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_892807662185_000 | computation | Reference Data From Materials Project: {formula:Ac2IrAu,spaceGroup:Fm-3m,id:mp-865951} |
| RD_892854082353_000 | computation | Reference Data From Materials Project: {formula:ThScTc2,spaceGroup:Fm-3m,id:mp-865568} |
| RD_892860328754_000 | computation | Reference Data From Materials Project: {formula:Na3CoO2,spaceGroup:P4_2/mnm,id:mp-31576} |
| RD_892863447620_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_892870181753_000 | computation | Reference Data From Materials Project: {formula:Li2V3NiO8,spaceGroup:P31c,id:mp-777896} |
| RD_892875659552_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:P2_1,id:mp-763484} |
| RD_892886714030_000 | computation | Reference Data From Materials Project: {formula:LiZr2Tc,spaceGroup:Fm-3m,id:mp-865893} |
| RD_892898339111_000 | computation | Reference Data From Materials Project: {formula:DyCd3,spaceGroup:Ccmm,id:mp-11295} |
| RD_892910626396_000 | computation | Reference Data From Materials Project: {formula:SnRh2,spaceGroup:Pmnb,id:mp-636334} |
| RD_892920180691_000 | computation | Reference Data From Materials Project: {formula:ThGaAu2,spaceGroup:Fm-3m,id:mp-862875} |
| RD_892936045972_000 | computation | Reference Data From Materials Project: {formula:U3(CuGe)4,spaceGroup:Immm,id:mp-4242} |
| RD_892937209352_000 | computation | Reference Data From Materials Project: {formula:PtS2,spaceGroup:P-3m1,id:mp-762} |
| RD_892949225752_000 | computation | Reference Data From Materials Project: {formula:Tb2Mn2O7,spaceGroup:Fd-3m,id:mp-769812} |
| RD_892967596514_000 | computation | Reference Data From Materials Project: {formula:V4GaSe8,spaceGroup:F-43m,id:mp-21504} |
| RD_892996269876_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:Pc,id:mp-767855} |
| RD_893029457530_000 | computation | Reference Data From Materials Project: {formula:TaAlNi2,spaceGroup:Fm-3m,id:mp-5921} |
| RD_893030029501_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_893040307976_000 | computation | Reference Data From Materials Project: {formula:ZrSO,spaceGroup:P4/nmm,id:mp-8231} |
| RD_893055378287_000 | computation | Reference Data From Materials Project: {formula:Tm2(Ni7B2)3,spaceGroup:Fm-3m,id:mp-21608} |
| RD_893060531284_000 | computation | Reference Data From Materials Project: {formula:BSBr,spaceGroup:P2_1/c,id:mp-27245} |
| RD_893074260574_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:P1,id:mp-779973} |
| RD_893085670996_000 | computation | Reference Data From Materials Project: {formula:Sr6La4Mg2Ru3O20,spaceGroup:P-1,id:mp-677385} |
| RD_893097064829_000 | computation | Reference Data From Materials Project: {formula:YbPd2Au,spaceGroup:Fm-3m,id:mp-865815} |
| RD_893100285119_000 | computation | Reference Data From Materials Project: {formula:Li2VP2O7,spaceGroup:C2/c,id:mp-767710} |
| RD_893119327029_000 | computation | Reference Data From Materials Project: {formula:Li2NbFe3O8,spaceGroup:P4_332,id:mp-765299} |
| RD_893170985280_000 | computation | Reference Data From Materials Project: {formula:Nd(SiAg)2,spaceGroup:I4/mmm,id:mp-31204} |
| RD_893190269871_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Li, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-51) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_893198363829_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_893198844460_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_471332923262_000 and ClusterEnergyAndForces_5atom_Si__TE_471332923262_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_893241405141_000 | computation | AlFe in AFLOW crystal prototype AB3_cF16_225_a_bc (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_893261118354_000 | computation | Reference Data From Materials Project: {formula:Ba(CrAs)2,spaceGroup:I4/mmm,id:mp-571339} |
| RD_893263467371_000 | computation | Reference Data From Materials Project: {formula:Ce(SiPt)2,spaceGroup:I4/mmm,id:mp-5734} |
| RD_893266992522_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:Im2m,id:mp-763919} |
| RD_893277781211_000 | computation | Reference Data From Materials Project: {formula:Na6Cr2B4SO16,spaceGroup:Fd3,id:mp-853192} |
| RD_893294813944_000 | computation | Reference Data From Materials Project: {formula:NiH,spaceGroup:Fm-3m,id:mp-24719} |
| RD_893301226092_000 | computation | Reference Data From Materials Project: {formula:V3As2,spaceGroup:P4/m,id:mp-540701} |
| RD_893323171913_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:P6/mmm,id:mp-754417} |
| RD_893348729075_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_893351375197_000 | computation | Reference Data From Materials Project: {formula:Rb2NaH5(CO4)2,spaceGroup:Pmnb,id:mp-505772} |
| RD_893364702964_000 | computation | Reference Data From Materials Project: {formula:Pr(FeSb3)5,spaceGroup:R-3,id:mp-685871} |
| RD_893370566091_000 | computation | Reference Data From Materials Project: {formula:Na2Zn3(SiO4)2,spaceGroup:P1,id:mp-555300} |
| RD_893377533372_000 | computation | Reference Data From Materials Project: {formula:Sr3SmRhO6,spaceGroup:R-3c,id:mp-17829} |
| RD_893379082434_000 | computation | Reference Data From Materials Project: {formula:KLiNd2(MoO4)4,spaceGroup:C2/c,id:mp-636225} |
| RD_893386101069_000 | computation | Reference Data From Materials Project: {formula:VAgSeO5,spaceGroup:Pcmb,id:mp-605905} |
| RD_893400653923_000 | computation | Reference Data From Materials Project: {formula:LiVOF2,spaceGroup:P1,id:mp-765336} |
| RD_893410121410_000 | computation | Reference Data From Materials Project: {formula:TlSe,spaceGroup:Pm-3m,id:mp-10647} |
| RD_893414645574_000 | computation | Reference Data From Materials Project: {formula:Rb2Ti(GeO3)3,spaceGroup:P-3c1,id:mp-680154} |
| RD_893436116131_000 | computation | Reference Data From Materials Project: {formula:KP2Au5S8,spaceGroup:P2_1/c,id:mp-561218} |
| RD_893439333771_000 | computation | Reference Data From Materials Project: {formula:Na2Y2B2O7,spaceGroup:P2_1/c,id:mp-6331} |
| RD_893452319013_000 | computation | Reference Data From Materials Project: {formula:MnFe3Sn2(PO4)6,spaceGroup:R3,id:mp-778218} |
| RD_893457824761_000 | computation | Reference Data From Materials Project: {formula:Li3V(SO4)3,spaceGroup:R-3,id:mp-772425} |
| RD_893463464575_000 | computation | B in AFLOW crystal prototype A_oP28_58_3g2h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_893464153376_000 | computation | Reference Data From Materials Project: {formula:Pr4Ag2Se7,spaceGroup:Pc,id:mp-675420} |
| RD_893466726557_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Fe, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-150) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_893468807159_000 | computation | Reference Data From Materials Project: {formula:Mn7SiO12,spaceGroup:I4_1/acd,id:mp-19650} |
| RD_893483139217_000 | computation | Reference Data From Materials Project: {formula:MnCN2,spaceGroup:R-3m,id:mp-12335} |
| RD_893487214918_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(CO3)3,spaceGroup:Cm2m,id:mp-765398} |
| RD_893488797264_000 | computation | Reference Data From Materials Project: {formula:Ho2Pt2O7,spaceGroup:Fd-3m,id:mp-755635} |
| RD_893498333690_000 | computation | Reference Data From Materials Project: {formula:LiIrRh,spaceGroup:F-43m,id:mp-631269} |
| RD_893508761655_000 | computation | Reference Data From Materials Project: {formula:K2Mg2(SO4)3,spaceGroup:P2_13,id:mp-6299} |
| RD_893514723020_000 | computation | Reference Data From Materials Project: {formula:CaH2(CO2)2,spaceGroup:P4_12_12,id:mp-560210} |
| RD_893529490039_000 | computation | Reference Data From Materials Project: {formula:SbH(OF3)2,spaceGroup:P-1,id:mp-772040} |
| RD_893532321279_000 | computation | Reference Data From Materials Project: {formula:BaAlF5,spaceGroup:P2_12_12_1,id:mp-4376} |
| RD_893543516261_000 | computation | Reference Data From Materials Project: {formula:Rb5CeCu2(NO2)12,spaceGroup:Pn3,id:mp-559047} |
| RD_893543519156_000 | computation | Reference Data From Materials Project: {formula:Eu(ErS2)2,spaceGroup:I-42d,id:mp-676200} |
| RD_893568914031_000 | computation | Reference Data From Materials Project: {formula:MnH2SO4,spaceGroup:P2_1/c,id:mp-505181} |
| RD_893574597889_000 | computation | Reference Data From Materials Project: {formula:Pm3Si,spaceGroup:Pm-3m,id:mp-867165} |
| RD_893599657070_000 | computation | CoFe 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_893603462819_000 | computation | Reference Data From Materials Project: {formula:MnCu(Te2O5)2,spaceGroup:P4_2/nbc,id:mp-505342} |
| RD_893606940404_000 | computation | Reference Data From Materials Project: {formula:LiLa4AuO8,spaceGroup:Cmmm,id:mp-560605} |
| RD_893636438105_000 | computation | Reference Data From Materials Project: {formula:LiGaAu2,spaceGroup:Fm-3m,id:mp-861900} |
| RD_893648904069_000 | computation | Reference Data From Materials Project: {formula:GaNi3,spaceGroup:Pm-3m,id:mp-815} |
| RD_893652585784_000 | computation | Reference Data From Materials Project: {formula:Mo2(PO4)3,spaceGroup:C2,id:mp-32077} |
| RD_893662959566_000 | computation | Reference Data From Materials Project: {formula:Bi,spaceGroup:I4/mmm,id:mp-568714} |
| RD_893665796401_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:Pm,id:mp-770049} |
| RD_893690224877_000 | computation | Reference Data From Materials Project: {formula:Tm2P4O13,spaceGroup:C2/c,id:mp-772744} |
| RD_893697651727_000 | computation | Reference Data From Materials Project: {formula:K2Ca2(CO3)3,spaceGroup:R3,id:mp-554591} |
| RD_893699319924_000 | computation | Reference Data From Materials Project: {formula:Th(Re2Si)2,spaceGroup:Pmnn,id:mp-505429} |
| RD_893728038561_000 | computation | Reference Data From Materials Project: {formula:Na4SnS4,spaceGroup:P-42_1c,id:mp-29628} |
| RD_893733969217_000 | computation | CNb in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_893744034246_000 | computation | Reference Data From Materials Project: {formula:Li3ZnPCO7,spaceGroup:P2_1,id:mp-772753} |
| RD_893770344729_000 | computation | Reference Data From Materials Project: {formula:Np(GeRh)2,spaceGroup:I4/mmm,id:mp-16471} |
| RD_893776561221_000 | computation | C in AFLOW crystal prototype A_oC8_65_gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_893788624679_000 | computation | Reference Data From Materials Project: {formula:Cu3Au,spaceGroup:Pm-3m,id:mp-2258} |
| RD_893795407129_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P1,id:mp-780084} |
| RD_893806319644_000 | computation | Reference Data From Materials Project: {formula:CeCoGeH,spaceGroup:P4/nmm,id:mp-644499} |
| RD_893816188996_000 | computation | Reference Data From Materials Project: {formula:TaGaPt,spaceGroup:F-43m,id:mp-961677} |
| RD_893823571062_000 | computation | Reference Data From Materials Project: {formula:U(MoO4)2,spaceGroup:P3,id:mp-704406} |
| RD_893846037469_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P-1,id:mp-780135} |
| RD_893849219546_000 | computation | FeP in AFLOW crystal prototype AB_oP8_62_c_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_893853480611_000 | computation | Reference Data From Materials Project: {formula:V,spaceGroup:Im-3m,id:mp-146} |
| RD_893854463780_000 | computation | Reference Data From Materials Project: {formula:LiBi,spaceGroup:P4/mmm,id:mp-22902} |
| RD_893855408899_000 | computation | Reference Data From Materials Project: {formula:Li3Ag2Ge3,spaceGroup:Pn-3m,id:mp-29166} |
| RD_893857186105_000 | computation | SZn in AFLOW crystal prototype AB_hP48_156_8a8b8c_8a8b8c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_893866854111_000 | computation | Reference Data From Materials Project: {formula:Li2H2SeO5,spaceGroup:P2_1,id:mp-24165} |
| RD_893916391570_000 | computation | Reference Data From Materials Project: {formula:H32RuC8N4Cl7,spaceGroup:P22_12_1,id:mp-571170} |
| RD_893946263219_000 | computation | Reference Data From Materials Project: {formula:In3S4,spaceGroup:Fd-3m,id:mp-556597} |
| RD_893950482390_000 | computation | Reference Data From Materials Project: {formula:SrCrW2,spaceGroup:Fm-3m,id:mp-631277} |
| RD_893961111806_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:P-1,id:mp-779095} |
| RD_893978084035_000 | computation | Reference Data From Materials Project: {formula:Y7Te2,spaceGroup:Pmcn,id:mp-642301} |
| RD_893995437921_000 | computation | Reference Data From Materials Project: {formula:AlH18CS2N3O14,spaceGroup:P31m,id:mp-721813} |
| RD_893997614474_000 | computation | Reference Data From Materials Project: {formula:Cr2HgO4,spaceGroup:Fd-3m,id:mp-24899} |
| RD_894009042895_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:Pnnm,id:mp-766722} |
| RD_894032018508_000 | computation | Reference Data From Materials Project: {formula:Er2TiO5,spaceGroup:Cm,id:mp-530800} |
| RD_894041183936_000 | computation | Reference Data From Materials Project: {formula:LuNiSb,spaceGroup:F-43m,id:mp-20185} |
| RD_894067796068_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P6_3/mmc,id:mp-567925} |
| RD_894090516955_000 | computation | Reference Data From Materials Project: {formula:PaBr5,spaceGroup:P2_1/c,id:mp-27642} |
| RD_894104185509_000 | computation | Reference Data From Materials Project: {formula:Li2SiCuO4,spaceGroup:Pna2_1,id:mp-758435} |
| RD_894106636091_000 | computation | Reference Data From Materials Project: {formula:Li2V3(FeO6)2,spaceGroup:Pbcn,id:mp-776874} |
| RD_894107724820_000 | computation | Reference Data From Materials Project: {formula:Rb5FeO4,spaceGroup:Pbca,id:mp-770305} |
| RD_894114716500_000 | computation | Reference Data From Materials Project: {formula:PaZn3,spaceGroup:P6_3/mmc,id:mp-862865} |
| RD_894132006420_000 | computation | Reference Data From Materials Project: {formula:KAgC2,spaceGroup:P4/mmm,id:mp-10102} |
| RD_894143948496_000 | computation | Reference Data From Materials Project: {formula:V5Si3,spaceGroup:I4/mcm,id:mp-568671} |
| RD_894149424503_000 | computation | Reference Data From Materials Project: {formula:Li2Bi2(SO4)3,spaceGroup:C2/c,id:mp-777356} |
| RD_894180175676_000 | computation | Reference Data From Materials Project: {formula:Ca3Ta2O8,spaceGroup:C2/c,id:mp-769390} |
| RD_894190001590_000 | computation | Reference Data From Materials Project: {formula:La4MnS6O,spaceGroup:P6_3mc,id:mp-19629} |
| RD_894211754987_000 | computation | Reference Data From Materials Project: {formula:Ba3SrTa2O9,spaceGroup:P-3m1,id:mp-7980} |
| RD_894212633352_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Co3(TeO8)2,spaceGroup:Cm,id:mp-775136} |
| RD_894254895715_000 | computation | Reference Data From Materials Project: {formula:Pb3(IO)2,spaceGroup:Pmcn,id:mp-619661} |
| RD_894255095675_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_894278453379_000 | computation | OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_894297945165_000 | computation | Reference Data From Materials Project: {formula:SrSbSe2F,spaceGroup:P4/nmm,id:mp-556194} |
| RD_894306627240_000 | computation | Reference Data From Materials Project: {formula:BaCaSiO4,spaceGroup:P6_3mc,id:mp-561050} |
| RD_894311898584_000 | computation | Reference Data From Materials Project: {formula:Li4Co5SnO12,spaceGroup:C2/m,id:mp-771202} |
| RD_894315529915_000 | computation | Reference Data From Materials Project: {formula:SrCaI4,spaceGroup:I4_1/a,id:mp-850305} |
| RD_894351078382_000 | computation | Reference Data From Materials Project: {formula:HoInAu,spaceGroup:P-62m,id:mp-3630} |
