An item of "reference data" is an experimental result or a high-accuracy computation (such as using density functional theory (DFT)) for a material property defined in OpenKIM for a particular system (e.g. the {111} surface energy of fcc Cu). Click for more information.
Choose from the tab above to sort the models in different ways.
| Reference Data | Data Method | Description |
|---|---|---|
| RD_906042977886_000 | computation | Reference Data From Materials Project: {formula:CsCaH3,spaceGroup:Pm-3m,id:mp-644203} |
| RD_906043102909_000 | computation | Reference Data From Materials Project: {formula:ReRuCl2,spaceGroup:Fm-3m,id:mp-631417} |
| RD_906059618159_000 | computation | Reference Data From Materials Project: {formula:NaMn3P3(HO6)2,spaceGroup:C2/c,id:mp-25705} |
| RD_906090488183_000 | computation | Reference Data From Materials Project: {formula:Li4Ge5O12,spaceGroup:P-1,id:mp-28623} |
| RD_906091572327_000 | computation | Reference Data From Materials Project: {formula:U3Co2Ge7,spaceGroup:Cmmm,id:mp-20447} |
| RD_906104752184_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:Pnma,id:mp-768341} |
| RD_906114420630_000 | computation | MnO in AFLOW crystal prototype A2B3_cI80_206_ad_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_906138584892_000 | computation | Reference Data From Materials Project: {formula:Sm2Zr2O7,spaceGroup:Fd-3m,id:mp-4408} |
| RD_906146008500_000 | computation | Reference Data From Materials Project: {formula:Eu5P3ClO12,spaceGroup:P6_3/m,id:mp-647532} |
| RD_906149437417_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_906164696637_000 | computation | Reference Data From Materials Project: {formula:KNiF3,spaceGroup:Pm-3m,id:mp-560976} |
| RD_906172280876_000 | computation | PtV 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_906178221039_000 | computation | Reference Data From Materials Project: {formula:YZn,spaceGroup:Pm-3m,id:mp-2516} |
| RD_906193656179_000 | computation | Reference Data From Materials Project: {formula:SrIn6Cu7,spaceGroup:Cmcm,id:mp-680813} |
| RD_906203965642_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Mg, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-973364) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_906234004221_000 | computation | Reference Data From Materials Project: {formula:Na3Sr3GaP4,spaceGroup:P6_3mc,id:mp-10096} |
| RD_906243200671_000 | computation | CeO in AFLOW crystal prototype A2B3_mC10_12_i_ai. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_906254606670_000 | computation | Reference Data From Materials Project: {formula:Ti2Sn,spaceGroup:P6_3/mmc,id:mp-30875} |
| RD_906258458574_000 | computation | Reference Data From Materials Project: {formula:EuK(CuTe2)2,spaceGroup:P4mm,id:mp-624928} |
| RD_906269559164_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_906269795933_000 | computation | Reference Data From Materials Project: {formula:Tm2CuOs,spaceGroup:Fm-3m,id:mp-865306} |
| RD_906273072908_000 | computation | Reference Data From Materials Project: {formula:PbF4,spaceGroup:I4/mmm,id:mp-341} |
| RD_906291215659_000 | computation | Reference Data From Materials Project: {formula:Ga10Si2O19,spaceGroup:Cmc2_1,id:mp-768931} |
| RD_906316194720_000 | computation | Reference Data From Materials Project: {formula:Mg3BeAl8O16,spaceGroup:P6_3mc,id:mp-17313} |
| RD_906319883145_000 | computation | Reference Data From Materials Project: {formula:YbTl3,spaceGroup:Pm-3m,id:mp-570164} |
| RD_906323113693_000 | computation | Reference Data From Materials Project: {formula:Li2ZnCl4,spaceGroup:Fd-3m,id:mp-22961} |
| RD_906335348035_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_906361342888_000 | computation | Reference Data From Materials Project: {formula:Mn8O13F3,spaceGroup:P1,id:mp-850360} |
| RD_906369564585_000 | computation | BrK 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_906394213083_000 | computation | Reference Data From Materials Project: {formula:TlCuHCO4,spaceGroup:P6_3/m,id:mp-733590} |
