2_1,id:mp-768121} |
| RD_342929145786_000 | computation | Reference Data From Materials Project: {formula:Cu2SnSe3,spaceGroup:Cc,id:mp-11658} |
| RD_342934103716_000 | computation | Reference Data From Materials Project: {formula:Ac2CdSn,spaceGroup:Fm-3m,id:mp-862319} |
| RD_342935291048_000 | computation | Reference Data From Materials Project: {formula:Ta2CrOs,spaceGroup:Fm-3m,id:mp-867774} |
| RD_342955470703_000 | computation | Reference Data From Materials Project: {formula:LiCa2Nb3O10,spaceGroup:Pc,id:mp-773024} |
| RD_342962876417_000 | computation | Reference Data From Materials Project: {formula:LaCrO3,spaceGroup:Pnam,id:mp-19281} |
| RD_342965902147_000 | computation | Reference Data From Materials Project: {formula:Dy(GePd)2,spaceGroup:I4/mmm,id:mp-22180} |
| RD_342969802493_000 | computation | Reference Data From Materials Project: {formula:Mn12O7F17,spaceGroup:P1,id:mp-849518} |
| RD_342975261834_000 | computation | Reference Data From Materials Project: {formula:NbNi2BO6,spaceGroup:Pcmn,id:mp-608320} |
| RD_342985455871_000 | computation | Reference Data From Materials Project: {formula:Cd(W3Br7)2,spaceGroup:Pn3,id:mp-29052} |
| RD_343000073862_000 | computation | Reference Data From Materials Project: {formula:CuH6CN2O3,spaceGroup:P2_1/c,id:mp-24362} |
| RD_343022286735_000 | computation | C in AFLOW crystal prototype A_oC8_67_m. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_343026306924_000 | computation | Reference Data From Materials Project: {formula:U3Ni3Sb4,spaceGroup:I-43d,id:mp-504640} |
| RD_343031993305_000 | computation | Reference Data From Materials Project: {formula:Na6Ni2As(CO4)4,spaceGroup:Fd3,id:mp-781671} |
| RD_343056949883_000 | computation | Reference Data From Materials Project: {formula:Gd2(WO4)3,spaceGroup:C2/c,id:mp-773192} |
| RD_343074899568_000 | computation | Reference Data From Materials Project: {formula:Sc2Te3,spaceGroup:C2/c,id:mp-32654} |
| RD_343079671159_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Co3Te3O16,spaceGroup:P1,id:mp-767200} |
| RD_343080240190_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P3m1,id:mp-568735} |
| RD_343086327491_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2Co5O12,spaceGroup:C2,id:mp-766146} |
| RD_343098268992_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:I2mm,id:mp-763356} |
| RD_343114935009_000 | computation | Reference Data From Materials Project: {formula:AsS3(NF3)2,spaceGroup:P-1,id:mp-554289} |
| RD_343147341084_000 | computation | Reference Data From Materials Project: {formula:N2,spaceGroup:P2_13,id:mp-154} |
| RD_343148402457_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2(FeO4)2,spaceGroup:C2/m,id:mp-780017} |
| RD_343159245174_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_343168453451_000 | computation | Reference Data From Materials Project: {formula:Nb6HI11,spaceGroup:Pccn,id:mp-696500} |
| RD_343182069793_000 | computation | Reference Data From Materials Project: {formula:Ba3AlSb3,spaceGroup:Ccme,id:mp-18439} |
| RD_343197224083_000 | computation | Reference Data From Materials Project: {formula:Na3FeF6,spaceGroup:P2_1/c,id:mp-560311} |
| RD_343202535813_000 | computation | Reference Data From Materials Project: {formula:Al11AgO17,spaceGroup:C2cm,id:mp-849760} |
| RD_343236645812_000 | computation | Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:Cmcm,id:mp-780857} |