| RD_894412525646_000 | computation | Reference Data From Materials Project: {formula:AlRh,spaceGroup:Pm-3m,id:mp-364} |
| RD_894417048623_000 | computation | Reference Data From Materials Project: {formula:BaAlBO3F2,spaceGroup:P6_3/m,id:mp-10510} |
| RD_894419634389_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Mn2P2(CO7)2,spaceGroup:P1,id:mp-774240} |
| RD_894427436157_000 | computation | Reference Data From Materials Project: {formula:TlAgAs2PbS5,spaceGroup:P1,id:mp-697231} |
| RD_894467956059_000 | computation | S in AFLOW crystal prototype A_oF128_70_4h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_894468670896_000 | computation | Reference Data From Materials Project: {formula:SnP4O11,spaceGroup:P2_1/c,id:mp-767114} |
| RD_894470540776_000 | computation | Reference Data From Materials Project: {formula:Yb4As6Rh7,spaceGroup:Im-3m,id:mp-22062} |
| RD_894491677456_000 | computation | Reference Data From Materials Project: {formula:Mg3Au,spaceGroup:P-3c1,id:mp-1557} |
| RD_894502419026_000 | computation | Reference Data From Materials Project: {formula:LiTi3V(PO4)6,spaceGroup:R3,id:mp-761331} |
| RD_894505017348_000 | computation | Cs in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_894545281766_000 | computation | Reference Data From Materials Project: {formula:TaZnRu2,spaceGroup:Fm-3m,id:mp-865234} |
| RD_894555950224_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:R3,id:mp-694547} |
| RD_894559091825_000 | computation | Reference Data From Materials Project: {formula:Sr3Al2(HO)12,spaceGroup:Ia-3d,id:mp-24126} |
| RD_894560640723_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Cu3Te3O16,spaceGroup:P1,id:mp-765617} |
| RD_894576219172_000 | computation | Reference Data From Materials Project: {formula:ZnTe,spaceGroup:P3_1,id:mp-571195} |
| RD_894582714900_000 | computation | Reference Data From Materials Project: {formula:KFeCl4,spaceGroup:P2_1,id:mp-28435} |
| RD_894594829480_000 | computation | Reference Data From Materials Project: {formula:BaCaRu2,spaceGroup:F-43m,id:mp-631512} |
| RD_894596545697_000 | computation | Reference Data From Materials Project: {formula:Sm3Si2Ni,spaceGroup:Pmcn,id:mp-617312} |
| RD_894607148113_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_894615898402_000 | computation | OV in AFLOW crystal prototype A5B2_mP14_11_5e_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': 2} |
| RD_894635020033_000 | computation | Reference Data From Materials Project: {formula:KVF4,spaceGroup:Pmcn,id:mp-560997} |
| RD_894660554031_000 | computation | S in AFLOW crystal prototype A_oF128_70_4h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_894674534602_000 | computation | Reference Data From Materials Project: {formula:Si3Ag3(SnP3)2,spaceGroup:I-43m,id:mp-18310} |
| RD_894677867491_000 | computation | Reference Data From Materials Project: {formula:Tc3Ru,spaceGroup:P6_3/mmc,id:mp-861630} |
| RD_894698287354_000 | computation | Reference Data From Materials Project: {formula:Eu2NaCl6,spaceGroup:P3,id:mp-676909} |
| RD_894702003189_000 | computation | Reference Data From Materials Project: {formula:LiCr2O3,spaceGroup:C2/c,id:mp-770580} |
| RD_894705602136_000 | computation | Reference Data From Materials Project: {formula:YTaRu2,spaceGroup:Fm-3m,id:mp-865519} |
| RD_894710763915_000 | computation | Reference Data From Materials Project: {formula:Na2CdO2,spaceGroup:C2,id:mp-758413} |
| RD_894714848118_000 | computation | Reference Data From Materials Project: {formula:Tb2InPd2,spaceGroup:P4/mbm,id:mp-21052} |
| RD_894735394873_000 | computation | Reference Data From Materials Project: {formula:Mg3B11(H3O8)3,spaceGroup:Pbcn,id:mp-733898} |
| RD_894742392119_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2V3Cr4O18,spaceGroup:Pmcb,id:mp-775447} |
| RD_894745864658_000 | computation | Reference Data From Materials Project: {formula:LiLa(MoO4)2,spaceGroup:Pbca,id:mp-744260} |
| RD_894770148228_000 | computation | Reference Data From Materials Project: {formula:K4UO5,spaceGroup:P-1,id:mp-8794} |
| RD_894775011157_000 | computation | Reference Data From Materials Project: {formula:Ti2TcIr,spaceGroup:Fm-3m,id:mp-865840} |
| RD_894776291641_000 | computation | Reference Data From Materials Project: {formula:CeRh3,spaceGroup:Pm-3m,id:mp-1518} |
| RD_894791443011_000 | computation | Reference Data From Materials Project: {formula:Al2Ru,spaceGroup:Fddd,id:mp-10910} |
| RD_894813479751_000 | computation | Reference Data From Materials Project: {formula:ErSb,spaceGroup:Fm-3m,id:mp-2191} |
| RD_894831932382_000 | computation | Reference Data From Materials Project: {formula:SnB4O7,spaceGroup:P2_1nm,id:mp-13252} |
| RD_894832035232_000 | computation | Reference Data From Materials Project: {formula:YbNi2,spaceGroup:Fd-3m,id:mp-1980} |
| RD_894833373861_000 | computation | Reference Data From Materials Project: {formula:CsGe,spaceGroup:P-43n,id:mp-1273} |
| RD_894843167108_000 | computation | HV in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_894846693398_000 | computation | Reference Data From Materials Project: {formula:CrH8(NO2)2,spaceGroup:C2/m,id:mp-744322} |
| RD_894862666841_000 | computation | Reference Data From Materials Project: {formula:HgNO3,spaceGroup:P2_1,id:mp-542289} |
| RD_894870274522_000 | computation | Reference Data From Materials Project: {formula:RbCuF3,spaceGroup:Pm-3m,id:mp-554601} |
| RD_894904014608_000 | computation | Reference Data From Materials Project: {formula:MnSbIr,spaceGroup:F-43m,id:mp-10154} |
| RD_894911785092_000 | computation | Reference Data From Materials Project: {formula:LiHO,spaceGroup:P4/nmm,id:mp-23856} |
| RD_894924683078_000 | computation | Reference Data From Materials Project: {formula:LiCu2(SO4)3,spaceGroup:R-3c,id:mp-778169} |
| RD_894932866666_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_894948328983_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(CO3)2,spaceGroup:P2_1/c,id:mp-767444} |
| RD_894949365357_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_362002298404_000 and ClusterEnergyAndForces_5atom_Si__TE_362002298404_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_894972762688_000 | computation | La 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_894993232314_000 | computation | Reference Data From Materials Project: {formula:Bi(PO3)3,spaceGroup:P2_1/c,id:mp-27135} |
| RD_895023787305_000 | computation | Reference Data From Materials Project: {formula:CsRe3(S2Br)2,spaceGroup:P2_1/c,id:mp-683890} |
| RD_895028423601_000 | computation | Reference Data From Materials Project: {formula:MgIn3,spaceGroup:Pm-3m,id:mp-20566} |
| RD_895029912982_000 | computation | Reference Data From Materials Project: {formula:NaCa3AlFe3(SiO3)8,spaceGroup:P2/c,id:mp-743726} |
| RD_895051101999_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:P2_1/c,id:mp-763672} |
| RD_895067742314_000 | computation | Reference Data From Materials Project: {formula:EuTi2CdO6F,spaceGroup:Imma,id:mp-684730} |
| RD_895070950583_000 | computation | Reference Data From Materials Project: {formula:AlVCo2,spaceGroup:Fm-3m,id:mp-4955} |
| RD_895074528907_000 | computation | Reference Data From Materials Project: {formula:H16PdC4S4(N4Cl)2,spaceGroup:C2/c,id:mp-766411} |
| RD_895080301168_000 | computation | Reference Data From Materials Project: {formula:U2F9,spaceGroup:I-43m,id:mp-20276} |
| RD_895093971293_000 | computation | Reference Data From Materials Project: {formula:Sc(CuO2)2,spaceGroup:I4_1/amd,id:mp-754841} |
| RD_895124380294_000 | computation | Reference Data From Materials Project: {formula:TiFeSn,spaceGroup:F-43m,id:mp-22589} |
| RD_895135160048_000 | computation | Reference Data From Materials Project: {formula:BeS,spaceGroup:F-43m,id:mp-422} |
| RD_895140931815_000 | computation | Reference Data From Materials Project: {formula:Li3V6O13,spaceGroup:Cm,id:mp-542665} |
| RD_895142205506_000 | computation | Reference Data From Materials Project: {formula:UMn2,spaceGroup:Fd-3m,id:mp-339} |
| RD_895155182666_000 | computation | Reference Data From Materials Project: {formula:RbGdSe2,spaceGroup:R-3m,id:mp-10781} |
| RD_895173722793_000 | computation | Reference Data From Materials Project: {formula:UCl5,spaceGroup:P-1,id:mp-27240} |
| RD_895189988532_000 | computation | Reference Data From Materials Project: {formula:Cs3Mo2(O2F)3,spaceGroup:P6_3/mmc,id:mp-619752} |
| RD_895208574785_000 | computation | Reference Data From Materials Project: {formula:Zn3(AsO3)2,spaceGroup:Pcma,id:mp-27580} |
| RD_895258079261_000 | computation | Reference Data From Materials Project: {formula:Ba2CaWO6,spaceGroup:Fm-3m,id:mp-18977} |
| RD_895266020857_000 | computation | Reference Data From Materials Project: {formula:LaInHg2,spaceGroup:Fm-3m,id:mp-867979} |
| RD_895285124427_000 | computation | Reference Data From Materials Project: {formula:Ba2CdPb,spaceGroup:Fm-3m,id:mp-867333} |
| RD_895287397939_000 | computation | Reference Data From Materials Project: {formula:KBa4Ti5O14F,spaceGroup:P4/mmm,id:mp-40677} |
| RD_895292435293_000 | computation | Reference Data From Materials Project: {formula:CaGa4,spaceGroup:I4/mmm,id:mp-1976} |
| RD_895316635648_000 | computation | Reference Data From Materials Project: {formula:Al12Si12Ag16S5O48,spaceGroup:P1,id:mp-677726} |
| RD_895320696241_000 | computation | Reference Data From Materials Project: {formula:BaMo(PO4)2,spaceGroup:C2/m,id:mp-567167} |
| RD_895332796565_000 | computation | Reference Data From Materials Project: {formula:Na3HfF8,spaceGroup:I4/mmm,id:mp-864765} |
| RD_895348543309_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:P2/m,id:mp-850223} |
| RD_895359628294_000 | computation | Reference Data From Materials Project: {formula:Cr2Fe3(SiO4)3,spaceGroup:Ia-3d,id:mp-19631} |
| RD_895360109962_000 | computation | Reference Data From Materials Project: {formula:TlBi(PS3)2,spaceGroup:P2_1,id:mp-556592} |
| RD_895381993123_000 | computation | Reference Data From Materials Project: {formula:TeO2,spaceGroup:P2_12_12_1,id:mp-8377} |
| RD_895386741445_000 | computation | Reference Data From Materials Project: {formula:Ba2BiAu,spaceGroup:Fm-3m,id:mp-862947} |
| RD_895390397114_000 | computation | Reference Data From Materials Project: {formula:K3Nb2Cu3S8,spaceGroup:C2/c,id:mp-581419} |
| RD_895412419486_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4F19,spaceGroup:P-1,id:mp-777954} |
| RD_895458985907_000 | computation | Reference Data From Materials Project: {formula:SmVO4,spaceGroup:I4_1/amd,id:mp-19323} |
| RD_895482299301_000 | computation | Reference Data From Materials Project: {formula:GdCu(MoO4)2,spaceGroup:Pcab,id:mp-585683} |
| RD_895496511932_000 | computation | Reference Data From Materials Project: {formula:Pa,spaceGroup:I4/mmm,id:mp-62} |
| RD_895523292133_000 | computation | Reference Data From Materials Project: {formula:NdP,spaceGroup:Fm-3m,id:mp-2823} |
| RD_895524012041_000 | computation | Reference Data From Materials Project: {formula:GaRu,spaceGroup:Pm-3m,id:mp-22320} |
| RD_895525570683_000 | computation | Reference Data From Materials Project: {formula:Mg3P4H28(NO12)2,spaceGroup:P-1,id:mp-706335} |
| RD_895552980457_000 | computation | Reference Data From Materials Project: {formula:Si3NiP4,spaceGroup:I-42m,id:mp-8311} |
| RD_895559048126_000 | computation | Reference Data From Materials Project: {formula:Al2(MoO4)3,spaceGroup:Pbna,id:mp-19521} |
| RD_895567924077_000 | computation | Reference Data From Materials Project: {formula:CsLaNb2O7,spaceGroup:P4/mmm,id:mp-553248} |
| RD_895581931222_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (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_895588574371_000 | computation | Reference Data From Materials Project: {formula:CrCuH18Br5N6,spaceGroup:Fd-3c,id:mp-24429} |
| RD_895588805663_000 | computation | Reference Data From Materials Project: {formula:Ca2SbAu,spaceGroup:Fm-3m,id:mp-861950} |
| RD_895597496486_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_491158930813_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_491158930813_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_895633159962_000 | computation | Reference Data From Materials Project: {formula:BaSiN2,spaceGroup:Cmce,id:mp-3777} |
| RD_895634386175_000 | computation | Reference Data From Materials Project: {formula:Rh3Se8,spaceGroup:R-3,id:mp-1407} |
| RD_895644972919_000 | computation | Reference Data From Materials Project: {formula:Dy(PO3)3,spaceGroup:P2_1/m,id:mp-771106} |
| RD_895647984925_000 | computation | SiTi in AFLOW crystal prototype A4B5_tP36_92_2b_a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_895656668841_000 | computation | Reference Data From Materials Project: {formula:Li2CrP3O10,spaceGroup:C2/c,id:mp-761413} |
| RD_895662194934_000 | computation | Reference Data From Materials Project: {formula:Ba3DyRu2O9,spaceGroup:P6_3/mmc,id:mp-541720} |
| RD_895706998802_000 | computation | Reference Data From Materials Project: {formula:ReSeCl,spaceGroup:C222_1,id:mp-676712} |
| RD_895724555608_000 | computation | C in AFLOW crystal prototype A_hR14_166_7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_895737795619_000 | computation | Reference Data From Materials Project: {formula:Nb3IrSe8,spaceGroup:Cc,id:mp-675066} |
| RD_895744356382_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_895749802271_000 | computation | Reference Data From Materials Project: {formula:K2P2Pd,spaceGroup:Cmcm,id:mp-7505} |
| RD_895766845982_000 | computation | Reference Data From Materials Project: {formula:ErCuPb,spaceGroup:P6_3mc,id:mp-16751} |
| RD_895775681360_000 | computation | Reference Data From Materials Project: {formula:CsAgSe4,spaceGroup:P2_12_12_1,id:mp-18105} |
| RD_895779784974_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:I2mm,id:mp-764668} |
| RD_895806537068_000 | computation | Reference Data From Materials Project: {formula:EuMoClO4,spaceGroup:C2/m,id:mp-608717} |
| RD_895811421684_000 | computation | Reference Data From Materials Project: {formula:LiCuF4,spaceGroup:P-1,id:mp-760790} |
| RD_895822735397_000 | computation | Reference Data From Materials Project: {formula:PuBi3,spaceGroup:I4/mmm,id:mp-861952} |
| RD_895827969721_000 | computation | Reference Data From Materials Project: {formula:Li2MgCd,spaceGroup:Fm-3m,id:mp-866194} |
| RD_895829008339_000 | computation | Reference Data From Materials Project: {formula:Sb2MoO6,spaceGroup:P-1,id:mp-565786} |
| RD_895835017052_000 | computation | Reference Data From Materials Project: {formula:Y2Pb2O7,spaceGroup:Fd-3m,id:mp-752849} |
| RD_895863160108_000 | computation | Reference Data From Materials Project: {formula:YbScRh2,spaceGroup:Fm-3m,id:mp-865994} |
| RD_895883518403_000 | computation | C in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_895889853229_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:C2,id:mp-625074} |
| RD_895893451161_000 | computation | Reference Data From Materials Project: {formula:Ta3AgO8,spaceGroup:P2_1/c,id:mp-771241} |
| RD_895916994239_000 | computation | Reference Data From Materials Project: {formula:CaF2,spaceGroup:Fm-3m,id:mp-2741} |
| RD_895917996001_000 | computation | Reference Data From Materials Project: {formula:ZnB2(CN)8,spaceGroup:P-3m1,id:mp-569303} |
| RD_895919287792_000 | computation | Reference Data From Materials Project: {formula:SrNi3Ge2,spaceGroup:P6_3/mmc,id:mp-12521} |
| RD_895940261052_000 | computation | Reference Data From Materials Project: {formula:Mn3FeCo2(PO4)6,spaceGroup:R3,id:mp-762379} |