| RD_906394996248_000 | computation | Reference Data From Materials Project: {formula:RbVI3,spaceGroup:P6_3cm,id:mp-672346} |
| RD_906397634265_000 | computation | SiTi in AFLOW crystal prototype A3B5_hP16_193_g_dg (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_906405354400_000 | computation | Reference Data From Materials Project: {formula:Ta2CrNO5,spaceGroup:Cm,id:mp-776875} |
| RD_906413307226_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_906417241224_000 | computation | Reference Data From Materials Project: {formula:SrMnBi2,spaceGroup:I4/mmm,id:mp-29207} |
| RD_906420318441_000 | computation | N in AFLOW crystal prototype A_cP8_205_c (alpha-N2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_906424286377_000 | computation | Reference Data From Materials Project: {formula:BaMgSiO4,spaceGroup:P6_3,id:mp-560186} |
| RD_906448161953_000 | computation | Reference Data From Materials Project: {formula:DyP5,spaceGroup:P2_1/m,id:mp-9850} |
| RD_906457812749_000 | computation | Reference Data From Materials Project: {formula:NbC2NCl8,spaceGroup:Cmc2_1,id:mp-864879} |
| RD_906478805174_000 | computation | Reference Data From Materials Project: {formula:Cs2SO4,spaceGroup:Pbnm,id:mp-771898} |
| RD_906485144140_000 | computation | Reference Data From Materials Project: {formula:PrCoGe3,spaceGroup:I4mm,id:mp-13125} |
| RD_906501777930_000 | computation | Reference Data From Materials Project: {formula:Y2NiRu,spaceGroup:Fm-3m,id:mp-865641} |
| RD_906518167751_000 | computation | Reference Data From Materials Project: {formula:LiLa2IrO6,spaceGroup:P2_1/c,id:mp-11992} |
| RD_906593770025_000 | computation | Reference Data From Materials Project: {formula:Ta2MnO6,spaceGroup:C2/c,id:mp-763858} |
| RD_906593857754_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_367158124393_000 and ClusterEnergyAndForces_4atom_Si__TE_367158124393_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_906605616044_000 | computation | Reference Data From Materials Project: {formula:YbO,spaceGroup:Fm-3m,id:mp-1216} |
| RD_906622375541_000 | computation | Reference Data From Materials Project: {formula:HoIn,spaceGroup:Pm-3m,id:mp-30728} |
| RD_906629212430_000 | computation | Reference Data From Materials Project: {formula:P6Pb5O11,spaceGroup:P1,id:mp-676213} |
| RD_906630760450_000 | computation | Reference Data From Materials Project: {formula:Li2CuSnO4,spaceGroup:Imma,id:mp-756431} |
| RD_906630765777_000 | computation | Reference Data From Materials Project: {formula:LiNi(PO3)3,spaceGroup:P2_12_12_1,id:mp-863900} |
| RD_906632529218_000 | computation | Reference Data From Materials Project: {formula:Eu,spaceGroup:P6_3/mmc,id:mp-21462} |
| RD_906636087550_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn2Sb(PO4)6,spaceGroup:R3,id:mp-776000} |
| RD_906643480583_000 | computation | Reference Data From Materials Project: {formula:Er3TaO7,spaceGroup:Pnma,id:mp-773067} |
| RD_906655521813_000 | computation | Reference Data From Materials Project: {formula:PrGaCo,spaceGroup:Pmnb,id:mp-623261} |
| RD_906685013128_000 | computation | Reference Data From Materials Project: {formula:YSi2Rh3,spaceGroup:P6/mmm,id:mp-30028} |
| RD_906687447831_000 | computation | Reference Data From Materials Project: {formula:LuGaCu2,spaceGroup:Fm-3m,id:mp-865806} |
| RD_906710260880_000 | computation | Reference Data From Materials Project: {formula:LiScSi,spaceGroup:F-43m,id:mp-962070} |
| RD_906711524331_000 | computation | Reference Data From Materials Project: {formula:Li3(CrS2)4,spaceGroup:R3m,id:mp-755947} |
| RD_906719606561_000 | computation | Reference Data From Materials Project: {formula:Ba8Bi4H2O,spaceGroup:I4/mmm,id:mp-865213} |
| RD_906721076261_000 | computation | Reference Data From Materials Project: {formula:Li7Nb8O24,spaceGroup:P-1,id:mp-686097} |
| RD_906728578392_000 | computation | Reference Data From Materials Project: {formula:Na2B2S5,spaceGroup:Pmcn,id:mp-29411} |