| RD_343242088810_000 | computation | Reference Data From Materials Project: {formula:Ho2P4O13,spaceGroup:C222_1,id:mp-779637} |
| RD_343242263367_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:Pm-3m,id:mp-3323} |
| RD_343249451987_000 | computation | Reference Data From Materials Project: {formula:Na2S2O3,spaceGroup:P2_1nb,id:mp-559658} |
| RD_343249559950_000 | computation | Reference Data From Materials Project: {formula:GaFeCo2,spaceGroup:Fm-3m,id:mp-30551} |
| RD_343292004018_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-778896} |
| RD_343298513314_000 | computation | Reference Data From Materials Project: {formula:GaCuO2,spaceGroup:P6_3/mmc,id:mp-11019} |
| RD_343298589014_000 | computation | Reference Data From Materials Project: {formula:EuMg2Cu9,spaceGroup:P6_3/mmc,id:mp-13223} |
| RD_343299016584_000 | computation | Reference Data From Materials Project: {formula:Ba3CaRu2O9,spaceGroup:P-3m1,id:mp-12832} |
| RD_343324710497_000 | computation | Reference Data From Materials Project: {formula:MnFe3(PO4)4,spaceGroup:Pn2_1m,id:mp-767591} |
| RD_343343564928_000 | computation | Reference Data From Materials Project: {formula:TbSnPd,spaceGroup:Pmnb,id:mp-21401} |
| RD_343346524703_000 | computation | InN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_343366456117_000 | computation | Reference Data From Materials Project: {formula:KAs4IO6,spaceGroup:P6/mmm,id:mp-23126} |
| RD_343368506256_000 | computation | Reference Data From Materials Project: {formula:Li4Ca3(SiN3)2,spaceGroup:C2/m,id:mp-567219} |
| RD_343384896531_000 | computation | Reference Data From Materials Project: {formula:Na7Mn10O24,spaceGroup:Cm,id:mp-764158} |
| RD_343394176073_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:P-1,id:mp-638765} |
| RD_343410092574_000 | computation | Reference Data From Materials Project: {formula:Mn3Fe(PO4)4,spaceGroup:Pm,id:mp-773279} |
| RD_343423727789_000 | computation | Reference Data From Materials Project: {formula:Li4MnCrO6,spaceGroup:C2,id:mp-770178} |
| RD_343430989808_000 | computation | Reference Data From Materials Project: {formula:H8Pd(NCl3)2,spaceGroup:P2_1/c,id:mp-643735} |
| RD_343451449453_000 | computation | Reference Data From Materials Project: {formula:V3Ge,spaceGroup:Pm-3n,id:mp-1221} |
| RD_343502525552_000 | computation | Reference Data From Materials Project: {formula:Nb2Co(P2O7)3,spaceGroup:P2_1/c,id:mp-652471} |
| RD_343502555386_000 | computation | Reference Data From Materials Project: {formula:Na6V2B4AsO16,spaceGroup:Fd3,id:mp-850371} |
| RD_343519309997_000 | computation | Reference Data From Materials Project: {formula:DyAu,spaceGroup:Pm-3m,id:mp-11240} |
| RD_343519382814_000 | computation | Reference Data From Materials Project: {formula:Li2Sn(PO3)4,spaceGroup:P4/nbm,id:mp-26855} |
| RD_343521957592_000 | computation | Reference Data From Materials Project: {formula:CeBC,spaceGroup:P2_12_12_1,id:mp-639306} |
| RD_343525245556_000 | computation | Reference Data From Materials Project: {formula:ErAl3,spaceGroup:R-3m,id:mp-862656} |
| RD_343550062518_000 | computation | Reference Data From Materials Project: {formula:Cs2As2Pd,spaceGroup:Cmcm,id:mp-8857} |
| RD_343553108504_000 | computation | Reference Data From Materials Project: {formula:ScIr3,spaceGroup:Pm-3m,id:mp-12593} |
| RD_343571412963_000 | computation | Reference Data From Materials Project: {formula:NaCr6O11,spaceGroup:P6_3mc,id:mp-780132} |
| RD_343573821362_000 | computation | Reference Data From Materials Project: {formula:Dy2(WO4)3,spaceGroup:C2/c,id:mp-510253} |