| RD_895949935413_000 | computation | Reference Data From Materials Project: {formula:NbS2,spaceGroup:R3m,id:mp-966} |
| RD_895958631688_000 | computation | Reference Data From Materials Project: {formula:Zr2InCo2,spaceGroup:P4/mbm,id:mp-22150} |
| RD_895960818354_000 | computation | Reference Data From Materials Project: {formula:RbCuSe4,spaceGroup:P2_12_12_1,id:mp-18365} |
| RD_895977604316_000 | computation | Reference Data From Materials Project: {formula:LiMnCO4,spaceGroup:P2_1/c,id:mp-762187} |
| RD_895981883578_000 | computation | Reference Data From Materials Project: {formula:Sr2I2O,spaceGroup:Imcb,id:mp-551203} |
| RD_895982872501_000 | computation | Reference Data From Materials Project: {formula:KCa2P4H11O18,spaceGroup:P1,id:mp-697128} |
| RD_895989699497_000 | computation | Reference Data From Materials Project: {formula:Co4B6O13,spaceGroup:I-43m,id:mp-19343} |
| RD_895992677403_000 | computation | HMg in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_896047662644_000 | computation | Reference Data From Materials Project: {formula:InPt3,spaceGroup:Pm-3m,id:mp-20516} |
| RD_896048456258_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P6_3,id:mp-762935} |
| RD_896053074354_000 | computation | Reference Data From Materials Project: {formula:Li2MnOF2,spaceGroup:Ccmm,id:mp-767979} |
| RD_896056526617_000 | computation | Reference Data From Materials Project: {formula:DyPbAu,spaceGroup:F-43m,id:mp-11242} |
| RD_896077405548_000 | computation | Reference Data From Materials Project: {formula:Ce3AlCrS7,spaceGroup:P6_3,id:mp-866516} |
| RD_896087111663_000 | computation | CeO in AFLOW crystal prototype A2B3_cI80_206_ad_e (N2Zn3, ICSD #84918). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_896090625168_000 | computation | Reference Data From Materials Project: {formula:NdCuSn,spaceGroup:P6_3mc,id:mp-20774} |
| RD_896101132990_000 | computation | Reference Data From Materials Project: {formula:Eu(LaS2)2,spaceGroup:I-42d,id:mp-677272} |
| RD_896130064663_000 | computation | Reference Data From Materials Project: {formula:OsC4(ClO2)2,spaceGroup:P4_2/mnm,id:mp-555997} |
| RD_896134313022_000 | computation | Reference Data From Materials Project: {formula:HoTe2ClO5,spaceGroup:P-1,id:mp-558875} |
| RD_896137672728_000 | computation | Reference Data From Materials Project: {formula:MnCoO3,spaceGroup:R-3,id:mp-24844} |
| RD_896145159241_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3O7,spaceGroup:C2/c,id:mp-756560} |
| RD_896145743213_000 | computation | Reference Data From Materials Project: {formula:Li4CrFe3O8,spaceGroup:P-1,id:mp-770230} |
| RD_896146763439_000 | computation | Reference Data From Materials Project: {formula:BeAu2,spaceGroup:I4/mmm,id:mp-12761} |
| RD_896172614449_000 | computation | Reference Data From Materials Project: {formula:ScZn2Ag,spaceGroup:Fm-3m,id:mp-867109} |
| RD_896187278110_000 | computation | Reference Data From Materials Project: {formula:MgIr2,spaceGroup:P6_3/mmc,id:mp-11883} |
| RD_896187810339_000 | computation | Reference Data From Materials Project: {formula:Ba4Nd7Si12BN27,spaceGroup:P-6,id:mp-695553} |
| RD_896218068551_000 | computation | Reference Data From Materials Project: {formula:TiPRu,spaceGroup:P-62m,id:mp-10739} |
| RD_896231087170_000 | computation | Reference Data From Materials Project: {formula:TlNiO3,spaceGroup:Pbnm,id:mp-542155} |
| RD_896250258996_000 | computation | Reference Data From Materials Project: {formula:OsSe2,spaceGroup:Pa3,id:mp-2480} |
| RD_896259846593_000 | computation | Reference Data From Materials Project: {formula:Ca3Zr2Fe2SiO12,spaceGroup:I4_1/acd,id:mp-743696} |
| RD_896268626402_000 | computation | Reference Data From Materials Project: {formula:Ag5IO6,spaceGroup:R-3c,id:mp-554648} |
| RD_896282015436_000 | computation | Reference Data From Materials Project: {formula:Tb2Mn2O7,spaceGroup:Fd-3m,id:mp-769812} |
| RD_896298904691_000 | computation | Reference Data From Materials Project: {formula:PaNi2Sn,spaceGroup:Fm-3m,id:mp-861995} |
| RD_896300540972_000 | computation | Reference Data From Materials Project: {formula:K2Ta2(OF2)3,spaceGroup:Pmnb,id:mp-6651} |
| RD_896319545763_000 | computation | Reference Data From Materials Project: {formula:Ti3(BiO3)4,spaceGroup:Cc,id:mp-558277} |
| RD_896327371961_000 | computation | Reference Data From Materials Project: {formula:Sb2O5,spaceGroup:Fd-3m,id:mp-647533} |
| RD_896338111510_000 | computation | Reference Data From Materials Project: {formula:ZnAg2C4(SN)4,spaceGroup:Cc,id:mp-648573} |
| RD_896342691447_000 | computation | Reference Data From Materials Project: {formula:Na5GdO4,spaceGroup:Pmmn,id:mp-755832} |
| RD_896371547485_000 | computation | Reference Data From Materials Project: {formula:Li3V3O3F5,spaceGroup:Cm,id:mp-765397} |
| RD_896420625303_000 | computation | CMn in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_896427636551_000 | computation | Reference Data From Materials Project: {formula:Th(MnGe)2,spaceGroup:I4/mmm,id:mp-21281} |
| RD_896476020617_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3FeO8,spaceGroup:C2/m,id:mp-779991} |
| RD_896477944601_000 | computation | Reference Data From Materials Project: {formula:LiCrSiO4,spaceGroup:P2_1/c,id:mp-762430} |
| RD_896483376572_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pbcm,id:mp-600070} |
| RD_896484773710_000 | computation | Reference Data From Materials Project: {formula:LiBBr2,spaceGroup:F-43m,id:mp-631545} |
| RD_896485208230_000 | computation | Reference Data From Materials Project: {formula:PaTlO3,spaceGroup:Pm-3m,id:mp-862832} |
| RD_896519243939_000 | computation | Reference Data From Materials Project: {formula:NdPO4,spaceGroup:P2_1/c,id:mp-3584} |
| RD_896522214929_000 | computation | Reference Data From Materials Project: {formula:Sm4Si3Pd4,spaceGroup:C2/c,id:mp-680578} |
| RD_896527781712_000 | computation | Reference Data From Materials Project: {formula:TiS,spaceGroup:P6_3/mmc,id:mp-545} |
| RD_896537777565_000 | computation | Reference Data From Materials Project: {formula:CoH12(BrO6)2,spaceGroup:Pa3,id:mp-744192} |
| RD_896553997248_000 | computation | Reference Data From Materials Project: {formula:H4SO5,spaceGroup:P2_1/c,id:mp-626486} |
| RD_896563684982_000 | computation | Reference Data From Materials Project: {formula:K2PrZr(PO4)3,spaceGroup:P2_13,id:mp-556867} |
| RD_896566064202_000 | computation | Reference Data From Materials Project: {formula:In2Co2O7,spaceGroup:Fd-3m,id:mp-773332} |
| RD_896573859788_000 | computation | Reference Data From Materials Project: {formula:Mg3Ag,spaceGroup:P6_3/mmc,id:mp-864952} |
| RD_896577684787_000 | computation | Reference Data From Materials Project: {formula:LaIn3,spaceGroup:Pm-3m,id:mp-20729} |
| RD_896594203206_000 | computation | Reference Data From Materials Project: {formula:MgZrIr2,spaceGroup:Fm-3m,id:mp-864921} |
| RD_896604607370_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:Pcmn,id:mp-4481} |
| RD_896620842108_000 | computation | SZn in AFLOW crystal prototype AB_hR8_160_4a_4a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_896627774633_000 | computation | MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h (Hausmannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_896629836997_000 | computation | Si in AFLOW crystal prototype A_mC164_15_e20f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_896660820536_000 | computation | Reference Data From Materials Project: {formula:NaSr4(BO3)3,spaceGroup:Ia-3d,id:mp-560768} |
| RD_896675745748_000 | computation | Reference Data From Materials Project: {formula:Ta2NbIr,spaceGroup:Fm-3m,id:mp-864640} |
| RD_896676414754_000 | computation | Reference Data From Materials Project: {formula:Dy(SiCu)2,spaceGroup:I4/mmm,id:mp-2917} |
| RD_896684669312_000 | computation | Reference Data From Materials Project: {formula:Li3ScF6,spaceGroup:P-3c1,id:mp-560890} |
| RD_896686551190_000 | computation | Reference Data From Materials Project: {formula:Ba3GeO,spaceGroup:Pbnm,id:mp-17833} |
| RD_896686613749_000 | computation | Reference Data From Materials Project: {formula:Dy14Ti10O41,spaceGroup:Cm,id:mp-675768} |
| RD_896694444597_000 | computation | Reference Data From Materials Project: {formula:SrSn3,spaceGroup:R-3m,id:mp-18063} |
| RD_896694871702_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:P2_1/c,id:mp-762336} |
| RD_896695539931_000 | computation | Reference Data From Materials Project: {formula:Na6Nb8(PO7)5,spaceGroup:R32,id:mp-553959} |
| RD_896696954826_000 | computation | Reference Data From Materials Project: {formula:YAsPt,spaceGroup:P6_3/mmc,id:mp-15695} |
| RD_896700931375_000 | computation | Reference Data From Materials Project: {formula:V4Cr2O13,spaceGroup:P2_1/c,id:mp-851269} |
| RD_896721324523_000 | computation | Reference Data From Materials Project: {formula:CeAlO3,spaceGroup:Pbnm,id:mp-776167} |
| RD_896731082100_000 | computation | Reference Data From Materials Project: {formula:TmPb3,spaceGroup:Pm-3m,id:mp-19820} |
| RD_896732134651_000 | computation | Reference Data From Materials Project: {formula:ZrIr,spaceGroup:Pm-3m,id:mp-11484} |
| RD_896734949503_000 | computation | Reference Data From Materials Project: {formula:Ce3Si2S8Br,spaceGroup:C2/c,id:mp-669378} |
| RD_896747483074_000 | computation | OSi in AFLOW crystal prototype A2B_tP3_123_h_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_896751759705_000 | computation | Reference Data From Materials Project: {formula:LiCl,spaceGroup:Fm-3m,id:mp-22905} |
| RD_896780694136_000 | computation | Reference Data From Materials Project: {formula:Zn(BIr)2,spaceGroup:I4/mmm,id:mp-28786} |
| RD_896781443531_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pn2_1a,id:mp-761562} |
| RD_896798217198_000 | computation | Reference Data From Materials Project: {formula:LiGa(WO4)2,spaceGroup:P2/c,id:mp-19695} |
| RD_896801057448_000 | computation | Reference Data From Materials Project: {formula:ScAl2,spaceGroup:Fd-3m,id:mp-813} |
| RD_896804776719_000 | computation | Reference Data From Materials Project: {formula:Mn2CuH12(NO2)4,spaceGroup:P2_1/m,id:mp-746774} |
| RD_896828981528_000 | computation | Reference Data From Materials Project: {formula:CrBiO4,spaceGroup:P2_1/c,id:mp-773333} |
| RD_896883192226_000 | computation | Reference Data From Materials Project: {formula:In2HgS4,spaceGroup:Fd-3m,id:mp-22356} |
| RD_896888994707_000 | computation | Reference Data From Materials Project: {formula:Y2IrRh,spaceGroup:Fm-3m,id:mp-865603} |
| RD_896904156239_000 | computation | Reference Data From Materials Project: {formula:SrLi2Ta2O7,spaceGroup:I4/mmm,id:mp-6259} |
| RD_896905096102_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:P2_1/c,id:mp-866520} |
| RD_896955812581_000 | computation | Reference Data From Materials Project: {formula:Na6Ti2O7,spaceGroup:P2/c,id:mp-778364} |
| RD_896966146080_000 | computation | Reference Data From Materials Project: {formula:Yb3SnO,spaceGroup:Pm-3m,id:mp-11651} |
| RD_896966484940_000 | computation | Reference Data From Materials Project: {formula:Tm2ZnRu,spaceGroup:Fm-3m,id:mp-865351} |
| RD_896983192164_000 | computation | Reference Data From Materials Project: {formula:Sm2CuO4,spaceGroup:I4/mmm,id:mp-4210} |
| RD_896985563997_000 | computation | Reference Data From Materials Project: {formula:Al(HO)3,spaceGroup:Pbca,id:mp-626605} |
| RD_896986213699_000 | computation | Reference Data From Materials Project: {formula:Hf2N2O,spaceGroup:Cm,id:mp-760052} |
| RD_897004399942_000 | computation | Reference Data From Materials Project: {formula:Mn3V2Co3O16,spaceGroup:Cm,id:mp-770130} |
| RD_897007274450_000 | computation | Reference Data From Materials Project: {formula:Bi5BO10,spaceGroup:P2_1/c,id:mp-769030} |
| RD_897021495040_000 | computation | Reference Data From Materials Project: {formula:YHO2,spaceGroup:P2_1nm,id:mp-754117} |
| RD_897026053037_000 | computation | NiTi in AFLOW crystal prototype AB_mP4_11_e_e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_897036848986_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-780799} |
| RD_897042118243_000 | computation | Reference Data From Materials Project: {formula:Pr2Te4O11,spaceGroup:C2/c,id:mp-2980} |
| RD_897050312260_000 | computation | Reference Data From Materials Project: {formula:BaIF,spaceGroup:P4/nmm,id:mp-22951} |
| RD_897065782862_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu(ClO)2,spaceGroup:I4/mmm,id:mp-23102} |
| RD_897089447962_000 | computation | Reference Data From Materials Project: {formula:Mn2OF2,spaceGroup:P1,id:mp-764411} |
| RD_897165331209_000 | computation | Reference Data From Materials Project: {formula:CsGaS3,spaceGroup:P2_1/c,id:mp-562726} |
| RD_897168121488_000 | computation | Reference Data From Materials Project: {formula:CdCu2O3,spaceGroup:Pmmn,id:mp-754978} |
| RD_897171034312_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_897173747613_000 | computation | Reference Data From Materials Project: {formula:Ba3Tl2Cl2O5,spaceGroup:I4/mmm,id:mp-557692} |
| RD_897175463249_000 | computation | Reference Data From Materials Project: {formula:Er2Zr8O19,spaceGroup:P-4m2,id:mp-675556} |
| RD_897192286114_000 | computation | Reference Data From Materials Project: {formula:DyCd2,spaceGroup:P6/mmm,id:mp-11294} |
| RD_897195513348_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_897197266712_000 | experiment | Experimental data collected from reference material at the University of Minnesota. No source given in reference. |
| RD_897203793586_000 | computation | Reference Data From Materials Project: {formula:Nd2Cu2O5,spaceGroup:C2/c,id:mp-667803} |
| RD_897206478040_000 | computation | NO in AFLOW crystal prototype AB2_cI36_204_e_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_897208235577_000 | computation | Reference Data From Materials Project: {formula:ZrSnPt,spaceGroup:F-43m,id:mp-961713} |
| RD_897211202485_000 | computation | Reference Data From Materials Project: {formula:NdCrO3,spaceGroup:Pm-3m,id:mp-19062} |
| RD_897213338562_000 | computation | Reference Data From Materials Project: {formula:Pr(AlBr4)3,spaceGroup:P3_121,id:mp-567874} |
| RD_897215376640_000 | computation | Reference Data From Materials Project: {formula:Na3(CoO2)4,spaceGroup:Pmnm,id:mp-767821} |
| RD_897220941825_000 | computation | Reference Data From Materials Project: {formula:BaBeGa,spaceGroup:F-43m,id:mp-631517} |
| RD_897222750755_000 | computation | Pd in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_897238184370_000 | computation | Reference Data From Materials Project: {formula:Li2TlAg,spaceGroup:Fm-3m,id:mp-865666} |
| RD_897243029389_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_816678965378_000 and ClusterEnergyAndForces_5atom_Si__TE_816678965378_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_897246336101_000 | computation | Reference Data From Materials Project: {formula:PrCrGe3,spaceGroup:P6_3/mmc,id:mp-13007} |
| RD_897284119746_000 | computation | Reference Data From Materials Project: {formula:V2CoO6,spaceGroup:C2/c,id:mp-773310} |
| RD_897332630527_000 | computation | Reference Data From Materials Project: {formula:PuI2,spaceGroup:P4_2/mnm,id:mp-867500} |
| RD_897358119079_000 | computation | Reference Data From Materials Project: {formula:Sr3GaO4F,spaceGroup:I4/mcm,id:mp-6509} |
| RD_897360189124_000 | computation | Reference Data From Materials Project: {formula:AlCo,spaceGroup:Pm-3m,id:mp-284} |
| RD_897362408180_000 | computation | Reference Data From Materials Project: {formula:K2PdO2,spaceGroup:Immm,id:mp-540584} |