| RD_906733176626_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_940304088843_000 and ClusterEnergyAndForces_4atom_Si__TE_940304088843_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_906774301312_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:P-1,id:mp-780499} |
| RD_906776406113_000 | computation | Reference Data From Materials Project: {formula:Cu3(OF)2,spaceGroup:P2_1/c,id:mp-760179} |
| RD_906794332998_000 | computation | Reference Data From Materials Project: {formula:CuSb2(XeF5)4,spaceGroup:I-4,id:mp-554497} |
| RD_906795850356_000 | computation | Cl 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_906797688594_000 | computation | Reference Data From Materials Project: {formula:Zn8B4H3O15F,spaceGroup:P2_1,id:mp-676956} |
| RD_906813224411_000 | computation | Reference Data From Materials Project: {formula:CeSnAu,spaceGroup:P6_3mc,id:mp-11081} |
| RD_906834426118_000 | computation | HgTe in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_906877004644_000 | computation | AlPt in AFLOW crystal prototype AB3_tP16_127_f_egh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_906882300796_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3(P2O7)2,spaceGroup:P-1,id:mp-759938} |
| RD_906891974285_000 | computation | Reference Data From Materials Project: {formula:V2P,spaceGroup:Pmnb,id:mp-20541} |
| RD_906914680542_000 | computation | Reference Data From Materials Project: {formula:LiCaCoF6,spaceGroup:P-31c,id:mp-555529} |
| RD_906916545457_000 | computation | Reference Data From Materials Project: {formula:Na3Li3Sc2F12,spaceGroup:Ia-3d,id:mp-14023} |
| RD_906924283691_000 | computation | Reference Data From Materials Project: {formula:LiLa5Ti8O24,spaceGroup:Pm,id:mp-557492} |
| RD_906940432480_000 | computation | Reference Data From Materials Project: {formula:ScHg,spaceGroup:Pm-3m,id:mp-11471} |
| RD_906942261313_000 | computation | Reference Data From Materials Project: {formula:Y2Sn5Rh3,spaceGroup:Ccm2_1,id:mp-30864} |
| RD_906942600944_000 | computation | Reference Data From Materials Project: {formula:U12O19,spaceGroup:P3m1,id:mp-684907} |
| RD_906960167908_000 | computation | Reference Data From Materials Project: {formula:K2MnP2O7,spaceGroup:P2_1/c,id:mp-566784} |
| RD_906977893509_000 | computation | Reference Data From Materials Project: {formula:Zr4Fe4Si7,spaceGroup:I4/mmm,id:mp-17435} |
| RD_907015262162_000 | computation | Reference Data From Materials Project: {formula:SnS,spaceGroup:Ccmm,id:mp-1379} |
| RD_907026537542_000 | computation | Reference Data From Materials Project: {formula:V3Au,spaceGroup:Pm-3m,id:mp-570698} |
| RD_907029788821_000 | computation | Reference Data From Materials Project: {formula:Al2SnCl6O,spaceGroup:P2_1/c,id:mp-560633} |
| RD_907035101681_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_907050400662_000 | computation | Li in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_907069781140_000 | computation | Reference Data From Materials Project: {formula:Rb3Sb,spaceGroup:Fm-3m,id:mp-33018} |
| RD_907115501141_000 | computation | Reference Data From Materials Project: {formula:Nd(CoB)4,spaceGroup:P4_2/n,id:mp-581471} |
| RD_907133556713_000 | computation | Reference Data From Materials Project: {formula:YCo,spaceGroup:R-3m,id:mp-865373} |
| RD_907161737419_000 | computation | Reference Data From Materials Project: {formula:Na6Mn2C4SO16,spaceGroup:Fd3,id:mp-770525} |
| RD_907182116159_000 | computation | Reference Data From Materials Project: {formula:La(SiPd)2,spaceGroup:I4/mmm,id:mp-4954} |
| RD_907229519390_000 | computation | Reference Data From Materials Project: {formula:Na4Ge9O20,spaceGroup:I4_1/a,id:mp-3153} |
| RD_907272140292_000 | computation | Reference Data From Materials Project: {formula:Y2ZnIn,spaceGroup:Fm-3m,id:mp-865671} |
| RD_907294292054_000 | computation | Reference Data From Materials Project: {formula:BaNd2NiO5,spaceGroup:Immm,id:mp-18763} |