| RD_343603672304_000 | computation | Reference Data From Materials Project: {formula:LiTiP2O7,spaceGroup:C2,id:mp-752926} |
| RD_343608124472_000 | computation | Reference Data From Materials Project: {formula:Ba3Zn5In2O11,spaceGroup:F-43m,id:mp-560544} |
| RD_343622332585_000 | computation | Reference Data From Materials Project: {formula:Sm4FeSe6O,spaceGroup:P6_3mc,id:mp-19595} |
| RD_343626924788_000 | computation | Reference Data From Materials Project: {formula:TiPbO3,spaceGroup:Pm-3m,id:mp-19845} |
| RD_343630421510_000 | computation | Reference Data From Materials Project: {formula:Er3Ni7B2,spaceGroup:P6_3/mmc,id:mp-17168} |
| RD_343640599820_000 | computation | Reference Data From Materials Project: {formula:BaCa(CO3)2,spaceGroup:P2_1,id:mp-644852} |
| RD_343652188116_000 | computation | SZn 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_343656227490_000 | computation | Reference Data From Materials Project: {formula:Na4FeO5,spaceGroup:I4/m,id:mp-764839} |
| RD_343661976215_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:F-43m,id:mp-2176} |
| RD_343677839414_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3O6,spaceGroup:Cc,id:mp-762466} |
| RD_343684855235_000 | computation | Reference Data From Materials Project: {formula:BaTeW2O9,spaceGroup:P2_1,id:mp-19666} |
| RD_343688803600_000 | computation | Reference Data From Materials Project: {formula:Li2LaIn,spaceGroup:Fm-3m,id:mp-866193} |
| RD_343698151832_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1,id:mp-19294} |
| RD_343703227859_000 | computation | Reference Data From Materials Project: {formula:V4OF11,spaceGroup:P1,id:mp-774387} |
| RD_343705309230_000 | computation | Reference Data From Materials Project: {formula:Hf(MoO4)2,spaceGroup:P-31c,id:mp-608769} |
| RD_343739190754_000 | computation | Reference Data From Materials Project: {formula:LuTl3,spaceGroup:Pm-3m,id:mp-2060} |
| RD_343784514904_000 | computation | Reference Data From Materials Project: {formula:Ca6Si2H6O13,spaceGroup:P-3,id:mp-697022} |
| RD_343826549246_000 | computation | Reference Data From Materials Project: {formula:Ba(ZnSn)2,spaceGroup:P4/nmm,id:mp-13920} |
| RD_343829968764_000 | computation | Reference Data From Materials Project: {formula:Be2RhAu,spaceGroup:Fm-3m,id:mp-866024} |
| RD_343832881769_000 | computation | Reference Data From Materials Project: {formula:Ho(SiIr)2,spaceGroup:I4/mmm,id:mp-567513} |
| RD_343835760762_000 | computation | Reference Data From Materials Project: {formula:NaLaCoWO6,spaceGroup:Pm,id:mp-697828} |
| RD_343852529671_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_343862435883_000 | computation | Reference Data From Materials Project: {formula:PaC,spaceGroup:Fm-3m,id:mp-567580} |
| RD_343862981787_000 | computation | Reference Data From Materials Project: {formula:Yb5Ge3,spaceGroup:P6_3/mcm,id:mp-11595} |
| RD_343874441516_000 | computation | Reference Data From Materials Project: {formula:LiMn5O3F5,spaceGroup:Cm,id:mp-763431} |
| RD_343883675035_000 | computation | Reference Data From Materials Project: {formula:PtF5,spaceGroup:P2_1/c,id:mp-541341} |
| RD_343906542037_000 | computation | Reference Data From Materials Project: {formula:MoO3,spaceGroup:P2_1/m,id:mp-715463} |
| RD_343922790943_000 | computation | Reference Data From Materials Project: {formula:Co3Se4,spaceGroup:Fd-3m,id:mp-20456} |