| RD_897390105356_000 | computation | Reference Data From Materials Project: {formula:K2Na2IrO4,spaceGroup:P2_1/c,id:mp-559878} |
| RD_897396027205_000 | computation | OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_897397081865_000 | computation | Reference Data From Materials Project: {formula:Mn15(Br3O10)2,spaceGroup:Fm-3m,id:mp-505018} |
| RD_897415808028_000 | computation | Reference Data From Materials Project: {formula:SrMg2N2,spaceGroup:P-3m1,id:mp-10550} |
| RD_897427433156_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P2_1/c,id:mp-759823} |
| RD_897452030747_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_842964916881_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_842964916881_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_897457627072_000 | computation | Reference Data From Materials Project: {formula:Na8NbO6,spaceGroup:P6_3cm,id:mp-849285} |
| RD_897460216412_000 | computation | Reference Data From Materials Project: {formula:LiNb5O8,spaceGroup:P2_1/c,id:mp-772212} |
| RD_897461280433_000 | computation | Reference Data From Materials Project: {formula:Cr2CuO4,spaceGroup:Fd-3m,id:mp-504573} |
| RD_897475696946_000 | computation | Reference Data From Materials Project: {formula:Ar,spaceGroup:P6_3/mmc,id:mp-568145} |
| RD_897518831275_000 | computation | Reference Data From Materials Project: {formula:Fe3Ni2Sb(PO4)6,spaceGroup:R3,id:mp-776916} |
| RD_897532567783_000 | computation | Reference Data From Materials Project: {formula:TbCaF6,spaceGroup:P4_2/m,id:mp-20154} |
| RD_897540326536_000 | computation | Reference Data From Materials Project: {formula:Hg3AsSe4I,spaceGroup:P6_3mc,id:mp-570084} |
| RD_897545372967_000 | computation | Reference Data From Materials Project: {formula:YbSnPd,spaceGroup:P-62m,id:mp-4106} |
| RD_897546530183_000 | computation | Reference Data From Materials Project: {formula:V3Ga,spaceGroup:Pm-3n,id:mp-22568} |
| RD_897565490183_000 | computation | Reference Data From Materials Project: {formula:MgCO3,spaceGroup:R-3c,id:mp-5348} |
| RD_897569795942_000 | computation | Reference Data From Materials Project: {formula:Hg2GeSe4,spaceGroup:I-4,id:mp-3167} |
| RD_897570617976_000 | computation | Reference Data From Materials Project: {formula:Ba6Li2Ti7(Sb3O14)3,spaceGroup:Cm,id:mp-772829} |
| RD_897613532935_000 | computation | Reference Data From Materials Project: {formula:MoSe2Cl4O,spaceGroup:P2_1/c,id:mp-683684} |
| RD_897615806962_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P3_221,id:mp-549166} |
| RD_897622034154_000 | computation | Reference Data From Materials Project: {formula:Nd2CuIr,spaceGroup:Fm-3m,id:mp-864805} |
| RD_897626834295_000 | computation | Reference Data From Materials Project: {formula:RbCr2FeO8,spaceGroup:Pmcn,id:mp-540776} |
| RD_897627373777_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3F11,spaceGroup:Pm,id:mp-760786} |
| RD_897648206269_000 | computation | Reference Data From Materials Project: {formula:Ba(TlHg)2,spaceGroup:P4_2/mnm,id:mp-3392} |
| RD_897650946225_000 | computation | Reference Data From Materials Project: {formula:SrCuSb,spaceGroup:P6_3/mmc,id:mp-10749} |
| RD_897678180411_000 | computation | Reference Data From Materials Project: {formula:KInS2,spaceGroup:C2/c,id:mp-505412} |
| RD_897689559633_000 | computation | Reference Data From Materials Project: {formula:Li4MnV2WO12,spaceGroup:P1,id:mp-773239} |
| RD_897689843987_000 | computation | Reference Data From Materials Project: {formula:Sr5B3ClO9,spaceGroup:C222_1,id:mp-555203} |
| RD_897704008713_000 | computation | Reference Data From Materials Project: {formula:Li2FePO5,spaceGroup:P2_1/c,id:mp-868383} |
| RD_897714795524_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Fd-3m,id:mp-16220} |
| RD_897738407951_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:Pnma,id:mp-765367} |
| RD_897739827543_000 | computation | Reference Data From Materials Project: {formula:CaCu3(GeO3)4,spaceGroup:Im3,id:mp-17599} |
| RD_897742958114_000 | computation | Reference Data From Materials Project: {formula:BaRuO3,spaceGroup:P6_3/mmc,id:mp-3598} |
| RD_897750723186_000 | computation | Reference Data From Materials Project: {formula:Tm(MnGe)6,spaceGroup:P6/mmm,id:mp-5641} |
| RD_897768008736_000 | computation | Reference Data From Materials Project: {formula:Hf5Sn4,spaceGroup:P6_3/mcm,id:mp-510691} |
| RD_897775593861_000 | computation | Reference Data From Materials Project: {formula:Tb3Mn3Ga2Si,spaceGroup:P-62m,id:mp-22582} |
| RD_897790736794_000 | computation | Reference Data From Materials Project: {formula:FeCN2,spaceGroup:P6_3/mmc,id:mp-567933} |
| RD_897807886676_000 | computation | Reference Data From Materials Project: {formula:Nd(CrSi)2,spaceGroup:I4/mmm,id:mp-570399} |
| RD_897810658028_000 | computation | Reference Data From Materials Project: {formula:H6C(N3O2)2,spaceGroup:P-1,id:mp-707543} |
| RD_897814655358_000 | computation | Reference Data From Materials Project: {formula:Ta3Au,spaceGroup:Pm-3n,id:mp-569249} |
| RD_897817354953_000 | computation | OV in AFLOW crystal prototype A5B2_oP14_31_a2b_b (metal-oxide; O5V2, ICSD #41030). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_897851032990_000 | computation | Sn 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': 2} |
| RD_897876640284_000 | computation | Reference Data From Materials Project: {formula:Gd(AlGe)2,spaceGroup:P-3m1,id:mp-754689} |
| RD_897882886450_000 | computation | Reference Data From Materials Project: {formula:Li4CO4,spaceGroup:P-43m,id:mp-546202} |
| RD_897898799531_000 | computation | Reference Data From Materials Project: {formula:Li4CrO5,spaceGroup:C2/c,id:mp-770688} |
| RD_897906591819_000 | computation | Reference Data From Materials Project: {formula:Sr(NiAs)2,spaceGroup:I4/mmm,id:mp-4316} |
| RD_897947527811_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:C2/c,id:mp-690012} |
| RD_897968576772_000 | computation | Reference Data From Materials Project: {formula:Li2P2H2O7,spaceGroup:R-3m,id:mp-733849} |
| RD_897973573230_000 | computation | GaN in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_897984531149_000 | computation | Reference Data From Materials Project: {formula:Lu2Fe14C,spaceGroup:P4_2/mnm,id:mp-567900} |
| RD_898013326591_000 | computation | Reference Data From Materials Project: {formula:YbGa,spaceGroup:P4/mmm,id:mp-396} |
| RD_898019716573_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P1,id:mp-850259} |
| RD_898024960255_000 | computation | Reference Data From Materials Project: {formula:Sm6Fe6As6O5F,spaceGroup:P2_1/m,id:mp-697821} |
| RD_898053781921_000 | computation | Reference Data From Materials Project: {formula:Mn3VO8,spaceGroup:P6_3mc,id:mp-771584} |
| RD_898053866322_000 | computation | Reference Data From Materials Project: {formula:Ba(AlSi)2,spaceGroup:Pmnb,id:mp-5506} |
| RD_898060293095_000 | computation | Reference Data From Materials Project: {formula:Li(CoO2)2,spaceGroup:P6_3mc,id:mp-771481} |
| RD_898067139817_000 | computation | Reference Data From Materials Project: {formula:Ti3Co2P6WO24,spaceGroup:R3,id:mp-868490} |
| RD_898074519372_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_898089397877_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2Mn3O10,spaceGroup:P-1,id:mp-762811} |
| RD_898107699911_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:P6_3mc,id:mp-776911} |
| RD_898112441099_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4WO8,spaceGroup:C2/m,id:mp-774112} |
| RD_898157734045_000 | computation | Reference Data From Materials Project: {formula:Li2TiNi2O5,spaceGroup:C2,id:mp-770852} |
| RD_898176472377_000 | computation | Reference Data From Materials Project: {formula:Na5AsO5,spaceGroup:Pcmb,id:mp-17816} |
| RD_898185256199_000 | computation | Reference Data From Materials Project: {formula:SmCrGe3,spaceGroup:P6_3/mmc,id:mp-13009} |
| RD_898215353805_000 | computation | Reference Data From Materials Project: {formula:NaMn2V3(PbO6)2,spaceGroup:I4_1/acd,id:mp-706292} |
| RD_898222341153_000 | computation | Reference Data From Materials Project: {formula:ScIr3C,spaceGroup:Pm-3m,id:mp-624739} |
| RD_898225583800_000 | computation | Reference Data From Materials Project: {formula:CsLi2I3,spaceGroup:P-4m2,id:mp-569055} |
| RD_898239660162_000 | computation | Reference Data From Materials Project: {formula:NaCu(PO3)3,spaceGroup:P2_12_12_1,id:mp-761042} |
| RD_898281863737_000 | computation | Reference Data From Materials Project: {formula:Al2NiO4,spaceGroup:Imcm,id:mp-37614} |
| RD_898290736251_000 | computation | Reference Data From Materials Project: {formula:Ca5BC4Cl3,spaceGroup:Cmcm,id:mp-781865} |
| RD_898308020208_000 | computation | Reference Data From Materials Project: {formula:Gd(PO3)3,spaceGroup:C222_1,id:mp-559288} |
| RD_898314494314_000 | computation | Reference Data From Materials Project: {formula:TbRh5,spaceGroup:P6/mmm,id:mp-11562} |
| RD_898343891332_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_898356931089_000 | computation | Reference Data From Materials Project: {formula:AcMgHg2,spaceGroup:Fm-3m,id:mp-866225} |
| RD_898357407785_000 | computation | Reference Data From Materials Project: {formula:Ca3BCNCl2,spaceGroup:Pmcn,id:mp-649453} |
| RD_898358032131_000 | computation | Reference Data From Materials Project: {formula:Ag2Hg3,spaceGroup:P1,id:mp-770023} |
| RD_898364499654_000 | computation | Reference Data From Materials Project: {formula:Cr3PdN,spaceGroup:Pm-3m,id:mp-10373} |
| RD_898365464169_000 | computation | Reference Data From Materials Project: {formula:K3ErSi2O7,spaceGroup:P6_3/mcm,id:mp-16597} |
| RD_898371568526_000 | computation | Reference Data From Materials Project: {formula:Li4V4(OF3)3,spaceGroup:P1,id:mp-765901} |
| RD_898413551559_000 | computation | Reference Data From Materials Project: {formula:LiNi(PS3)2,spaceGroup:C2,id:mp-557500} |
| RD_898456884703_000 | computation | B in AFLOW crystal prototype A_hR12_166_2h (alpha-Boron). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_898512519041_000 | computation | Reference Data From Materials Project: {formula:Mg3P2(H22O15)2,spaceGroup:P-1,id:mp-698183} |
| RD_898516964666_000 | computation | Reference Data From Materials Project: {formula:PuFe2,spaceGroup:Fd-3m,id:mp-2570} |
| RD_898527789669_000 | computation | Reference Data From Materials Project: {formula:KZn4(SbO4)3,spaceGroup:R3,id:mp-863678} |
| RD_898553908629_000 | computation | Reference Data From Materials Project: {formula:ZnCdC4(SN)4,spaceGroup:I-4,id:mp-541931} |
| RD_898557022170_000 | computation | Reference Data From Materials Project: {formula:Lu4Ge6Rh7,spaceGroup:Im-3m,id:mp-18222} |
| RD_898560113138_000 | computation | Fe in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_898560691495_000 | computation | Reference Data From Materials Project: {formula:LiMn2PO6,spaceGroup:Pnma,id:mp-849949} |
| RD_898596850428_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)4,spaceGroup:P-1,id:mp-31998} |
| RD_898605005495_000 | computation | Reference Data From Materials Project: {formula:Bi6B10O21,spaceGroup:P-1,id:mp-768871} |
| RD_898605626830_000 | computation | Reference Data From Materials Project: {formula:YAlAg2,spaceGroup:Fm-3m,id:mp-865504} |
| RD_898626533028_000 | computation | Reference Data From Materials Project: {formula:Ba3Cr2WO9,spaceGroup:P6_3/mmc,id:mp-559226} |
| RD_898647500729_000 | computation | Reference Data From Materials Project: {formula:Rb4PbO4,spaceGroup:P2_1/c,id:mp-779104} |
| RD_898671025345_000 | computation | Reference Data From Materials Project: {formula:ZnSiO3,spaceGroup:Pcab,id:mp-619034} |
| RD_898673897561_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_887881438194_000 and ClusterEnergyAndForces_5atom_Si__TE_887881438194_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_898681046032_000 | computation | Reference Data From Materials Project: {formula:RbBe3ZnF9,spaceGroup:P-6c2,id:mp-17229} |
| RD_898693081864_000 | computation | Reference Data From Materials Project: {formula:U2Ga8Ru,spaceGroup:P4/mmm,id:mp-21493} |
| RD_898710151787_000 | computation | Reference Data From Materials Project: {formula:ScMn2O5,spaceGroup:Pbam,id:mp-773517} |
| RD_898710761515_000 | computation | Reference Data From Materials Project: {formula:Ni9S10,spaceGroup:P-1,id:mp-767469} |
| RD_898735822963_000 | computation | Reference Data From Materials Project: {formula:BaO,spaceGroup:Fm-3m,id:mp-1342} |
| RD_898755002881_000 | computation | Reference Data From Materials Project: {formula:LuBO3,spaceGroup:Cmcm,id:mp-760461} |
| RD_898761350583_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2(PO4)3,spaceGroup:P2_1/c,id:mp-764416} |
| RD_898771329606_000 | computation | Reference Data From Materials Project: {formula:NaLaAu2,spaceGroup:Fm-3m,id:mp-865098} |
| RD_898775834225_000 | computation | Reference Data From Materials Project: {formula:ErHg3,spaceGroup:P6_3/mmc,id:mp-866102} |
| RD_898790869139_000 | computation | Reference Data From Materials Project: {formula:YbCsP2O7,spaceGroup:P2_1/c,id:mp-18423} |
| RD_898798764867_000 | computation | Reference Data From Materials Project: {formula:AgPF6,spaceGroup:Fm-3m,id:mp-34418} |
| RD_898799761132_000 | computation | Reference Data From Materials Project: {formula:NaCa2Tl,spaceGroup:Fm-3m,id:mp-865051} |
| RD_898817343859_000 | computation | Reference Data From Materials Project: {formula:LuZnPd2,spaceGroup:Fm-3m,id:mp-865563} |
| RD_898843660748_000 | computation | Reference Data From Materials Project: {formula:NpSnRh2,spaceGroup:Fm-3m,id:mp-864834} |
| RD_898846732404_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_652022223756_000 and ClusterEnergyAndForces_4atom_Si__TE_652022223756_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_898906450762_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2Ni5O12,spaceGroup:C2,id:mp-771502} |
| RD_898923505120_000 | computation | Reference Data From Materials Project: {formula:SnAu,spaceGroup:P6_3/mmc,id:mp-1775} |
| RD_898929120860_000 | computation | Reference Data From Materials Project: {formula:MoS2Cl3,spaceGroup:P2_1/c,id:mp-27866} |
| RD_898929231877_000 | computation | Reference Data From Materials Project: {formula:Ba2CoReO6,spaceGroup:Fm-3m,id:mp-558955} |
| RD_898929542684_000 | computation | Reference Data From Materials Project: {formula:HoAu4,spaceGroup:I4/m,id:mp-30387} |
| RD_898948178777_000 | computation | Reference Data From Materials Project: {formula:Mn4P4O13,spaceGroup:P-1,id:mp-697863} |
| RD_898951765504_000 | computation | Reference Data From Materials Project: {formula:LiMo(PO3)4,spaceGroup:Pbcn,id:mp-32097} |
| RD_898970821406_000 | computation | Reference Data From Materials Project: {formula:GdTiGe,spaceGroup:P4/nmm,id:mp-20869} |
| RD_898990072978_000 | computation | Reference Data From Materials Project: {formula:NaLi2MnPCO7,spaceGroup:P-1,id:mp-771441} |
| RD_899011364590_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3NiO8,spaceGroup:P6_3mc,id:mp-775519} |
| RD_899013244348_000 | computation | Reference Data From Materials Project: {formula:Eu(FeP3)4,spaceGroup:Im3,id:mp-20856} |
| RD_899029907077_000 | computation | Reference Data From Materials Project: {formula:Cs2As3,spaceGroup:Fmmm,id:mp-15557} |
| RD_899031575131_000 | computation | Reference Data From Materials Project: {formula:Rb4Hg5Te13,spaceGroup:Pmnb,id:mp-29827} |
| RD_899058432357_000 | computation | Reference Data From Materials Project: {formula:HgPd3,spaceGroup:Pm-3m,id:mp-863720} |
| RD_899063843577_000 | computation | Reference Data From Materials Project: {formula:Ba2Mg3Si4,spaceGroup:C2/m,id:mp-29564} |