| RD_907304355329_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:Pm,id:mp-674981} |
| RD_907318068267_000 | computation | Reference Data From Materials Project: {formula:Ga2RuRh,spaceGroup:Fm-3m,id:mp-867292} |
| RD_907338638470_000 | computation | Reference Data From Materials Project: {formula:Cu12As4S13,spaceGroup:I-43m,id:mp-504753} |
| RD_907339184705_000 | computation | Reference Data From Materials Project: {formula:In(TeMo)3,spaceGroup:P6_3/m,id:mp-22061} |
| RD_907350831308_000 | computation | Reference Data From Materials Project: {formula:Li3Sb3(PO4)4,spaceGroup:P2_1,id:mp-759918} |
| RD_907378363659_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Cs, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-11832) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_907383643566_000 | computation | Reference Data From Materials Project: {formula:BiBPbO4,spaceGroup:P2_1/c,id:mp-556601} |
| RD_907384522451_000 | computation | CaSi in AFLOW crystal prototype AB_oC8_63_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': 0} |
| RD_907388483006_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_907390255732_000 | computation | Reference Data From Materials Project: {formula:NdCrS3,spaceGroup:Pmnb,id:mp-15931} |
| RD_907402422127_000 | computation | Reference Data From Materials Project: {formula:LiMn2F7,spaceGroup:P2_1/c,id:mp-765266} |
| RD_907419574742_000 | computation | Reference Data From Materials Project: {formula:CaGe2,spaceGroup:P6_3mc,id:mp-13286} |
| RD_907434173391_000 | computation | Reference Data From Materials Project: {formula:Na9Fe3P8O29,spaceGroup:P-3c1,id:mp-764194} |
| RD_907456400022_000 | computation | Reference Data From Materials Project: {formula:GaFe2Co,spaceGroup:Fm-3m,id:mp-636212} |
| RD_907463754932_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-779180} |
| RD_907464801665_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(PO4)2,spaceGroup:Pnm2_1,id:mp-764639} |
| RD_907478276223_000 | computation | Reference Data From Materials Project: {formula:VGaRu2,spaceGroup:Fm-3m,id:mp-865586} |
| RD_907481781163_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_354758871418_000 and ClusterEnergyAndForces_6atom_Si__TE_354758871418_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_907505146181_000 | computation | Reference Data From Materials Project: {formula:Zn3P2(H2O3)4,spaceGroup:Pnma,id:mp-706444} |
| RD_907547130367_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3CoO8,spaceGroup:R-3m,id:mp-767942} |
| RD_907564820428_000 | computation | Reference Data From Materials Project: {formula:Cr3(CuO6)2,spaceGroup:Pbcn,id:mp-773346} |
| RD_907573283443_000 | computation | Reference Data From Materials Project: {formula:PaO2,spaceGroup:P4_2/mnm,id:mp-862855} |
| RD_907590265134_000 | computation | Reference Data From Materials Project: {formula:Mn2NbFe3(PO4)6,spaceGroup:R3,id:mp-775988} |
| RD_907592375982_000 | computation | Reference Data From Materials Project: {formula:Fe2O3,spaceGroup:Ia3,id:mp-686969} |
| RD_907637623443_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cu3(WO8)2,spaceGroup:Cm,id:mp-853212} |
| RD_907639837511_000 | computation | Reference Data From Materials Project: {formula:EuZrO3,spaceGroup:Pm-3m,id:mp-771055} |
| RD_907649226271_000 | computation | Reference Data From Materials Project: {formula:Cs4KLiGa2F12,spaceGroup:R-3m,id:mp-15079} |
| RD_907652741839_000 | computation | Reference Data From Materials Project: {formula:Ho3ReO7,spaceGroup:C222_1,id:mp-558969} |
| RD_907671525710_000 | computation | Reference Data From Materials Project: {formula:Mn(HO)2,spaceGroup:P3m1,id:mp-625668} |
| RD_907673185331_000 | computation | Reference Data From Materials Project: {formula:ScPS4,spaceGroup:P-1,id:mp-6999} |
| RD_907677249719_000 | computation | Reference Data From Materials Project: {formula:NpN,spaceGroup:Fm-3m,id:mp-2596} |