| RD_343928643725_000 | computation | Reference Data From Materials Project: {formula:Er3SiCuS7,spaceGroup:P6_3,id:mp-558980} |
| RD_343936933353_000 | computation | Reference Data From Materials Project: {formula:Tl,spaceGroup:Fm-3m,id:mp-151} |
| RD_343954892783_000 | computation | Reference Data From Materials Project: {formula:Li2SnP2O7,spaceGroup:P1,id:mp-758299} |
| RD_343991865178_000 | computation | Reference Data From Materials Project: {formula:Na2LiLa3Ti6O18,spaceGroup:P1,id:mp-676447} |
| RD_343997373890_000 | computation | Reference Data From Materials Project: {formula:Ba3Lu(BO2)9,spaceGroup:P6_3/m,id:mp-561253} |
| RD_343998530678_000 | computation | Reference Data From Materials Project: {formula:LiFeP2O7,spaceGroup:P2_1/c,id:mp-31870} |
| RD_344005139052_000 | computation | Reference Data From Materials Project: {formula:Li4Cr2Fe3O10,spaceGroup:P1,id:mp-780315} |
| RD_344047830442_000 | computation | Reference Data From Materials Project: {formula:Sr7Pt3,spaceGroup:Pbnm,id:mp-30843} |
| RD_344051618456_000 | computation | Reference Data From Materials Project: {formula:Li2SiBSbO7,spaceGroup:P2_1/m,id:mp-772132} |
| RD_344069646592_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_344085689709_000 | computation | Reference Data From Materials Project: {formula:HfCoSn,spaceGroup:P-62c,id:mp-22315} |
| RD_344088026284_000 | computation | Reference Data From Materials Project: {formula:BaSiB,spaceGroup:F-43m,id:mp-631544} |
| RD_344103824264_000 | computation | Reference Data From Materials Project: {formula:Li3VS4,spaceGroup:P-43m,id:mp-760375} |
| RD_344104297020_000 | computation | Reference Data From Materials Project: {formula:TiHg6As4Cl7,spaceGroup:Pa3,id:mp-570995} |
| RD_344110574843_000 | computation | Reference Data From Materials Project: {formula:P3N5,spaceGroup:Im2m,id:mp-1954} |
| RD_344120354753_000 | computation | Reference Data From Materials Project: {formula:ThTe,spaceGroup:Pm-3m,id:mp-1921} |
| RD_344128074621_000 | computation | Reference Data From Materials Project: {formula:KMnF3,spaceGroup:P2_1/m,id:mp-644332} |
| RD_344147967282_000 | computation | Reference Data From Materials Project: {formula:Na4(WO3)9,spaceGroup:C2/m,id:mp-767677} |
| RD_344157624361_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_344164137093_000 | computation | Reference Data From Materials Project: {formula:Na6MnO4,spaceGroup:P6_3mc,id:mp-19321} |
| RD_344175584547_000 | computation | Reference Data From Materials Project: {formula:Yb11Sb10,spaceGroup:I4/mmm,id:mp-17402} |
| RD_344182323120_000 | computation | Reference Data From Materials Project: {formula:Li4V8O13F3,spaceGroup:P1,id:mp-767820} |
| RD_344183058014_000 | computation | Reference Data From Materials Project: {formula:Rb2PdCl6,spaceGroup:Fm-3m,id:mp-28145} |
| RD_344202256503_000 | computation | Reference Data From Materials Project: {formula:AgBiO3,spaceGroup:R-3,id:mp-23548} |
| RD_344206135651_000 | computation | C in AFLOW crystal prototype A_oC16_65_mn. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_344219170371_000 | computation | Reference Data From Materials Project: {formula:Dy2SO2,spaceGroup:P6_3/mmc,id:mp-768175} |
| RD_344231091037_000 | computation | Reference Data From Materials Project: {formula:LaCu5,spaceGroup:P6/mmm,id:mp-2613} |
| RD_344238338568_000 | computation | Reference Data From Materials Project: {formula:SrHf2Mo,spaceGroup:F-43m,id:mp-631313} |