| RD_899114349392_000 | computation | Reference Data From Materials Project: {formula:ErGeIr,spaceGroup:Pmnb,id:mp-21153} |
| RD_899117273526_000 | computation | Reference Data From Materials Project: {formula:CsLiMoO4,spaceGroup:F-43m,id:mp-561689} |
| RD_899125166405_000 | computation | Reference Data From Materials Project: {formula:Na5MnO4,spaceGroup:P2_1nm,id:mp-32013} |
| RD_899125670645_000 | computation | Reference Data From Materials Project: {formula:MnNiO2,spaceGroup:P4/mmm,id:mp-765756} |
| RD_899140606710_000 | computation | Reference Data From Materials Project: {formula:LiBi(PO3)4,spaceGroup:C2/c,id:mp-758966} |
| RD_899144005776_000 | computation | Reference Data From Materials Project: {formula:NpTe,spaceGroup:Fm-3m,id:mp-807} |
| RD_899158823877_000 | computation | Reference Data From Materials Project: {formula:BiSeClO3,spaceGroup:P2_12_12_1,id:mp-556378} |
| RD_899180232158_000 | computation | Reference Data From Materials Project: {formula:LiCoS2,spaceGroup:R3m,id:mp-757100} |
| RD_899190793384_000 | computation | Reference Data From Materials Project: {formula:La6S4BrN3,spaceGroup:Pmnb,id:mp-559994} |
| RD_899193850632_000 | computation | Reference Data From Materials Project: {formula:Tb(MnGe)6,spaceGroup:P6/mmm,id:mp-22012} |
| RD_899229377349_000 | computation | Reference Data From Materials Project: {formula:YbSbPd2,spaceGroup:Fm-3m,id:mp-865996} |
| RD_899239234377_000 | computation | Reference Data From Materials Project: {formula:AgBiI4,spaceGroup:Imma,id:mp-35909} |
| RD_899262087190_000 | computation | Reference Data From Materials Project: {formula:LiMnP3H8O13,spaceGroup:P-1,id:mp-782660} |
| RD_899272472514_000 | computation | Reference Data From Materials Project: {formula:Fe3(OF2)2,spaceGroup:P2_1,id:mp-850361} |
| RD_899275376292_000 | computation | SZn in AFLOW crystal prototype AB_hP56_156_10a9b9c_10a9b9c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_899289357870_000 | computation | Reference Data From Materials Project: {formula:Ba2La3Si3O12F,spaceGroup:P1,id:mp-686674} |
| RD_899291546857_000 | computation | Reference Data From Materials Project: {formula:LiSbO3,spaceGroup:Pnnb,id:mp-4995} |
| RD_899319862970_000 | computation | Reference Data From Materials Project: {formula:Cr4OF11,spaceGroup:P1,id:mp-779363} |
| RD_899322317273_000 | computation | Reference Data From Materials Project: {formula:HoCu5,spaceGroup:F-43m,id:mp-580364} |
| RD_899341645644_000 | computation | Reference Data From Materials Project: {formula:LiCaCrF6,spaceGroup:P-31c,id:mp-565468} |
| RD_899356434755_000 | computation | Reference Data From Materials Project: {formula:HoMnO3,spaceGroup:P6_3cm,id:mp-19056} |
| RD_899357195736_000 | computation | Reference Data From Materials Project: {formula:Na2AsH15O11,spaceGroup:P2_1/c,id:mp-24367} |
| RD_899378238138_000 | computation | Reference Data From Materials Project: {formula:Li2VP2HO8,spaceGroup:P2_1,id:mp-780754} |
| RD_899391985472_000 | computation | Reference Data From Materials Project: {formula:TlCoO3,spaceGroup:R-3,id:mp-770150} |
| RD_899399296485_000 | computation | Reference Data From Materials Project: {formula:Co3TeO8,spaceGroup:P6_3mc,id:mp-868360} |
| RD_899403577081_000 | computation | Reference Data From Materials Project: {formula:TaAlRu2,spaceGroup:Fm-3m,id:mp-862446} |
| RD_899422341128_000 | computation | Reference Data From Materials Project: {formula:BaAl4,spaceGroup:I4/mmm,id:mp-1903} |
| RD_899424808256_000 | computation | Reference Data From Materials Project: {formula:K2P2O5F2,spaceGroup:C2/c,id:mp-558480} |
| RD_899433439198_000 | computation | Reference Data From Materials Project: {formula:Ba3Ga2(Ge2O7)2,spaceGroup:P321,id:mp-554139} |
| RD_899442452352_000 | computation | Reference Data From Materials Project: {formula:Cs3H5Pd,spaceGroup:P4/mbm,id:mp-643006} |
| RD_899451677236_000 | computation | Reference Data From Materials Project: {formula:YbMnGe,spaceGroup:P-62m,id:mp-21062} |
| RD_899471330980_000 | computation | Reference Data From Materials Project: {formula:Li5Mn2P2(CO7)2,spaceGroup:Pm,id:mp-770021} |
| RD_899479623281_000 | computation | Reference Data From Materials Project: {formula:YAl3,spaceGroup:P6_3/mmc,id:mp-865527} |
| RD_899513957826_000 | computation | Reference Data From Materials Project: {formula:TbAgTe2,spaceGroup:P-42_1m,id:mp-3551} |
| RD_899529176852_000 | computation | Reference Data From Materials Project: {formula:Li4V2Cr3Ni3O16,spaceGroup:Cm,id:mp-769730} |
| RD_899530026308_000 | computation | Reference Data From Materials Project: {formula:Rb2PtI6,spaceGroup:Fm-3m,id:mp-28110} |
| RD_899568889092_000 | computation | Reference Data From Materials Project: {formula:Sr7Nb6O21,spaceGroup:R-3,id:mp-541049} |
| RD_899569031259_000 | computation | Reference Data From Materials Project: {formula:SnH10Cl4O5,spaceGroup:C2/c,id:mp-766259} |
| RD_899595297148_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_899597811171_000 | computation | Reference Data From Materials Project: {formula:Li3ZrNb(TeO6)2,spaceGroup:P1,id:mp-754249} |
| RD_899610725395_000 | computation | Reference Data From Materials Project: {formula:Ti13Si31Ni40,spaceGroup:P6/mmm,id:mp-867049} |
| RD_899616789916_000 | computation | HgSe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_899634118517_000 | computation | Reference Data From Materials Project: {formula:RbMgF3,spaceGroup:P6_3/mmc,id:mp-541813} |
| RD_899652903554_000 | computation | Reference Data From Materials Project: {formula:Rb2Si3SnO9,spaceGroup:P6_3/m,id:mp-17382} |
| RD_899682091180_000 | computation | Reference Data From Materials Project: {formula:Ca2SiB5O14,spaceGroup:P2_1/c,id:mp-867937} |
| RD_899690886589_000 | computation | Reference Data From Materials Project: {formula:LiFe(SiO3)2,spaceGroup:I4_1/a,id:mp-761594} |
| RD_899700841803_000 | computation | Reference Data From Materials Project: {formula:Mg8BRh4,spaceGroup:Fd-3m,id:mp-568621} |
| RD_899702057460_000 | computation | Reference Data From Materials Project: {formula:LiCu5(PO4)2,spaceGroup:P1,id:mp-779641} |
| RD_899758443560_000 | computation | Reference Data From Materials Project: {formula:Fe(SiP)4,spaceGroup:P1,id:mp-9198} |
| RD_899765705633_000 | computation | Reference Data From Materials Project: {formula:Li2Cr2(PO4)3,spaceGroup:C2/c,id:mp-777909} |
| RD_899769056269_000 | computation | Reference Data From Materials Project: {formula:NaLi5Mn2P2(CO7)2,spaceGroup:P1,id:mp-773687} |
| RD_899778317606_000 | computation | Reference Data From Materials Project: {formula:Li2US3,spaceGroup:C2/m,id:mp-15885} |
| RD_899785431487_000 | computation | Reference Data From Materials Project: {formula:Cs3Sb2N3(O3F2)3,spaceGroup:C2/c,id:mp-622000} |
| RD_899797111403_000 | computation | Reference Data From Materials Project: {formula:LiMnP2O7,spaceGroup:P2_1/c,id:mp-540221} |
| RD_899800471602_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:P4_2,id:mp-707104} |
| RD_899823375601_000 | computation | Reference Data From Materials Project: {formula:Ba2SmNbO6,spaceGroup:Fm-3m,id:mp-22184} |
| RD_899823745322_000 | computation | Reference Data From Materials Project: {formula:K2MgH8(SO6)2,spaceGroup:C2/c,id:mp-699266} |
| RD_899833737787_000 | computation | Reference Data From Materials Project: {formula:Sr2Tl2O5,spaceGroup:P2_1/c,id:mp-757407} |
| RD_899842458954_000 | computation | Reference Data From Materials Project: {formula:Al12W,spaceGroup:Im3,id:mp-11227} |
| RD_899845700859_000 | computation | Reference Data From Materials Project: {formula:AsClF8,spaceGroup:C2/c,id:mp-27926} |
| RD_899872368687_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:C2,id:mp-625619} |
| RD_899878513179_000 | computation | Reference Data From Materials Project: {formula:Tm6CoBi2,spaceGroup:P-62m,id:mp-569871} |
| RD_899885721724_000 | computation | Reference Data From Materials Project: {formula:AlPdO3,spaceGroup:C2/c,id:mp-776116} |
| RD_899888581818_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3NbO8,spaceGroup:P4_332,id:mp-775745} |
| RD_899896628708_000 | computation | Reference Data From Materials Project: {formula:Sn3As4,spaceGroup:P-43m,id:mp-570377} |
| RD_899903554116_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(O4F)2,spaceGroup:P1,id:mp-777436} |
| RD_899909460893_000 | computation | Reference Data From Materials Project: {formula:H5IO6,spaceGroup:Pc,id:mp-625256} |
| RD_899929740631_000 | computation | Reference Data From Materials Project: {formula:Ce2Al2Co15,spaceGroup:R-3m,id:mp-16484} |
| RD_899942323970_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3(BO3)3,spaceGroup:P1,id:mp-850980} |
| RD_899956505165_000 | computation | Li 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_899985594584_000 | computation | Reference Data From Materials Project: {formula:Y6FeSb2,spaceGroup:P-62m,id:mp-11202} |
| RD_899994089778_000 | computation | Reference Data From Materials Project: {formula:TiBeIr2,spaceGroup:Fm-3m,id:mp-866154} |
| RD_900099990168_000 | computation | Reference Data From Materials Project: {formula:BaSm4Si3SeO12,spaceGroup:P6_3,id:mp-39866} |
| RD_900114826698_000 | computation | Reference Data From Materials Project: {formula:Na2Li4Ti3Al(PO4)6,spaceGroup:P1,id:mp-769069} |
| RD_900130661998_000 | computation | Reference Data From Materials Project: {formula:MoC3S2Cl7O,spaceGroup:Pc,id:mp-566582} |
| RD_900155838082_000 | computation | Reference Data From Materials Project: {formula:EuSe,spaceGroup:Fm-3m,id:mp-21009} |
| RD_900194543717_000 | computation | Reference Data From Materials Project: {formula:GaIr,spaceGroup:Pm-3m,id:mp-11388} |
| RD_900208453230_000 | computation | Reference Data From Materials Project: {formula:EuBrO,spaceGroup:P4/nmm,id:mp-504727} |
| RD_900227303074_000 | computation | Reference Data From Materials Project: {formula:CrSe,spaceGroup:P6_3/mmc,id:mp-2189} |
| RD_900232269235_000 | computation | Reference Data From Materials Project: {formula:Cs2NaYBr6,spaceGroup:Fm-3m,id:mp-571467} |
| RD_900234646463_000 | computation | Reference Data From Materials Project: {formula:Li3V2(CO3)4,spaceGroup:P1,id:mp-767179} |
| RD_900241778802_000 | computation | Reference Data From Materials Project: {formula:LiP3(WO6)2,spaceGroup:Pbcm,id:mp-763603} |
| RD_900272728482_000 | computation | Reference Data From Materials Project: {formula:KWNClF5,spaceGroup:P2_1/c,id:mp-566462} |
| RD_900296706699_000 | computation | Reference Data From Materials Project: {formula:Ga2Mo(SeO5)2,spaceGroup:Pmnb,id:mp-565314} |
| RD_900299242041_000 | computation | Reference Data From Materials Project: {formula:Ba2CdReO6,spaceGroup:Fm-3m,id:mp-551702} |
| RD_900308379796_000 | computation | Reference Data From Materials Project: {formula:LiTmO2,spaceGroup:R-3m,id:mp-777047} |
| RD_900308650007_000 | computation | Reference Data From Materials Project: {formula:GdAs,spaceGroup:Fm-3m,id:mp-510374} |
| RD_900328266221_000 | computation | Reference Data From Materials Project: {formula:LiFe2(ClO)2,spaceGroup:P2/c,id:mp-778496} |
| RD_900335174243_000 | computation | Reference Data From Materials Project: {formula:MgAl2O4,spaceGroup:Cm,id:mp-531340} |
| RD_900348067594_000 | computation | Reference Data From Materials Project: {formula:ZrSnTe,spaceGroup:P4/nmm,id:mp-9289} |
| RD_900352018920_000 | computation | Reference Data From Materials Project: {formula:CaSnS3,spaceGroup:C2,id:mp-867047} |
| RD_900358592974_000 | computation | Reference Data From Materials Project: {formula:GaPt3,spaceGroup:Pm-3m,id:mp-11407} |
| RD_900361910445_000 | computation | Reference Data From Materials Project: {formula:Cs2V(PO4)2,spaceGroup:Pmcn,id:mp-560134} |
| RD_900392897172_000 | computation | Reference Data From Materials Project: {formula:MnV2Cr,spaceGroup:Fm-3m,id:mp-864953} |
| RD_900418414635_000 | computation | Reference Data From Materials Project: {formula:LiMgSnAu,spaceGroup:F-43m,id:mp-7554} |
| RD_900427593096_000 | computation | Reference Data From Materials Project: {formula:SmTiClO3,spaceGroup:C2/m,id:mp-555184} |
| RD_900447251512_000 | computation | Reference Data From Materials Project: {formula:KScH4(C2O5)2,spaceGroup:P6_222,id:mp-554515} |
| RD_900454015111_000 | computation | Reference Data From Materials Project: {formula:Li3BePCO7,spaceGroup:P2_1,id:mp-771341} |
| RD_900474854854_000 | computation | Reference Data From Materials Project: {formula:Li4FeNi5O12,spaceGroup:C2,id:mp-771577} |
| RD_900485964327_000 | computation | Reference Data From Materials Project: {formula:Ba2Y5F19,spaceGroup:P2_1,id:mp-778072} |
| RD_900579083457_000 | computation | Reference Data From Materials Project: {formula:Li10Cr3Co2Ni3O16,spaceGroup:P1,id:mp-778771} |
| RD_900591067957_000 | computation | Reference Data From Materials Project: {formula:TaRu3C,spaceGroup:Pm-3m,id:mp-22087} |
| RD_900597744535_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:P31c,id:mp-603694} |
| RD_900607524617_000 | computation | Reference Data From Materials Project: {formula:PrGeBO5,spaceGroup:P3_1,id:mp-10080} |
| RD_900611830132_000 | computation | Reference Data From Materials Project: {formula:TiVO4,spaceGroup:I-4m2,id:mp-780818} |
| RD_900647297369_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_900653333820_000 | computation | Reference Data From Materials Project: {formula:Li2AlCr2SbO8,spaceGroup:P1,id:mp-775170} |
| RD_900686186752_000 | computation | Reference Data From Materials Project: {formula:LiV3(P3O10)2,spaceGroup:C222_1,id:mp-32437} |
| RD_900691456525_000 | computation | Reference Data From Materials Project: {formula:Pr13Zn58,spaceGroup:P6_3/mmc,id:mp-571501} |
| RD_900708473743_000 | computation | AlN 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_900712355245_000 | computation | Reference Data From Materials Project: {formula:HfSn,spaceGroup:P2_13,id:mp-21328} |
| RD_900722546778_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:Pc,id:mp-767074} |
| RD_900740582697_000 | computation | Reference Data From Materials Project: {formula:YbRbO2,spaceGroup:R-3m,id:mp-7479} |
| RD_900745345611_000 | computation | Reference Data From Materials Project: {formula:SmPd3,spaceGroup:Pm-3m,id:mp-357} |
| RD_900746397441_000 | computation | Reference Data From Materials Project: {formula:PBr2N,spaceGroup:P-1,id:mp-652220} |
| RD_900768986101_000 | computation | Reference Data From Materials Project: {formula:ThO2,spaceGroup:Fm-3m,id:mp-643} |
| RD_900781815511_000 | computation | Reference Data From Materials Project: {formula:MnAsH2O5,spaceGroup:C2/c,id:mp-25557} |
| RD_900792535202_000 | computation | Reference Data From Materials Project: {formula:Cs4P2PdSe8,spaceGroup:P2_1/c,id:mp-866688} |
| RD_900803670950_000 | computation | Reference Data From Materials Project: {formula:KB6P(H2O7)2,spaceGroup:P4/ncc,id:mp-758840} |
| RD_900807915129_000 | computation | AsGa 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_900831447355_000 | computation | Reference Data From Materials Project: {formula:MnSbPt,spaceGroup:F-43m,id:mp-5676} |
| RD_900859995508_000 | computation | Reference Data From Materials Project: {formula:PCl3O,spaceGroup:Pbn2_1,id:mp-27277} |
| RD_900860188016_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_712084699752_000 and ClusterEnergyAndForces_6atom_Si__TE_712084699752_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_900866869790_000 | computation | Reference Data From Materials Project: {formula:Hg,spaceGroup:Fm-3m,id:mp-753304} |