| RD_907679072473_000 | computation | OSi in AFLOW crystal prototype A2B_oP24_54_acde_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_907685349774_000 | computation | Reference Data From Materials Project: {formula:Fe,spaceGroup:P6_3/mmc,id:mp-136} |
| RD_907690950823_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(Si2O5)3,spaceGroup:Cc,id:mp-761452} |
| RD_907698507396_000 | computation | Reference Data From Materials Project: {formula:Eu(HO)3,spaceGroup:P6_3/m,id:mp-625467} |
| RD_907706200566_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_829867171043_000 and ClusterEnergyAndForces_6atom_Si__TE_829867171043_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_907721406641_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti13O22,spaceGroup:Cmce,id:mp-28917} |
| RD_907729993057_000 | computation | Reference Data From Materials Project: {formula:Mg3V2(SiO4)3,spaceGroup:Ia-3d,id:mp-19573} |
| RD_907737469085_000 | computation | Reference Data From Materials Project: {formula:Sm2O3,spaceGroup:C2/m,id:mp-1745} |
| RD_907742931798_000 | computation | Reference Data From Materials Project: {formula:Tm2Ni17,spaceGroup:P6_3/mmc,id:mp-11527} |
| RD_907755184238_000 | computation | Reference Data From Materials Project: {formula:Li2Co2(CO3)3,spaceGroup:P1,id:mp-763157} |
| RD_907769776301_000 | computation | Reference Data From Materials Project: {formula:Ba2Nd2Fe4O11,spaceGroup:Cmmm,id:mp-704634} |
| RD_907770338612_000 | computation | Reference Data From Materials Project: {formula:BaH8PtC4(NO)4,spaceGroup:C2/c,id:mp-720842} |
| RD_907774714345_000 | computation | Reference Data From Materials Project: {formula:LiCo(CO3)2,spaceGroup:Cc,id:mp-762401} |
| RD_907776624064_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Nb2Co3O16,spaceGroup:P1,id:mp-763519} |
| RD_907793090063_000 | computation | Reference Data From Materials Project: {formula:BaLaNiRuO6,spaceGroup:I-4,id:mp-622618} |
| RD_907807600870_000 | computation | Reference Data From Materials Project: {formula:Lu3Sb5O12,spaceGroup:I-43m,id:mp-768483} |
| RD_907811433398_000 | computation | Reference Data From Materials Project: {formula:Ti(SO4)2,spaceGroup:R3,id:mp-775149} |
| RD_907837855297_000 | computation | Reference Data From Materials Project: {formula:Li5(FeO2)4,spaceGroup:R3m,id:mp-849694} |
| RD_907849041889_000 | computation | Reference Data From Materials Project: {formula:Li6Fe(BO3)3,spaceGroup:P2_1/c,id:mp-772525} |
| RD_907855376141_000 | computation | CrO in AFLOW crystal prototype A2B3_hR10_167_c_e (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_907856847282_000 | computation | Reference Data From Materials Project: {formula:BH2CO,spaceGroup:C2/c,id:mp-696298} |
| RD_907921123962_000 | computation | Reference Data From Materials Project: {formula:SmTlO2,spaceGroup:P6_3/mmc,id:mp-755128} |
| RD_907921538282_000 | computation | Reference Data From Materials Project: {formula:Mn3ZnN,spaceGroup:Pm-3m,id:mp-15805} |
| RD_907921625276_000 | computation | Reference Data From Materials Project: {formula:Ba7Al10,spaceGroup:R-3m,id:mp-570400} |
| RD_907929356892_000 | computation | Reference Data From Materials Project: {formula:K2LaNb5O15,spaceGroup:P4/mbm,id:mp-559549} |
| RD_907950775610_000 | computation | Reference Data From Materials Project: {formula:YbCaInS4,spaceGroup:Pcmn,id:mp-541277} |
| RD_907951164304_000 | computation | Reference Data From Materials Project: {formula:Cd2Re2O7,spaceGroup:Fd-3m,id:mp-16783} |
| RD_907968024153_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:I4_1/amd,id:mp-555700} |
| RD_907991634193_000 | computation | Reference Data From Materials Project: {formula:Cd2AsO4F,spaceGroup:C2/c,id:mp-541677} |
| RD_907991901483_000 | computation | Reference Data From Materials Project: {formula:KH(IO3)2,spaceGroup:P2_1/c,id:mp-766021} |
| RD_908012403127_000 | computation | Reference Data From Materials Project: {formula:Li3V2CoO6,spaceGroup:C2/m,id:mp-773287} |
| RD_908013847988_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7631} |