| RD_344241360620_000 | computation | Reference Data From Materials Project: {formula:Ce4As3,spaceGroup:I-43d,id:mp-21011} |
| RD_344273830210_000 | computation | Reference Data From Materials Project: {formula:Na6MnO4,spaceGroup:P6_3mc,id:mp-19321} |
| RD_344274840703_000 | computation | Si in AFLOW crystal prototype A_cP46_223_cik (Si46 Clathrate). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_344275954058_000 | computation | Reference Data From Materials Project: {formula:ZnH3CNO3,spaceGroup:P2_1cn,id:mp-604229} |
| RD_344282616150_000 | computation | Reference Data From Materials Project: {formula:Ag2Br3,spaceGroup:R-3c,id:mp-862982} |
| RD_344286317342_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3F8,spaceGroup:P-1,id:mp-753387} |
| RD_344329590325_000 | computation | Reference Data From Materials Project: {formula:FeCo2Si,spaceGroup:Fm-3m,id:mp-5436} |
| RD_344344956896_000 | computation | Reference Data From Materials Project: {formula:Ca10Mg7Al6Si17O60,spaceGroup:P1,id:mp-677026} |
| RD_344348699846_000 | computation | Reference Data From Materials Project: {formula:Cu5Se2(ClO4)2,spaceGroup:P2_1/c,id:mp-23119} |
| RD_344399151577_000 | computation | Reference Data From Materials Project: {formula:SmVO3,spaceGroup:Pm-3m,id:mp-25137} |
| RD_344414423276_000 | computation | Reference Data From Materials Project: {formula:FeBi3(MoO6)2,spaceGroup:C2/c,id:mp-565513} |
| RD_344430841423_000 | computation | Reference Data From Materials Project: {formula:PuZn2,spaceGroup:Fd-3m,id:mp-30861} |
| RD_344431193180_000 | computation | Reference Data From Materials Project: {formula:ZrZn,spaceGroup:Pm-3m,id:mp-570276} |
| RD_344463307655_000 | computation | Reference Data From Materials Project: {formula:OsC,spaceGroup:P-6m2,id:mp-7142} |
| RD_344476075038_000 | computation | Reference Data From Materials Project: {formula:UMn5P3,spaceGroup:Pmcn,id:mp-21643} |
| RD_344490029858_000 | computation | FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b (BiF3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_344500641821_000 | computation | Reference Data From Materials Project: {formula:BaZnSn,spaceGroup:P6_3/mmc,id:mp-31148} |
| RD_344515288337_000 | computation | Reference Data From Materials Project: {formula:TaTlPt,spaceGroup:F-43m,id:mp-961712} |
| RD_344518635800_000 | computation | Reference Data From Materials Project: {formula:Zr(CuP)2,spaceGroup:P-3m1,id:mp-8219} |
| RD_344522792999_000 | computation | Reference Data From Materials Project: {formula:NaPF6,spaceGroup:Fm-3m,id:mp-10474} |
| RD_344524911597_000 | computation | Reference Data From Materials Project: {formula:Cs2Pd3Se4,spaceGroup:Fmmm,id:mp-11694} |
| RD_344528140085_000 | computation | Reference Data From Materials Project: {formula:EuMoO4F,spaceGroup:P2_1/c,id:mp-686947} |
| RD_344537708985_000 | computation | Reference Data From Materials Project: {formula:TbBS3,spaceGroup:Pna2_1,id:mp-867286} |
| RD_344544544648_000 | computation | Reference Data From Materials Project: {formula:Mn2Cu3H24(OF)12,spaceGroup:P-1,id:mp-541670} |
| RD_344552877212_000 | computation | Reference Data From Materials Project: {formula:Li2InPd,spaceGroup:F-43m,id:mp-21029} |
| RD_344559466855_000 | computation | Reference Data From Materials Project: {formula:TiInCo2,spaceGroup:Fm-3m,id:mp-865548} |
| RD_344571885049_000 | computation | Reference Data From Materials Project: {formula:CsGa3S5,spaceGroup:P2_1/c,id:mp-573145} |