| RD_900876120756_000 | computation | Reference Data From Materials Project: {formula:Nd3S2Cl5,spaceGroup:P2_1/c,id:mp-556023} |
| RD_900878733442_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_302669196064_000 and ClusterEnergyAndForces_5atom_Si__TE_302669196064_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_900915314072_000 | computation | Reference Data From Materials Project: {formula:Na3Al2P2O8F3,spaceGroup:Pm,id:mp-676467} |
| RD_900932190267_000 | computation | Reference Data From Materials Project: {formula:Sr(InAu)3,spaceGroup:Pmmn,id:mp-581716} |
| RD_900956676842_000 | computation | Reference Data From Materials Project: {formula:CeMgPt,spaceGroup:P-62m,id:mp-19934} |
| RD_900958279455_000 | computation | CuN in AFLOW crystal prototype A3B_tP8_123_egh_ab (metal-nitride; Cu3N1, ICSD #180237). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_900973998783_000 | computation | Reference Data From Materials Project: {formula:Li3FeSi2O7,spaceGroup:Pbnm,id:mp-762570} |
| RD_900983768829_000 | computation | Reference Data From Materials Project: {formula:LiDyTl2,spaceGroup:Fm-3m,id:mp-867108} |
| RD_900989437653_000 | computation | Reference Data From Materials Project: {formula:TiBe2,spaceGroup:Fd-3m,id:mp-2749} |
| RD_900995232020_000 | computation | Reference Data From Materials Project: {formula:Gd3ReO7,spaceGroup:Cmcm,id:mp-31101} |
| RD_900996118144_000 | computation | Reference Data From Materials Project: {formula:WN,spaceGroup:P-6m2,id:mp-991} |
| RD_900996173321_000 | computation | Reference Data From Materials Project: {formula:ErAl3,spaceGroup:Pm-3m,id:mp-2134} |
| RD_901010496900_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(PO4)3,spaceGroup:C2,id:mp-758362} |
| RD_901013677729_000 | computation | Reference Data From Materials Project: {formula:HfP,spaceGroup:P6_3/mmc,id:mp-9953} |
| RD_901017972375_000 | computation | Reference Data From Materials Project: {formula:TiMn(PO4)2,spaceGroup:R3,id:mp-773171} |
| RD_901032018452_000 | computation | Reference Data From Materials Project: {formula:La2C2N4O,spaceGroup:C2/c,id:mp-560490} |
| RD_901040166826_000 | computation | Reference Data From Materials Project: {formula:ScPRu,spaceGroup:P-62m,id:mp-16305} |
| RD_901041026497_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Pressure assumed to be standard; |
| RD_901082326878_000 | computation | Reference Data From Materials Project: {formula:K2MnF6,spaceGroup:Fm-3m,id:mp-557397} |
| RD_901083821876_000 | computation | Reference Data From Materials Project: {formula:Li2AgAu,spaceGroup:Fm-3m,id:mp-865879} |
| RD_901094078924_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P2,id:mp-764155} |
| RD_901107811209_000 | computation | Reference Data From Materials Project: {formula:Ce3Zn22,spaceGroup:I4_1/amd,id:mp-698212} |
| RD_901120604337_000 | computation | Reference Data From Materials Project: {formula:NbCo3,spaceGroup:P6_3mc,id:mp-570557} |
| RD_901124369293_000 | computation | Reference Data From Materials Project: {formula:MgNi2Sb,spaceGroup:Fm-3m,id:mp-30773} |
| RD_901155286392_000 | computation | Reference Data From Materials Project: {formula:Sn2(SO4)3,spaceGroup:R-3,id:mp-768950} |
| RD_901166400948_000 | computation | Reference Data From Materials Project: {formula:Mn5Ge3,spaceGroup:P6_3/mcm,id:mp-617291} |
| RD_901166923297_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_477157016040_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_477157016040_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_901171206305_000 | computation | Reference Data From Materials Project: {formula:Ba6Li2Ti7Nb9O42,spaceGroup:Cm,id:mp-773084} |
| RD_901204582783_000 | computation | Reference Data From Materials Project: {formula:Al2P3H17C4(NO6)2,spaceGroup:C2/c,id:mp-709723} |
| RD_901209640772_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_901213943106_000 | computation | Reference Data From Materials Project: {formula:Ho2Ge6Pd,spaceGroup:C2mm,id:mp-10862} |
| RD_901215836398_000 | computation | Reference Data From Materials Project: {formula:CdH9C3NCl3,spaceGroup:P6_3/m,id:mp-698392} |
| RD_901231261975_000 | computation | Reference Data From Materials Project: {formula:Ba2GdB2ClO6,spaceGroup:P2_1/m,id:mp-866304} |
| RD_901241276340_000 | computation | Reference Data From Materials Project: {formula:LiMgSO4F,spaceGroup:P-1,id:mp-677510} |
| RD_901254211759_000 | computation | Reference Data From Materials Project: {formula:Al4(B2O5)3,spaceGroup:R3,id:mp-31408} |
| RD_901255509400_000 | computation | Reference Data From Materials Project: {formula:Li2CaSi,spaceGroup:Fm-3m,id:mp-865965} |
| RD_901279185241_000 | computation | Reference Data From Materials Project: {formula:SrAl2(SiO4)2,spaceGroup:C2/c,id:mp-645842} |
| RD_901304531561_000 | computation | Reference Data From Materials Project: {formula:Ca(BIr)2,spaceGroup:Fddd,id:mp-14445} |
| RD_901308021789_000 | computation | Reference Data From Materials Project: {formula:Li5V3P8O29,spaceGroup:P1,id:mp-766642} |
| RD_901320578997_000 | computation | Reference Data From Materials Project: {formula:Nb2Ni4O9,spaceGroup:Pcan,id:mp-646749} |
| RD_901338459147_000 | computation | Reference Data From Materials Project: {formula:Rb3Tm2Cu4Br13,spaceGroup:Pn3,id:mp-623862} |
| RD_901350040575_000 | computation | Reference Data From Materials Project: {formula:Rb2ZrCl6,spaceGroup:Fm-3m,id:mp-27831} |
| RD_901366449217_000 | computation | Reference Data From Materials Project: {formula:Ce2Br3N,spaceGroup:I4_1/a,id:mp-570537} |
| RD_901396847394_000 | computation | HgSe 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_901421002507_000 | computation | Reference Data From Materials Project: {formula:Tb14Ti10O41,spaceGroup:Cm,id:mp-676167} |
| RD_901425123760_000 | computation | Reference Data From Materials Project: {formula:Hf3Sc4O12,spaceGroup:P1,id:mp-531956} |
| RD_901431558091_000 | computation | Reference Data From Materials Project: {formula:Cs4Th2P5Se17,spaceGroup:P2_1/c,id:mp-680198} |
| RD_901437803802_000 | computation | Reference Data From Materials Project: {formula:MnC4NO5,spaceGroup:C2/c,id:mp-617165} |
| RD_901444741239_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3NiO8,spaceGroup:C2/m,id:mp-863850} |
| RD_901453646850_000 | computation | Reference Data From Materials Project: {formula:In4SnSe4,spaceGroup:Pa3,id:mp-628768} |
| RD_901453799210_000 | computation | Reference Data From Materials Project: {formula:SrSi,spaceGroup:Pm-3m,id:mp-6907} |
| RD_901474468158_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CrO8,spaceGroup:P4_332,id:mp-775616} |
| RD_901478627328_000 | computation | Reference Data From Materials Project: {formula:La18Ni12O41,spaceGroup:Cm,id:mp-868889} |
| RD_901489524062_000 | computation | Reference Data From Materials Project: {formula:Fe5(SiO4)3,spaceGroup:Ia-3d,id:mp-566529} |
| RD_901491114051_000 | computation | Reference Data From Materials Project: {formula:Na2VPO6,spaceGroup:Pna2_1,id:mp-764095} |
| RD_901491472155_000 | computation | Reference Data From Materials Project: {formula:YbC2,spaceGroup:I4/mmm,id:mp-1100} |
| RD_901541958065_000 | computation | Reference Data From Materials Project: {formula:TaAlOs2,spaceGroup:Fm-3m,id:mp-862445} |
| RD_901561823098_000 | computation | Reference Data From Materials Project: {formula:La4Rh3,spaceGroup:I-43d,id:mp-626} |
| RD_901565386734_000 | computation | Reference Data From Materials Project: {formula:K3Fe2(PO4)3,spaceGroup:C2/c,id:mp-649524} |
| RD_901567717143_000 | computation | Reference Data From Materials Project: {formula:CsNiF3,spaceGroup:P6_3/mmc,id:mp-557772} |
| RD_901583764547_000 | computation | Reference Data From Materials Project: {formula:Pr3Sn,spaceGroup:Pm-3m,id:mp-571188} |
| RD_901611364571_000 | computation | Reference Data From Materials Project: {formula:CsXeF7,spaceGroup:P2_13,id:mp-29513} |
| RD_901613251825_000 | computation | Reference Data From Materials Project: {formula:VAg3O4,spaceGroup:C2/c,id:mp-18889} |
| RD_901626261388_000 | computation | Reference Data From Materials Project: {formula:Li9Mn7V12O48,spaceGroup:P1,id:mp-772658} |
| RD_901638851555_000 | computation | Reference Data From Materials Project: {formula:FeAsO4,spaceGroup:Ibmm,id:mp-19398} |
| RD_901654859560_000 | computation | Reference Data From Materials Project: {formula:Fe2TeO5,spaceGroup:P2_1/c,id:mp-649165} |
| RD_901657700329_000 | computation | Reference Data From Materials Project: {formula:CaMg2,spaceGroup:P6_3/mmc,id:mp-2432} |
| RD_901671988187_000 | computation | Reference Data From Materials Project: {formula:Ti2SnC,spaceGroup:P6_3/mmc,id:mp-3871} |
| RD_901704372960_000 | computation | Reference Data From Materials Project: {formula:TiCdO3,spaceGroup:Pbnm,id:mp-14550} |
| RD_901704566906_000 | computation | Reference Data From Materials Project: {formula:Ho3Ga5O12,spaceGroup:Ia-3d,id:mp-15575} |
| RD_901706923158_000 | computation | Reference Data From Materials Project: {formula:CaBi6(PO5)4,spaceGroup:P-1,id:mp-556615} |
| RD_901708273359_000 | computation | Reference Data From Materials Project: {formula:Nd3In,spaceGroup:Pm-3m,id:mp-21483} |
| RD_901753635230_000 | computation | Reference Data From Materials Project: {formula:LiZnPO4,spaceGroup:R3,id:mp-17056} |
| RD_901785665975_000 | computation | Reference Data From Materials Project: {formula:RbMnBr3,spaceGroup:P6_3/mmc,id:mp-29763} |
| RD_901786821382_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_585173783630_000 and ClusterEnergyAndForces_3atom_Si__TE_585173783630_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_901816850691_000 | computation | Reference Data From Materials Project: {formula:Li2LaSn,spaceGroup:Fm-3m,id:mp-861894} |
| RD_901821904198_000 | computation | Reference Data From Materials Project: {formula:P(W2O7)2,spaceGroup:P2_12_12_1,id:mp-580925} |
| RD_901828635082_000 | computation | Reference Data From Materials Project: {formula:H24PtC8(NF3)2,spaceGroup:I4/m,id:mp-698446} |
| RD_901842483903_000 | computation | Reference Data From Materials Project: {formula:LaCrS3,spaceGroup:Pmnb,id:mp-10328} |
| RD_901844668156_000 | computation | Reference Data From Materials Project: {formula:BaCeO3,spaceGroup:Pm-3m,id:mp-5663} |
| RD_901868885855_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P3m1,id:mp-571583} |
| RD_901896650282_000 | computation | Reference Data From Materials Project: {formula:CeSnPd,spaceGroup:P-62m,id:mp-19766} |
| RD_901908350571_000 | computation | Reference Data From Materials Project: {formula:K2Li4UO6,spaceGroup:P-3m1,id:mp-559263} |
| RD_901915576376_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_901949846255_000 | computation | Reference Data From Materials Project: {formula:Tb3(MnC3)2,spaceGroup:P6_3/m,id:mp-28827} |
| RD_901955733874_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-567505} |
| RD_901967684639_000 | computation | Reference Data From Materials Project: {formula:NaZr2ZnF11,spaceGroup:C2/m,id:mp-15141} |
| RD_901977661391_000 | computation | Reference Data From Materials Project: {formula:La(GeRu)2,spaceGroup:I4/mmm,id:mp-19900} |
| RD_901980508119_000 | computation | Reference Data From Materials Project: {formula:ThCdAg2,spaceGroup:Fm-3m,id:mp-867372} |
| RD_902003911882_000 | computation | Reference Data From Materials Project: {formula:Fe2SiO4,spaceGroup:P3m1,id:mp-698565} |
| RD_902019393312_000 | computation | Reference Data From Materials Project: {formula:Rb2Ge2S5,spaceGroup:C2/c,id:mp-541879} |
| RD_902044750083_000 | computation | Reference Data From Materials Project: {formula:P4PtF12,spaceGroup:I-43m,id:mp-555863} |
| RD_902065425133_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_709346698461_000 and ClusterEnergyAndForces_3atom_Si__TE_709346698461_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_902082901594_000 | computation | CaZn in AFLOW crystal prototype AB11_tI48_141_b_aci (BaCd11). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_902088837005_000 | computation | Reference Data From Materials Project: {formula:Eu(LuSe2)2,spaceGroup:Pmnb,id:mp-645692} |
| RD_902095959663_000 | computation | Reference Data From Materials Project: {formula:Zr2Al,spaceGroup:P6_3/mmc,id:mp-2557} |
| RD_902100243301_000 | computation | Reference Data From Materials Project: {formula:Cs2Cu5Se4,spaceGroup:Cmcm,id:mp-28467} |
| RD_902100399786_000 | computation | Reference Data From Materials Project: {formula:HfCoAs,spaceGroup:Pmnb,id:mp-9801} |
| RD_902108316824_000 | computation | Reference Data From Materials Project: {formula:BaCoBP2HO9,spaceGroup:P-1,id:mp-25676} |
| RD_902117078358_000 | computation | Reference Data From Materials Project: {formula:CaAlPd,spaceGroup:Pmca,id:mp-571039} |
| RD_902171513098_000 | computation | Reference Data From Materials Project: {formula:H12OsN5Cl3O,spaceGroup:I4mm,id:mp-24461} |
| RD_902178828141_000 | computation | AlPt in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_902233584065_000 | computation | Reference Data From Materials Project: {formula:K2ReCl6,spaceGroup:Fm-3m,id:mp-22947} |
| RD_902249371508_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:R3m,id:mp-5020} |
| RD_902261411488_000 | computation | Reference Data From Materials Project: {formula:RbNaTiO3,spaceGroup:C2/c,id:mp-556185} |
| RD_902277401499_000 | computation | Reference Data From Materials Project: {formula:TiBeIr2,spaceGroup:Fm-3m,id:mp-866154} |
| RD_902278011943_000 | computation | Reference Data From Materials Project: {formula:K3Ta3(BO6)2,spaceGroup:P-62m,id:mp-9870} |
| RD_902286599040_000 | computation | Reference Data From Materials Project: {formula:MgC2,spaceGroup:P4_2/mnm,id:mp-29771} |
| RD_902291747216_000 | computation | CFe in AFLOW crystal prototype AB2_oP6_58_a_g (eta-Fe2C). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_902299913610_000 | computation | Reference Data From Materials Project: {formula:ReH22C4S4N8Cl8O3,spaceGroup:Pnam,id:mp-720895} |
| RD_902302798775_000 | computation | Reference Data From Materials Project: {formula:BaFeCuF7,spaceGroup:Cc,id:mp-566157} |
| RD_902321591710_000 | computation | Reference Data From Materials Project: {formula:BaLi4O3,spaceGroup:Cmc2_1,id:mp-778878} |
| RD_902327645905_000 | computation | Reference Data From Materials Project: {formula:Ba2UCuO6,spaceGroup:I4/mmm,id:mp-9238} |
| RD_902364536779_000 | computation | Reference Data From Materials Project: {formula:K4Au6S5,spaceGroup:P-62c,id:mp-29341} |
| RD_902432435477_000 | computation | Reference Data From Materials Project: {formula:Co3(PO4)4,spaceGroup:P2_1,id:mp-585416} |
| RD_902433950307_000 | computation | Reference Data From Materials Project: {formula:LiBH,spaceGroup:Pmnb,id:mp-23694} |
| RD_902538514787_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_902540494610_000 | computation | Reference Data From Materials Project: {formula:BaEr2NiO5,spaceGroup:Immm,id:mp-19101} |
| RD_902540694592_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_902548002581_000 | computation | Reference Data From Materials Project: {formula:B3Ru2,spaceGroup:P6_3/mmc,id:mp-13854} |
| RD_902578385455_000 | computation | Reference Data From Materials Project: {formula:LaTmO3,spaceGroup:Pbnm,id:mp-13374} |
| RD_902656079552_000 | computation | Reference Data From Materials Project: {formula:Nd3Ga,spaceGroup:Pm-3m,id:mp-569382} |
| RD_902671871076_000 | computation | Reference Data From Materials Project: {formula:Cs(Zr3I7)2,spaceGroup:Cmce,id:mp-504805} |
| RD_902671922845_000 | computation | Reference Data From Materials Project: {formula:Li3TiV3O8,spaceGroup:Cm,id:mp-767168} |