| RD_908029655324_000 | computation | Reference Data From Materials Project: {formula:DyCd,spaceGroup:Pm-3m,id:mp-770} |
| RD_908043389351_000 | computation | Reference Data From Materials Project: {formula:LiMnTe2,spaceGroup:P3m1,id:mp-12681} |
| RD_908067606565_000 | computation | Reference Data From Materials Project: {formula:Ce5C2Cl9,spaceGroup:P-1,id:mp-657985} |
| RD_908088797235_000 | computation | Reference Data From Materials Project: {formula:Na6Cu2C4SO16,spaceGroup:Fd3,id:mp-780565} |
| RD_908090388893_000 | computation | Reference Data From Materials Project: {formula:SmBRh3,spaceGroup:Pm-3m,id:mp-4982} |
| RD_908099079648_000 | computation | Reference Data From Materials Project: {formula:EuYb2Se4,spaceGroup:Pmnb,id:mp-645707} |
| RD_908099307130_000 | computation | Reference Data From Materials Project: {formula:Sr3Rh2O7,spaceGroup:Ccce,id:mp-753070} |
| RD_908137024159_000 | computation | Reference Data From Materials Project: {formula:BaYF5,spaceGroup:C2/c,id:mp-757176} |
| RD_908140979997_000 | computation | Reference Data From Materials Project: {formula:Ti3Os,spaceGroup:Fm-3m,id:mp-865899} |
| RD_908145729929_000 | computation | Reference Data From Materials Project: {formula:Li9Ti7Nb5O30,spaceGroup:P3,id:mp-767497} |
| RD_908153380430_000 | computation | Reference Data From Materials Project: {formula:Sr3LiTa4(O6F)2,spaceGroup:R-3m,id:mp-756170} |
| RD_908159820488_000 | computation | Reference Data From Materials Project: {formula:Nd(C2N3)3,spaceGroup:Ccmm,id:mp-31320} |
| RD_908188604553_000 | computation | Reference Data From Materials Project: {formula:CdGeP2,spaceGroup:I-42d,id:mp-3668} |
| RD_908194133986_000 | computation | Reference Data From Materials Project: {formula:NbP,spaceGroup:I4_1md,id:mp-9339} |
| RD_908222455655_000 | computation | Reference Data From Materials Project: {formula:V2O5,spaceGroup:P2/c,id:mp-849565} |
| RD_908245700773_000 | computation | CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_908264109973_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P6_422,id:mp-773320} |
| RD_908296603720_000 | computation | Reference Data From Materials Project: {formula:Co3(OF2)2,spaceGroup:Pn2_1m,id:mp-763243} |
| RD_908347393873_000 | computation | Reference Data From Materials Project: {formula:Tl2CN2,spaceGroup:P-1,id:mp-570443} |
| RD_908372199993_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-10281} |
| RD_908402671209_000 | computation | Reference Data From Materials Project: {formula:V2Pb3O8,spaceGroup:C2,id:mp-25142} |
| RD_908423899293_000 | computation | Reference Data From Materials Project: {formula:Ho2(SeO4)3,spaceGroup:R-3c,id:mp-771136} |
| RD_908431344787_000 | computation | Reference Data From Materials Project: {formula:BaTe2Mo2(HO6)2,spaceGroup:P2_12_12_1,id:mp-601830} |
| RD_908442857738_000 | computation | Reference Data From Materials Project: {formula:TlSn2Br5,spaceGroup:I4/mcm,id:mp-568244} |
| RD_908447469821_000 | computation | Reference Data From Materials Project: {formula:PmI3,spaceGroup:P6_3/mmc,id:mp-863695} |
| RD_908448941128_000 | computation | Reference Data From Materials Project: {formula:Zr2P2O9,spaceGroup:C2/m,id:mp-560358} |
| RD_908464909139_000 | computation | Reference Data From Materials Project: {formula:DyThTc2,spaceGroup:Fm-3m,id:mp-866011} |
| RD_908466080160_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_456277203492_000 and ClusterEnergyAndForces_3atom_Si__TE_456277203492_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_908473501829_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pm2_1n,id:mp-777891} |
| RD_908480876783_000 | computation | Reference Data From Materials Project: {formula:Cs2CO3,spaceGroup:P2_1/c,id:mp-616458} |
| RD_908490737984_000 | computation | Reference Data From Materials Project: {formula:BaCa2I6,spaceGroup:P2_1/c,id:mp-766332} |
| RD_908501534460_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)3,spaceGroup:P1,id:mp-762717} |