| RD_344574258563_000 | computation | Reference Data From Materials Project: {formula:Al10Ge2O19,spaceGroup:Ccm2_1,id:mp-28499} |
| RD_344577196444_000 | computation | Reference Data From Materials Project: {formula:SrZr2Nb,spaceGroup:F-43m,id:mp-631361} |
| RD_344590290365_000 | computation | Reference Data From Materials Project: {formula:LaAgO2,spaceGroup:P6_3/mmc,id:mp-754535} |
| RD_344610237023_000 | computation | Reference Data From Materials Project: {formula:TbPd3,spaceGroup:Pm-3m,id:mp-2747} |
| RD_344644068628_000 | computation | Reference Data From Materials Project: {formula:AgTe2Au,spaceGroup:Pmcm,id:mp-31495} |
| RD_344730569473_000 | computation | Reference Data From Materials Project: {formula:LiMgB3(H9N)2,spaceGroup:P6_3,id:mp-866665} |
| RD_344760276672_000 | computation | Reference Data From Materials Project: {formula:Gd3Se4,spaceGroup:I-43d,id:mp-672292} |
| RD_344815778095_000 | computation | ClLi 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_344829924470_000 | computation | Reference Data From Materials Project: {formula:MnHg,spaceGroup:Pm-3m,id:mp-2222} |
| RD_344838722486_000 | computation | Reference Data From Materials Project: {formula:Be2V,spaceGroup:P6_3/mmc,id:mp-11281} |
| RD_344854009350_000 | computation | Reference Data From Materials Project: {formula:Tm4Si2S3O7,spaceGroup:I4_1/amd,id:mp-16591} |
| RD_344872057515_000 | computation | Reference Data From Materials Project: {formula:Al2O3,spaceGroup:Ccm2_1,id:mp-754401} |
| RD_344874958872_000 | computation | Reference Data From Materials Project: {formula:SrZn(SeO3)2,spaceGroup:P2_1/c,id:mp-555691} |
| RD_344884143052_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_344884497932_000 | computation | Reference Data From Materials Project: {formula:MnAgO4,spaceGroup:P2_1/c,id:mp-657749} |
| RD_344886563015_000 | computation | Reference Data From Materials Project: {formula:RbCuSnS3,spaceGroup:C2/c,id:mp-541407} |
| RD_344919607205_000 | computation | Reference Data From Materials Project: {formula:Na3PH16(SO2)4,spaceGroup:P2_1/c,id:mp-540885} |
| RD_344919684147_000 | computation | Reference Data From Materials Project: {formula:Ba2Na2B10H2O19,spaceGroup:C2,id:mp-697960} |
| RD_344970145776_000 | computation | Reference Data From Materials Project: {formula:Dy2Ni12P7,spaceGroup:P-6,id:mp-864836} |
| RD_344990401762_000 | computation | Reference Data From Materials Project: {formula:Sr(POs)2,spaceGroup:I4/mmm,id:mp-569310} |
| RD_345000254312_000 | computation | Reference Data From Materials Project: {formula:Tl4Pd3Cl10,spaceGroup:I-42d,id:mp-574580} |
| RD_345015044565_000 | computation | Reference Data From Materials Project: {formula:TlIO4,spaceGroup:I4_1/a,id:mp-30032} |
| RD_345015685574_000 | computation | Reference Data From Materials Project: {formula:LiMgAs,spaceGroup:F-43m,id:mp-12558} |
| RD_345028143677_000 | computation | Reference Data From Materials Project: {formula:SnSb,spaceGroup:Pm-3m,id:mp-1625} |
| RD_345045634483_000 | computation | Reference Data From Materials Project: {formula:Li4H5Rh,spaceGroup:Cmcm,id:mp-27796} |
| RD_345061760619_000 | computation | Ca in AFLOW crystal prototype A_oC2_65_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_345070997266_000 | computation | Reference Data From Materials Project: {formula:H(CO)2,spaceGroup:P2_1/m,id:mp-23680} |
| RD_345084170120_000 | computation | Reference Data From Materials Project: {formula:LiGa(SiO3)2,spaceGroup:C2/c,id:mp-6745} |