| RD_902674920944_000 | computation | Reference Data From Materials Project: {formula:Na3Fe2P(CO4)4,spaceGroup:Fdd2,id:mp-769570} |
| RD_902677624831_000 | computation | BN in AFLOW crystal prototype AB_hP4_194_c_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_902690222460_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3Fe2Sb3O16,spaceGroup:Cm,id:mp-773763} |
| RD_902704727219_000 | computation | Reference Data From Materials Project: {formula:Yb2S3,spaceGroup:Ia3,id:mp-619061} |
| RD_902709764734_000 | computation | Reference Data From Materials Project: {formula:Ca10V6O25,spaceGroup:P-3,id:mp-891955} |
| RD_902712659376_000 | computation | Reference Data From Materials Project: {formula:ZnSi4As2(H3C)12,spaceGroup:P-1,id:mp-570146} |
| RD_902715209354_000 | computation | Reference Data From Materials Project: {formula:TlBi,spaceGroup:Pm-3m,id:mp-30083} |
| RD_902720628899_000 | computation | Reference Data From Materials Project: {formula:Nb17Ir3S40,spaceGroup:C2/m,id:mp-674499} |
| RD_902727545382_000 | computation | Reference Data From Materials Project: {formula:Y3U2O10,spaceGroup:C2/m,id:mp-677237} |
| RD_902756632299_000 | computation | Reference Data From Materials Project: {formula:CdAs2S18N12(OF2)6,spaceGroup:P-1,id:mp-557010} |
| RD_902767089951_000 | computation | Reference Data From Materials Project: {formula:YbTe,spaceGroup:Fm-3m,id:mp-1779} |
| RD_902793200443_000 | computation | Reference Data From Materials Project: {formula:Sm2InPd2,spaceGroup:P4/mbm,id:mp-20404} |
| RD_902819608633_000 | computation | Reference Data From Materials Project: {formula:Tl2Fe3S4,spaceGroup:Icma,id:mp-17488} |
| RD_902824282934_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_902844999346_000 | computation | Reference Data From Materials Project: {formula:Li2MnSnO4,spaceGroup:P2/m,id:mp-773253} |
| RD_902856937008_000 | computation | Reference Data From Materials Project: {formula:CuH22C8N10O,spaceGroup:C2/c,id:mp-707973} |
| RD_902862453658_000 | computation | Reference Data From Materials Project: {formula:Li3Ti(BO3)2,spaceGroup:P-1,id:mp-770209} |
| RD_902869272945_000 | computation | Reference Data From Materials Project: {formula:P2WO7,spaceGroup:P2_1,id:mp-773366} |
| RD_902872247810_000 | computation | Reference Data From Materials Project: {formula:Ho2Ge2Os,spaceGroup:C2/m,id:mp-15827} |
| RD_902883001493_000 | computation | Reference Data From Materials Project: {formula:Bi2Se3,spaceGroup:Pmcn,id:mp-23164} |
| RD_902905600973_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_902921422119_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P6_5,id:mp-762243} |
| RD_902939107770_000 | computation | Reference Data From Materials Project: {formula:Er3Al2,spaceGroup:P4_2/mnm,id:mp-31181} |
| RD_902944330503_000 | computation | Reference Data From Materials Project: {formula:LuNiPb,spaceGroup:P-62m,id:mp-13074} |
| RD_902949149891_000 | computation | Reference Data From Materials Project: {formula:CoAgO3,spaceGroup:R-3,id:mp-769661} |
| RD_902953023310_000 | computation | Reference Data From Materials Project: {formula:CoPO4,spaceGroup:Pc,id:mp-540391} |
| RD_902982488364_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3SnO8,spaceGroup:R3m,id:mp-773330} |
| RD_902998124504_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:P6_3/mmc,id:mp-23907} |
| RD_902998689645_000 | computation | Reference Data From Materials Project: {formula:MnO2,spaceGroup:Pmcn,id:mp-19326} |
| RD_903022983991_000 | computation | Reference Data From Materials Project: {formula:ThSi,spaceGroup:Pmcn,id:mp-21238} |
| RD_903068597476_000 | computation | Reference Data From Materials Project: {formula:Li2CrSi3O8,spaceGroup:P2_1,id:mp-762398} |
| RD_903085489519_000 | computation | Reference Data From Materials Project: {formula:Ba12Na15Li8N6,spaceGroup:R-3m,id:mp-567643} |
| RD_903098199160_000 | computation | Reference Data From Materials Project: {formula:Sn(PO3)3,spaceGroup:P-6c2,id:mp-673129} |
| RD_903099887722_000 | computation | Reference Data From Materials Project: {formula:La8Ni4O17,spaceGroup:P1,id:mp-763839} |
| RD_903123728937_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(PO4)3,spaceGroup:P1,id:mp-779088} |
| RD_903129043746_000 | computation | Reference Data From Materials Project: {formula:RuCl(OF3)2,spaceGroup:P2/c,id:mp-556834} |
| RD_903139783344_000 | computation | Reference Data From Materials Project: {formula:SrTeO4,spaceGroup:Pnca,id:mp-4274} |
| RD_903148132306_000 | computation | Reference Data From Materials Project: {formula:Ga9Ir2,spaceGroup:Pc,id:mp-31311} |
| RD_903187670086_000 | computation | Reference Data From Materials Project: {formula:Ta2Cl5,spaceGroup:Ia-3d,id:mp-23274} |
| RD_903197920251_000 | computation | Reference Data From Materials Project: {formula:Mn3Co2Ni(PO4)6,spaceGroup:R3,id:mp-762216} |
| RD_903211397180_000 | computation | Reference Data From Materials Project: {formula:Li2FeSiO4,spaceGroup:P2_1/c,id:mp-646320} |
| RD_903228433114_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:R3c,id:mp-4514} |
| RD_903272908761_000 | computation | Reference Data From Materials Project: {formula:RbGd2CuS4,spaceGroup:Cmcm,id:mp-12322} |
| RD_903286496752_000 | computation | Reference Data From Materials Project: {formula:CeVO3,spaceGroup:Pbnm,id:mp-18769} |
| RD_903288209422_000 | computation | Reference Data From Materials Project: {formula:Sc2IrPd,spaceGroup:Fm-3m,id:mp-862336} |
| RD_903311462906_000 | computation | Reference Data From Materials Project: {formula:ScCo3C,spaceGroup:Pm-3m,id:mp-10270} |
| RD_903315037352_000 | computation | Reference Data From Materials Project: {formula:PuNi3,spaceGroup:R-3m,id:mp-636403} |
| RD_903319953433_000 | computation | Reference Data From Materials Project: {formula:RbCuPdF5,spaceGroup:Pnma,id:mp-615754} |
| RD_903340070639_000 | computation | Reference Data From Materials Project: {formula:BPS4,spaceGroup:I222,id:mp-27724} |
| RD_903352747457_000 | computation | Reference Data From Materials Project: {formula:SbTe(ClF2)3,spaceGroup:Pcmn,id:mp-555629} |
| RD_903352802866_000 | computation | Reference Data From Materials Project: {formula:LiZrPt2,spaceGroup:Fm-3m,id:mp-865866} |
| RD_903359042879_000 | computation | Reference Data From Materials Project: {formula:Ce(Mo3Se4)2,spaceGroup:R-3,id:mp-675769} |
| RD_903360516529_000 | computation | Reference Data From Materials Project: {formula:Sr2CdWO6,spaceGroup:Fm-3m,id:mp-18903} |
| RD_903374807531_000 | computation | Reference Data From Materials Project: {formula:VF2,spaceGroup:P4_2/mnm,id:mp-555934} |
| RD_903385719707_000 | computation | Reference Data From Materials Project: {formula:ZrTiAs,spaceGroup:I4/mmm,id:mp-30147} |
| RD_903413964323_000 | computation | Reference Data From Materials Project: {formula:La26B8O51,spaceGroup:P1,id:mp-759763} |
| RD_903417798196_000 | computation | IK 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_903426714451_000 | computation | Reference Data From Materials Project: {formula:Pr2WC2,spaceGroup:P4_2/mnm,id:mp-568326} |
| RD_903451330565_000 | computation | Reference Data From Materials Project: {formula:Li2UBr6,spaceGroup:P-31c,id:mp-675438} |
| RD_903488768739_000 | computation | Reference Data From Materials Project: {formula:Pr2AlCo2,spaceGroup:Immm,id:mp-11927} |
| RD_903498767758_000 | computation | Reference Data From Materials Project: {formula:Li9Nb3P8O29,spaceGroup:P-3c1,id:mp-778150} |
| RD_903511980012_000 | computation | Reference Data From Materials Project: {formula:TbAl2Ni,spaceGroup:Cmcm,id:mp-16516} |
| RD_903525885676_000 | computation | Reference Data From Materials Project: {formula:Ba6Na16N,spaceGroup:Im-3m,id:mp-505213} |
| RD_903528738264_000 | computation | Reference Data From Materials Project: {formula:Cr4InCuSe8,spaceGroup:F-43m,id:mp-20809} |
| RD_903531736594_000 | computation | Reference Data From Materials Project: {formula:UCoO4,spaceGroup:Imma,id:mp-19089} |
| RD_903538159882_000 | computation | Reference Data From Materials Project: {formula:Ce3AsS3,spaceGroup:P2_13,id:mp-675514} |
| RD_903560391673_000 | computation | Reference Data From Materials Project: {formula:K2Mg(CO3)2,spaceGroup:R-3m,id:mp-8127} |
| RD_903643207113_000 | computation | Reference Data From Materials Project: {formula:Ce14Si11Ni6,spaceGroup:C2/m,id:mp-624355} |
| RD_903666175234_000 | computation | Reference Data From Materials Project: {formula:B3H5,spaceGroup:Ccm2_1,id:mp-29721} |
| RD_903666964892_000 | computation | Reference Data From Materials Project: {formula:MgH2Cl2O,spaceGroup:Pmnb,id:mp-24337} |
| RD_903668206556_000 | computation | Reference Data From Materials Project: {formula:Cu2GeTe3,spaceGroup:Cc,id:mp-674953} |
| RD_903672221783_000 | computation | Reference Data From Materials Project: {formula:LiFe5O8,spaceGroup:F-43m,id:mp-773317} |
| RD_903673445126_000 | computation | Reference Data From Materials Project: {formula:Ce3MoO7,spaceGroup:P2_12_12_1,id:mp-639904} |
| RD_903681013974_000 | computation | Reference Data From Materials Project: {formula:Tm3PbC,spaceGroup:Pm-3m,id:mp-22542} |
| RD_903681482430_000 | computation | Reference Data From Materials Project: {formula:RbNb3VCl11,spaceGroup:Pmnb,id:mp-570445} |
| RD_903687662245_000 | computation | Reference Data From Materials Project: {formula:AlPS4,spaceGroup:P4_2/mmc,id:mp-555538} |
| RD_903708760417_000 | computation | Reference Data From Materials Project: {formula:La5MnOs3O16,spaceGroup:P-1,id:mp-644707} |
| RD_903715149440_000 | computation | Reference Data From Materials Project: {formula:AlB2,spaceGroup:P6/mmm,id:mp-944} |
| RD_903715381946_000 | computation | Reference Data From Materials Project: {formula:RbCuCl3,spaceGroup:C2,id:mp-571305} |
| RD_903722097741_000 | computation | Reference Data From Materials Project: {formula:ZrAlCo2,spaceGroup:Fm-3m,id:mp-3909} |
| RD_903724634686_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3Si3O10,spaceGroup:C2/c,id:mp-761644} |
| RD_903727550729_000 | computation | Reference Data From Materials Project: {formula:Al2CO,spaceGroup:Pbn2_1,id:mp-772624} |
| RD_903767725560_000 | computation | Reference Data From Materials Project: {formula:Na3(WO3)4,spaceGroup:Immm,id:mp-38257} |
| RD_903778589602_000 | computation | Reference Data From Materials Project: {formula:Mg4N6O19,spaceGroup:P3,id:mp-779162} |
| RD_903829147724_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Fddd,id:mp-765125} |
| RD_903831849859_000 | computation | Reference Data From Materials Project: {formula:MoH2(CO2)2,spaceGroup:P2_1/c,id:mp-601837} |
| RD_903840576628_000 | computation | Reference Data From Materials Project: {formula:Sm3Co29(Si2B5)2,spaceGroup:P4/nmm,id:mp-16086} |
| RD_903853000371_000 | computation | Reference Data From Materials Project: {formula:RbN3,spaceGroup:P4/mmm,id:mp-581833} |
| RD_903853160105_000 | computation | Reference Data From Materials Project: {formula:Li4Fe2Ni3O10,spaceGroup:P-1,id:mp-767956} |
| RD_903884959603_000 | computation | Reference Data From Materials Project: {formula:Mg2H6Os,spaceGroup:Fm-3m,id:mp-643002} |
| RD_903889245559_000 | computation | Reference Data From Materials Project: {formula:Hf3N4,spaceGroup:I-43d,id:mp-11660} |
| RD_903890675665_000 | computation | OSi in AFLOW crystal prototype A2B_cF144_210_fg_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_903895411856_000 | computation | Reference Data From Materials Project: {formula:Li2TeO3,spaceGroup:C2/c,id:mp-27231} |
| RD_903916500235_000 | computation | Reference Data From Materials Project: {formula:Li2Co4O7F,spaceGroup:Cm,id:mp-780905} |
| RD_903923174786_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_489184434287_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_489184434287_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_903929002994_000 | computation | Zr 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_903951235389_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)3,spaceGroup:P-6c2,id:mp-26897} |
| RD_903953695064_000 | computation | Reference Data From Materials Project: {formula:TiPCl7O,spaceGroup:Pbca,id:mp-559493} |
| RD_903956602468_000 | computation | P in AFLOW crystal prototype A_cP1_221_a (alpha-Po). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_903974699847_000 | computation | Reference Data From Materials Project: {formula:Li2Mn(PO3)4,spaceGroup:Pnam,id:mp-540135} |
| RD_903984041417_000 | computation | Reference Data From Materials Project: {formula:TiS4(NCl)5,spaceGroup:P2_1/c,id:mp-554353} |
| RD_903987424808_000 | computation | Reference Data From Materials Project: {formula:Li2SiNiO4,spaceGroup:P2_1,id:mp-767302} |
| RD_903996651903_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)4,spaceGroup:C2/m,id:mp-31743} |
| RD_904004390543_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1/c,id:mp-767863} |
| RD_904019132491_000 | computation | Reference Data From Materials Project: {formula:LiInAu2,spaceGroup:Fm-3m,id:mp-867287} |
| RD_904029387323_000 | computation | Reference Data From Materials Project: {formula:Mo3Os,spaceGroup:Pm-3n,id:mp-801} |
| RD_904041399309_000 | computation | Reference Data From Materials Project: {formula:Ca5CuPb3,spaceGroup:P6_3/mcm,id:mp-680754} |
| RD_904080272140_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_509895868370_000 and ClusterEnergyAndForces_6atom_Si__TE_509895868370_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_904085181560_000 | computation | Reference Data From Materials Project: {formula:LiGa2Ru,spaceGroup:Fm-3m,id:mp-20567} |
| RD_904097255797_000 | computation | Reference Data From Materials Project: {formula:Cs2Sn(AuS2)2,spaceGroup:Fddd,id:mp-561641} |
| RD_904131215007_000 | computation | Reference Data From Materials Project: {formula:ScTa(PbO3)2,spaceGroup:Fm-3m,id:mp-550579} |
| RD_904139251137_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:F2dd,id:mp-767175} |
| RD_904179496077_000 | computation | Reference Data From Materials Project: {formula:C2S9N2,spaceGroup:P2_1,id:mp-30063} |
| RD_904180669087_000 | computation | Reference Data From Materials Project: {formula:FeTeCl7,spaceGroup:P1,id:mp-540997} |
| RD_904188971353_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P2_1/c,id:mp-779317} |
| RD_904196228835_000 | computation | Reference Data From Materials Project: {formula:Rb2MoS4,spaceGroup:Pmnb,id:mp-18612} |
| RD_904201759945_000 | computation | SZn in AFLOW crystal prototype AB_hP16_186_a3b_a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_904229774254_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_904238007848_000 | computation | Reference Data From Materials Project: {formula:LiFe2P3O11,spaceGroup:C2,id:mp-762652} |
| RD_904238249495_000 | computation | Reference Data From Materials Project: {formula:SrSc2O4,spaceGroup:Fd-3m,id:mp-754114} |
| RD_904239937621_000 | computation | Reference Data From Materials Project: {formula:VCl2O,spaceGroup:Immm,id:mp-540793} |
| RD_904244320404_000 | computation | Reference Data From Materials Project: {formula:Li3CrO4,spaceGroup:P4_122,id:mp-772659} |
| RD_904253185674_000 | computation | Reference Data From Materials Project: {formula:Cr3Ni(PO4)4,spaceGroup:Pm,id:mp-775135} |
| RD_904297767607_000 | computation | CdTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_904313572822_000 | computation | FeTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_904314388357_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_904341374801_000 | computation | Reference Data From Materials Project: {formula:VFe2(PO4)3,spaceGroup:R-3c,id:mp-851013} |