| RD_908520451457_000 | computation | Reference Data From Materials Project: {formula:GdCBr,spaceGroup:C2/m,id:mp-28755} |
| RD_908536287840_000 | computation | Reference Data From Materials Project: {formula:CsFeF3,spaceGroup:P6_3/mmc,id:mp-555302} |
| RD_908540803284_000 | computation | Reference Data From Materials Project: {formula:Yb2LiIr,spaceGroup:Fm-3m,id:mp-864759} |
| RD_908543467205_000 | computation | Reference Data From Materials Project: {formula:Hg3AsClO4,spaceGroup:P2_13,id:mp-23644} |
| RD_908568468367_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_282608073336_000 and ClusterEnergyAndForces_6atom_Si__TE_282608073336_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_908656107928_000 | computation | Reference Data From Materials Project: {formula:Cd(CN)2,spaceGroup:P4_2nm,id:mp-34656} |
| RD_908658610363_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P31c,id:mp-31777} |
| RD_908668231295_000 | computation | Reference Data From Materials Project: {formula:GdBRh3,spaceGroup:Pm-3m,id:mp-19840} |
| RD_908672658833_000 | computation | Reference Data From Materials Project: {formula:GdTiGe,spaceGroup:I4/mmm,id:mp-20070} |
| RD_908710809427_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:Pna2_1,id:mp-761726} |
| RD_908714507118_000 | computation | Reference Data From Materials Project: {formula:Yb2C(NO)2,spaceGroup:P-3m1,id:mp-13041} |
| RD_908721156352_000 | computation | Reference Data From Materials Project: {formula:V2Fe3Te(PO4)6,spaceGroup:R3,id:mp-764871} |
| RD_908722754896_000 | computation | Reference Data From Materials Project: {formula:MnSbO4,spaceGroup:P2/m,id:mp-771676} |
| RD_908734397611_000 | computation | Reference Data From Materials Project: {formula:Co2N,spaceGroup:Pmnn,id:mp-22631} |
| RD_908735850793_000 | computation | Reference Data From Materials Project: {formula:Tm3(CuSn)4,spaceGroup:C2/m,id:mp-573877} |
| RD_908736734720_000 | computation | TeZn in AFLOW crystal prototype AB_hP6_152_a_b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_908743979263_000 | computation | Reference Data From Materials Project: {formula:Ce3(Si3Pd10)2,spaceGroup:Fm-3m,id:mp-662609} |
| RD_908747166436_000 | computation | Reference Data From Materials Project: {formula:NaSb3F10,spaceGroup:P6_3,id:mp-27573} |
| RD_908754920093_000 | computation | Reference Data From Materials Project: {formula:AlO3,spaceGroup:R-3c,id:mp-35200} |
| RD_908756784547_000 | computation | Reference Data From Materials Project: {formula:Li10V(SiO5)2,spaceGroup:C2/m,id:mp-765994} |
| RD_908760449487_000 | computation | Reference Data From Materials Project: {formula:Li5NiOF5,spaceGroup:P3m1,id:mp-765877} |
| RD_908763805754_000 | computation | Reference Data From Materials Project: {formula:Mn(CuCl2)2,spaceGroup:Cm2m,id:mp-675163} |
| RD_908769279106_000 | computation | Reference Data From Materials Project: {formula:MgAl10O16,spaceGroup:R3m,id:mp-757911} |
| RD_908775732144_000 | computation | Reference Data From Materials Project: {formula:InRh,spaceGroup:Pm-3m,id:mp-899} |
| RD_908793488092_000 | computation | Reference Data From Materials Project: {formula:H3BrO,spaceGroup:R3m,id:mp-625509} |
| RD_908798773237_000 | computation | Reference Data From Materials Project: {formula:BaZnSi,spaceGroup:P6_3/mmc,id:mp-31147} |
| RD_908834742959_000 | computation | Reference Data From Materials Project: {formula:TiCr2,spaceGroup:P6_3/mmc,id:mp-1589} |
| RD_908847247108_000 | computation | Reference Data From Materials Project: {formula:Ag2PS3,spaceGroup:P2_1/c,id:mp-558469} |
| RD_908848524788_000 | computation | Reference Data From Materials Project: {formula:BaCaGe,spaceGroup:Pmnb,id:mp-16252} |
| RD_908850134664_000 | computation | Reference Data From Materials Project: {formula:Sr2Cu(BiO3)2,spaceGroup:Cccm,id:mp-555827} |
| RD_908858550203_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_922620424963_000 and ClusterEnergyAndForces_6atom_Si__TE_922620424963_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_908874429879_000 | computation | Reference Data From Materials Project: {formula:LiHo2Tc,spaceGroup:Fm-3m,id:mp-867289} |