| RD_345125561801_000 | computation | FeO in AFLOW crystal prototype A3B4_cF56_227_ad_e (Spinel). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_345162849435_000 | computation | Reference Data From Materials Project: {formula:LiSm2Ir,spaceGroup:Fm-3m,id:mp-866146} |
| RD_345170637681_000 | computation | Reference Data From Materials Project: {formula:Eu4Ba4Zn3PtO15,spaceGroup:P6_3mc,id:mp-560660} |
| RD_345174107029_000 | computation | Reference Data From Materials Project: {formula:TiGa,spaceGroup:P4/mmm,id:mp-2767} |
| RD_345218412487_000 | computation | Reference Data From Materials Project: {formula:Ti2P,spaceGroup:P-62m,id:mp-30218} |
| RD_345218896947_000 | computation | Reference Data From Materials Project: {formula:AlTlCl4,spaceGroup:Pmcn,id:mp-567716} |
| RD_345222231623_000 | computation | Reference Data From Materials Project: {formula:BaSi2,spaceGroup:P6/mmm,id:mp-7701} |
| RD_345224416502_000 | computation | Reference Data From Materials Project: {formula:In3Pd2,spaceGroup:P-3m1,id:mp-510437} |
| RD_345239085070_000 | computation | Reference Data From Materials Project: {formula:GaI2,spaceGroup:R3c,id:mp-570738} |
| RD_345248464074_000 | computation | Reference Data From Materials Project: {formula:Nd3GaO6,spaceGroup:Ccm2_1,id:mp-11773} |
| RD_345248968721_000 | computation | Reference Data From Materials Project: {formula:Pt(SCl4)2,spaceGroup:P2_1/c,id:mp-28721} |
| RD_345254658631_000 | computation | Reference Data From Materials Project: {formula:Tm2Pb2O7,spaceGroup:Fd-3m,id:mp-752411} |
| RD_345268045867_000 | computation | SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_345304942417_000 | computation | Reference Data From Materials Project: {formula:Li10Mn(SiO5)2,spaceGroup:C2/m,id:mp-849242} |
| RD_345306959241_000 | computation | Reference Data From Materials Project: {formula:P2NCl5O,spaceGroup:P2_1/c,id:mp-559917} |
| RD_345323410965_000 | computation | Reference Data From Materials Project: {formula:CsFeF3,spaceGroup:Pm-3m,id:mp-558694} |
| RD_345333798277_000 | computation | Reference Data From Materials Project: {formula:BaVAsO6,spaceGroup:P2_1/c,id:mp-541545} |
| RD_345344994956_000 | computation | Reference Data From Materials Project: {formula:Ba2Tl2CuO6,spaceGroup:Ccme,id:mp-6027} |
| RD_345366332700_000 | computation | Reference Data From Materials Project: {formula:Al15Fe9O32,spaceGroup:C2/m,id:mp-766067} |
| RD_345366355968_000 | computation | Reference Data From Materials Project: {formula:Co2CuO4,spaceGroup:R3m,id:mp-39091} |
| RD_345368792712_000 | computation | La in AFLOW crystal prototype A_hP4_194_ac (alpha-La). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_345390877391_000 | computation | Reference Data From Materials Project: {formula:CoP3,spaceGroup:Im3,id:mp-1944} |
| RD_345423493112_000 | computation | Reference Data From Materials Project: {formula:Li2V3CuO8,spaceGroup:P4_3,id:mp-774942} |
| RD_345437185753_000 | computation | Reference Data From Materials Project: {formula:Li2CuSb,spaceGroup:F-43m,id:mp-15988} |
| RD_345473673870_000 | computation | Reference Data From Materials Project: {formula:H5C2ClO,spaceGroup:P2_1/c,id:mp-559535} |
| RD_345480555494_000 | computation | Reference Data From Materials Project: {formula:Ce2Nd2O7,spaceGroup:Fd-3m,id:mp-754846} |
| RD_345481315411_000 | computation | Reference Data From Materials Project: {formula:Li2(VS2)3,spaceGroup:P6_3/mcm,id:mp-756195} |