| RD_904349769833_000 | computation | Reference Data From Materials Project: {formula:Er2TeO6,spaceGroup:P321,id:mp-755376} |
| RD_904355790471_000 | computation | Reference Data From Materials Project: {formula:InAgO2,spaceGroup:P6_3/mmc,id:mp-20329} |
| RD_904393693480_000 | computation | Reference Data From Materials Project: {formula:MgO,spaceGroup:P6_3mc,id:mp-776911} |
| RD_904436549631_000 | computation | Reference Data From Materials Project: {formula:RbBSe3,spaceGroup:P2_1/c,id:mp-10552} |
| RD_904439614230_000 | computation | Reference Data From Materials Project: {formula:Li4Nd3SbTeO12,spaceGroup:P1,id:mp-677490} |
| RD_904449521762_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_904460653097_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Ia-3d,id:mp-683953} |
| RD_904466866670_000 | computation | Reference Data From Materials Project: {formula:Ni5(P3O11)2,spaceGroup:P2_1/c,id:mp-32359} |
| RD_904470889313_000 | computation | Reference Data From Materials Project: {formula:LiCuBO3,spaceGroup:P1,id:mp-776378} |
| RD_904475203822_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:Cc,id:mp-775710} |
| RD_904487057198_000 | computation | Reference Data From Materials Project: {formula:MgMoH2O5,spaceGroup:P-1,id:mp-25582} |
| RD_904493282084_000 | computation | Reference Data From Materials Project: {formula:Ni2Mo4N,spaceGroup:Fd-3m,id:mp-644742} |
| RD_904494948831_000 | computation | Reference Data From Materials Project: {formula:NaAcTe2,spaceGroup:Fm-3m,id:mp-865081} |
| RD_904495463195_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 8-atom cubic diamond unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_653289688123_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_653289688123_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_904499232108_000 | computation | Reference Data From Materials Project: {formula:LiSbP2O7,spaceGroup:P2_1/c,id:mp-759455} |
| RD_904517738701_000 | computation | Reference Data From Materials Project: {formula:Ti3NO4,spaceGroup:Cmcm,id:mp-755920} |
| RD_904636730433_000 | computation | Reference Data From Materials Project: {formula:NiMoP2,spaceGroup:P6_3/mmc,id:mp-10208} |
| RD_904649232635_000 | computation | Reference Data From Materials Project: {formula:Li8VFe7(PO4)12,spaceGroup:P1,id:mp-762604} |
| RD_904650402348_000 | computation | Reference Data From Materials Project: {formula:Pr(ClO4)3,spaceGroup:P6_3/m,id:mp-29887} |
| RD_904650560555_000 | computation | NaSn in AFLOW crystal prototype AB2_mC48_12_g3i_2i3j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_904654517899_000 | computation | Reference Data From Materials Project: {formula:ZnCoO3,spaceGroup:C2/c,id:mp-765818} |
| RD_904658904217_000 | computation | Reference Data From Materials Project: {formula:TbGa2Co3,spaceGroup:P6/mmm,id:mp-644529} |
| RD_904660109907_000 | computation | Reference Data From Materials Project: {formula:Li3VCr(P2O7)2,spaceGroup:P1,id:mp-765133} |
| RD_904663509974_000 | computation | Reference Data From Materials Project: {formula:LiCu2PO4,spaceGroup:I-42m,id:mp-758070} |
| RD_904672306527_000 | computation | Reference Data From Materials Project: {formula:Li2FeOF3,spaceGroup:P4_1,id:mp-850401} |
| RD_904678665197_000 | computation | Reference Data From Materials Project: {formula:Th,spaceGroup:Fm-3m,id:mp-37} |
| RD_904684353817_000 | computation | Reference Data From Materials Project: {formula:TbMn2O5,spaceGroup:Pmcb,id:mp-25028} |
| RD_904687736398_000 | computation | Reference Data From Materials Project: {formula:VP2NCl10O,spaceGroup:Pbca,id:mp-579234} |
| RD_904711572048_000 | computation | Reference Data From Materials Project: {formula:Mn5B2P,spaceGroup:I4/mcm,id:mp-12633} |
| RD_904721243948_000 | computation | Reference Data From Materials Project: {formula:Pr2SiTeO4,spaceGroup:Pbcm,id:mp-17750} |
| RD_904751805864_000 | computation | Reference Data From Materials Project: {formula:YbP,spaceGroup:Fm-3m,id:mp-2390} |
| RD_904763429735_000 | computation | Reference Data From Materials Project: {formula:NbSe2,spaceGroup:P-6m2,id:mp-571133} |
| RD_904773958932_000 | computation | Reference Data From Materials Project: {formula:CrH2,spaceGroup:Fm-3m,id:mp-24208} |
| RD_904790946532_000 | computation | Reference Data From Materials Project: {formula:CrPO4,spaceGroup:Pnma,id:mp-31750} |
| RD_904794904670_000 | computation | Reference Data From Materials Project: {formula:LiBe2Ir,spaceGroup:Fm-3m,id:mp-862377} |
| RD_904828965667_000 | computation | MnPd in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_904830223369_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_112488988373_000 and ClusterEnergyAndForces_4atom_Si__TE_112488988373_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_904845874541_000 | computation | Reference Data From Materials Project: {formula:Lu2Mn2O7,spaceGroup:Fd-3m,id:mp-19153} |
| RD_904863316985_000 | computation | Reference Data From Materials Project: {formula:Na2CrSiCO7,spaceGroup:P2_1/m,id:mp-772476} |
| RD_904889201252_000 | computation | Reference Data From Materials Project: {formula:Sc3InN,spaceGroup:Pm-3m,id:mp-31055} |
| RD_904897605186_000 | computation | Reference Data From Materials Project: {formula:Li5Mn5(PO4)6,spaceGroup:P1,id:mp-773716} |
| RD_904897626253_000 | computation | Reference Data From Materials Project: {formula:YbMgNiH4,spaceGroup:P2_13,id:mp-643246} |
| RD_904902778244_000 | computation | Reference Data From Materials Project: {formula:Ca6Al7O16,spaceGroup:I-43d,id:mp-721592} |
| RD_904908940101_000 | computation | Reference Data From Materials Project: {formula:MgFeO3,spaceGroup:C2/c,id:mp-762508} |
| RD_904915755290_000 | computation | Reference Data From Materials Project: {formula:Sm2Se3,spaceGroup:Pmcn,id:mp-15081} |
| RD_904919041729_000 | computation | Reference Data From Materials Project: {formula:Li2GePd,spaceGroup:Fm-3m,id:mp-30080} |
| RD_904936487091_000 | computation | Reference Data From Materials Project: {formula:K7Nb(SO4)6,spaceGroup:R-3,id:mp-17499} |
| RD_904941915003_000 | computation | Si in AFLOW crystal prototype A_cI16_206_c (BC8). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_904962809255_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3FeO8,spaceGroup:P6_3mc,id:mp-770175} |
| RD_904983971371_000 | computation | Reference Data From Materials Project: {formula:MgZrRh2,spaceGroup:Fm-3m,id:mp-864910} |
| RD_905004000429_000 | computation | Reference Data From Materials Project: {formula:Li4TeO5,spaceGroup:P-1,id:mp-4804} |
| RD_905014053373_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-560725} |
| RD_905015206678_000 | computation | OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_905033894314_000 | computation | Reference Data From Materials Project: {formula:LiScTl2,spaceGroup:Fm-3m,id:mp-865231} |
| RD_905041242701_000 | computation | Reference Data From Materials Project: {formula:YbAl2,spaceGroup:Fd-3m,id:mp-969} |
| RD_905043041965_000 | computation | Reference Data From Materials Project: {formula:Na2FeCu(CN)6,spaceGroup:Fm-3m,id:mp-21259} |
| RD_905052286888_000 | computation | Reference Data From Materials Project: {formula:Y(SiAu)2,spaceGroup:I4/mmm,id:mp-570452} |
| RD_905071777751_000 | computation | Reference Data From Materials Project: {formula:Re,spaceGroup:P6_3/mmc,id:mp-8} |
| RD_905082517258_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_803281224706_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_803281224706_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_905104269420_000 | computation | BrCs 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_905111014237_000 | computation | Reference Data From Materials Project: {formula:Ti2MnRh,spaceGroup:Fm-3m,id:mp-866218} |
| RD_905133239533_000 | computation | Reference Data From Materials Project: {formula:HoRh2,spaceGroup:Fd-3m,id:mp-546} |
| RD_905141539468_000 | computation | Reference Data From Materials Project: {formula:LiMn2O4,spaceGroup:R3m,id:mp-770797} |
| RD_905142056464_000 | computation | Reference Data From Materials Project: {formula:LiHg2Os,spaceGroup:F-43m,id:mp-631309} |
| RD_905143732598_000 | computation | Reference Data From Materials Project: {formula:Sr2CrCO3F5,spaceGroup:P2_1/c,id:mp-767725} |
| RD_905172402552_000 | computation | Reference Data From Materials Project: {formula:TlAs3PbS6,spaceGroup:F2dd,id:mp-647900} |
| RD_905194695242_000 | computation | Reference Data From Materials Project: {formula:YIr,spaceGroup:Pm-3m,id:mp-30746} |
| RD_905238634195_000 | computation | Reference Data From Materials Project: {formula:CSNCl,spaceGroup:P2_1/c,id:mp-559889} |
| RD_905242361376_000 | computation | Pt 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_905255769299_000 | computation | Reference Data From Materials Project: {formula:NdF3,spaceGroup:P6_3cm,id:mp-18511} |
| RD_905263329793_000 | computation | Reference Data From Materials Project: {formula:NaGa3Te5,spaceGroup:R32,id:mp-29462} |
| RD_905274172420_000 | computation | Reference Data From Materials Project: {formula:Cs2TlBiF6,spaceGroup:Fm-3m,id:mp-557664} |
| RD_905298392824_000 | computation | Reference Data From Materials Project: {formula:InNi3,spaceGroup:P6_3/mmc,id:mp-22469} |
| RD_905308842373_000 | computation | Reference Data From Materials Project: {formula:LiYTl2,spaceGroup:Fm-3m,id:mp-867807} |
| RD_905318713515_000 | computation | Reference Data From Materials Project: {formula:HfMn2,spaceGroup:P6_3/mmc,id:mp-11449} |
| RD_905331485748_000 | computation | Reference Data From Materials Project: {formula:Ho2WO6,spaceGroup:P2_12_12_1,id:mp-770571} |
| RD_905344267453_000 | computation | Reference Data From Materials Project: {formula:Sc2GaOs,spaceGroup:Fm-3m,id:mp-862300} |
| RD_905363413114_000 | computation | Reference Data From Materials Project: {formula:Na(LiSi2)3,spaceGroup:Pmcn,id:mp-28612} |
| RD_905367900928_000 | computation | Reference Data From Materials Project: {formula:Zr3N4,spaceGroup:Fd-3m,id:mp-754381} |
| RD_905384790509_000 | computation | Reference Data From Materials Project: {formula:Ag3AsS3,spaceGroup:R3c,id:mp-4431} |
| RD_905387499556_000 | computation | Reference Data From Materials Project: {formula:NpBr3,spaceGroup:P6_3/m,id:mp-23166} |
| RD_905397563473_000 | computation | Reference Data From Materials Project: {formula:LiNd2OsO6,spaceGroup:P2_1/c,id:mp-12450} |
| RD_905400417200_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_905431037347_000 | computation | Reference Data From Materials Project: {formula:Eu(CuO2)2,spaceGroup:I4_1/a,id:mp-9418} |
| RD_905439761911_000 | computation | Reference Data From Materials Project: {formula:Ca4Al3O10,spaceGroup:P-1,id:mp-675084} |
| RD_905449909083_000 | computation | Reference Data From Materials Project: {formula:Li4AlCr3O8,spaceGroup:P-1,id:mp-771377} |
| RD_905457798421_000 | computation | Reference Data From Materials Project: {formula:LiSmS2,spaceGroup:I4_1/amd,id:mp-34477} |
| RD_905470024669_000 | computation | Reference Data From Materials Project: {formula:Li5BiS4,spaceGroup:Pmmn,id:mp-756086} |
| RD_905519521186_000 | computation | O in AFLOW crystal prototype A_mC4_12_i (alpha-O2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_905525584899_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_905548863218_000 | computation | Reference Data From Materials Project: {formula:Sm15(Ga11Ni13)4,spaceGroup:P-6m2,id:mp-683971} |
| RD_905551843714_000 | computation | Reference Data From Materials Project: {formula:Rb2Ti(GeO3)3,spaceGroup:P-3c1,id:mp-555252} |
| RD_905558774702_000 | computation | Reference Data From Materials Project: {formula:BaYCl5,spaceGroup:C2/c,id:mp-755083} |
| RD_905603548902_000 | computation | Reference Data From Materials Project: {formula:Er2SnAu2,spaceGroup:P4_2/mnm,id:mp-31143} |
| RD_905637868554_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:Cmmm,id:mp-773626} |
| RD_905671423481_000 | computation | Reference Data From Materials Project: {formula:LiMoP4O13,spaceGroup:P1,id:mp-32088} |
| RD_905682202135_000 | computation | Reference Data From Materials Project: {formula:K(Cu2As)2,spaceGroup:R-3m,id:mp-8608} |
| RD_905684128026_000 | computation | Reference Data From Materials Project: {formula:NdNi5,spaceGroup:P6/mmm,id:mp-1824} |
| RD_905688746366_000 | computation | Reference Data From Materials Project: {formula:BaAl2B2O7,spaceGroup:R32,id:mp-9844} |
| RD_905698392339_000 | computation | Reference Data From Materials Project: {formula:Zr6Ag7F31,spaceGroup:R-3,id:mp-29934} |
| RD_905718952984_000 | computation | Reference Data From Materials Project: {formula:CeRh3C,spaceGroup:Pm-3m,id:mp-22519} |
| RD_905729322217_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-780479} |
| RD_905743654176_000 | computation | Reference Data From Materials Project: {formula:Ba9Rh8O27,spaceGroup:P1,id:mp-772389} |
| RD_905763654010_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:P-1,id:mp-774579} |
| RD_905766995569_000 | computation | Reference Data From Materials Project: {formula:Ca(AlZn)2,spaceGroup:I4/mmm,id:mp-30175} |
| RD_905767191273_000 | computation | Reference Data From Materials Project: {formula:In7Cu10,spaceGroup:C2/m,id:mp-646039} |
| RD_905781524739_000 | computation | Reference Data From Materials Project: {formula:AlVO3,spaceGroup:Pbnm,id:mp-775792} |
| RD_905796765988_000 | computation | Te in AFLOW crystal prototype A_hP3_152_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_905832818753_000 | computation | Reference Data From Materials Project: {formula:AlCl3,spaceGroup:P-3m1,id:mp-25470} |
| RD_905852632395_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:Pa3,id:mp-23212} |
| RD_905873218979_000 | computation | Reference Data From Materials Project: {formula:La2MgI8,spaceGroup:C2/c,id:mp-770574} |
| RD_905882545168_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:R-3,id:mp-762019} |
| RD_905886480334_000 | computation | Reference Data From Materials Project: {formula:Sc(AlC)3,spaceGroup:P6_3mc,id:mp-568400} |
| RD_905903243729_000 | computation | Reference Data From Materials Project: {formula:Ce2CdPd2,spaceGroup:P4/mbm,id:mp-11965} |
| RD_905922844864_000 | computation | Reference Data From Materials Project: {formula:Si5P6O25,spaceGroup:R-3,id:mp-3273} |
| RD_905934231756_000 | computation | Reference Data From Materials Project: {formula:KPt2Se3,spaceGroup:R-3m,id:mp-14796} |
| RD_905940758159_000 | computation | Reference Data From Materials Project: {formula:La2Mg17,spaceGroup:P6_3/mmc,id:mp-30752} |
| RD_905941031072_000 | computation | Reference Data From Materials Project: {formula:Li3V2(PO4)3,spaceGroup:Ia-3d,id:mp-761336} |
| RD_905960083606_000 | computation | Reference Data From Materials Project: {formula:WBr4O,spaceGroup:I4/m,id:mp-32536} |
| RD_905971007396_000 | computation | Reference Data From Materials Project: {formula:Li(MoO2)2,spaceGroup:C2/c,id:mp-25576} |
| RD_905971152676_000 | computation | Reference Data From Materials Project: {formula:TmHfRu2,spaceGroup:Fm-3m,id:mp-865215} |
| RD_905979853916_000 | computation | Reference Data From Materials Project: {formula:LiFe5O8,spaceGroup:F-43m,id:mp-773317} |
| RD_905995772583_000 | computation | Reference Data From Materials Project: {formula:BeH4NF3,spaceGroup:P2_12_12_1,id:mp-723049} |
| RD_906000873103_000 | computation | Reference Data From Materials Project: {formula:KSiBiS4,spaceGroup:P2_1/c,id:mp-866651} |