| RD_345514496733_000 | computation | Reference Data From Materials Project: {formula:Hg7(PO5)2,spaceGroup:P2_1/c,id:mp-29958} |
| RD_345517544271_000 | computation | Reference Data From Materials Project: {formula:BiKrF7,spaceGroup:P2_1/c,id:mp-30012} |
| RD_345523719790_000 | computation | Reference Data From Materials Project: {formula:Li3Fe2F9,spaceGroup:Pnma,id:mp-776689} |
| RD_345567474282_000 | computation | Reference Data From Materials Project: {formula:Pr(FeGe)2,spaceGroup:I4/mmm,id:mp-21221} |
| RD_345571213702_000 | computation | Reference Data From Materials Project: {formula:Y(SiIr)2,spaceGroup:I4/mmm,id:mp-4653} |
| RD_345593096673_000 | computation | Reference Data From Materials Project: {formula:CsCeS2,spaceGroup:R-3m,id:mp-7015} |
| RD_345596914622_000 | computation | Reference Data From Materials Project: {formula:Fe4O7F,spaceGroup:C2/m,id:mp-780861} |
| RD_345598833963_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:Pa3,id:mp-23212} |
| RD_345628913552_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_345650432057_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_345673481421_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4/mcm,id:mp-554543} |
| RD_345685348261_000 | computation | Reference Data From Materials Project: {formula:Fe2CuO4,spaceGroup:Fd-3m,id:mp-770107} |
| RD_345695754569_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:Pm,id:mp-780486} |
| RD_345700700171_000 | computation | Reference Data From Materials Project: {formula:Mn3(OF2)2,spaceGroup:P-1,id:mp-762919} |
| RD_345717567529_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:P2_1/c,id:mp-757597} |
| RD_345729671529_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:C2/m,id:mp-770193} |
| RD_345764622765_000 | computation | Reference Data From Materials Project: {formula:Na2TiO3,spaceGroup:C2/c,id:mp-752423} |
| RD_345802866160_000 | computation | Reference Data From Materials Project: {formula:Sb2Te,spaceGroup:P-3m1,id:mp-6997} |
| RD_345814815912_000 | computation | Reference Data From Materials Project: {formula:Cs3MnH5,spaceGroup:I4/mcm,id:mp-643706} |
| RD_345817380913_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Sn2Sb3O16,spaceGroup:Cm,id:mp-775607} |
| RD_345821579983_000 | computation | Reference Data From Materials Project: {formula:LaGeAu,spaceGroup:P6_3mc,id:mp-610631} |
| RD_345830107610_000 | computation | Reference Data From Materials Project: {formula:TmPaRu2,spaceGroup:Fm-3m,id:mp-862777} |
| RD_345838416013_000 | computation | Reference Data From Materials Project: {formula:CoO2,spaceGroup:R-3m,id:mp-715480} |
| RD_345866273544_000 | computation | Reference Data From Materials Project: {formula:Na3SbO3,spaceGroup:I-43m,id:mp-8076} |
| RD_345884758752_000 | computation | Reference Data From Materials Project: {formula:Cu(HO)2,spaceGroup:Ccm2_1,id:mp-505105} |
| RD_345884789455_000 | computation | Reference Data From Materials Project: {formula:CaGa2Cu3(SbO6)2,spaceGroup:Pn3,id:mp-41331} |
| RD_345885963499_000 | computation | Reference Data From Materials Project: {formula:SiWCl2,spaceGroup:Fm-3m,id:mp-631389} |
| RD_345888253289_000 | computation | Reference Data From Materials Project: {formula:Na2Te4MoO12,spaceGroup:C2/c,id:mp-559249} |
| RD_345933659766_000 | computation | MgZn 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': 2} |
| RD_345934377961_000 | computation | Reference Data From Materials Project: {formula:Ba4Ru3O10,spaceGroup:Cmce,id:mp-17304} |