| RD_908890909331_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:Pm-3m,id:mp-3136} |
| RD_908905062873_000 | computation | Reference Data From Materials Project: {formula:ZrFeF6,spaceGroup:Fm-3m,id:mp-554971} |
| RD_908923101297_000 | computation | Reference Data From Materials Project: {formula:NiAs,spaceGroup:Ccm2_1,id:mp-590} |
| RD_908930378652_000 | computation | Reference Data From Materials Project: {formula:Li2TiCr(PO4)3,spaceGroup:P2_1/c,id:mp-705887} |
| RD_908936812402_000 | computation | Reference Data From Materials Project: {formula:KHo(PO3)4,spaceGroup:C2/c,id:mp-554505} |
| RD_908958545593_000 | computation | Reference Data From Materials Project: {formula:TiCdHg2,spaceGroup:P4/mmm,id:mp-11300} |
| RD_908975369977_000 | computation | Reference Data From Materials Project: {formula:TiOF,spaceGroup:Pmnm,id:mp-753059} |
| RD_908978551526_000 | computation | Reference Data From Materials Project: {formula:NaZnSiHO4,spaceGroup:P2_12_12_1,id:mp-699219} |
| RD_909002565033_000 | computation | Reference Data From Materials Project: {formula:TiMnCo2,spaceGroup:Fm-3m,id:mp-865537} |
| RD_909003519139_000 | computation | Reference Data From Materials Project: {formula:V9O17,spaceGroup:P1,id:mp-716723} |
| RD_909033319275_000 | computation | Reference Data From Materials Project: {formula:YbBa2SbO6,spaceGroup:Fm-3m,id:mp-14223} |
| RD_909045392963_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Ia3,id:mp-168} |
| RD_909052627334_000 | computation | BeO in AFLOW crystal prototype AB_tP8_136_f_g (betaBeO). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_909055683528_000 | computation | Reference Data From Materials Project: {formula:Cu2Hg2SF6,spaceGroup:Fd-3m,id:mp-6820} |
| RD_909069626813_000 | computation | Reference Data From Materials Project: {formula:Sm3OsO7,spaceGroup:Pc2_1n,id:mp-555639} |
| RD_909069659857_000 | computation | Reference Data From Materials Project: {formula:LiMn2OF3,spaceGroup:Im2m,id:mp-763454} |
| RD_909081357413_000 | computation | Reference Data From Materials Project: {formula:NpSnIr,spaceGroup:P-62m,id:mp-20314} |
| RD_909109537617_000 | computation | Reference Data From Materials Project: {formula:CuO2,spaceGroup:Pmmm,id:mp-705439} |
| RD_909110585454_000 | computation | Reference Data From Materials Project: {formula:Na4SnH32(SeO4)4,spaceGroup:P2_1/m,id:mp-762089} |
| RD_909138135179_000 | computation | Reference Data From Materials Project: {formula:SmCrO4,spaceGroup:I4_1/amd,id:mp-18956} |
| RD_909173086480_000 | computation | Reference Data From Materials Project: {formula:RbHgF3,spaceGroup:Pm-3m,id:mp-7482} |
| RD_909202064629_000 | computation | Reference Data From Materials Project: {formula:Th(Al2Fe)4,spaceGroup:I4/mmm,id:mp-4703} |
| RD_909211240467_000 | computation | Reference Data From Materials Project: {formula:SbTe,spaceGroup:P-3m1,id:mp-7716} |
| RD_909213237998_000 | computation | Reference Data From Materials Project: {formula:Ga4SiO8,spaceGroup:C2/m,id:mp-755053} |
| RD_909217931930_000 | computation | Reference Data From Materials Project: {formula:Th2Fe7,spaceGroup:P6_3/mmc,id:mp-30639} |
| RD_909223679762_000 | computation | Reference Data From Materials Project: {formula:SrVSi2O7,spaceGroup:Ccmm,id:mp-19296} |
| RD_909224995230_000 | computation | Reference Data From Materials Project: {formula:VH20C2S2N6O13,spaceGroup:P-1,id:mp-744098} |
| RD_909262477181_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pt, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-126) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_909279302844_000 | computation | Reference Data From Materials Project: {formula:LaHg3,spaceGroup:P6_3/mmc,id:mp-862332} |
| RD_909294044323_000 | computation | Reference Data From Materials Project: {formula:Mg2PdPt,spaceGroup:Fm-3m,id:mp-864975} |
| RD_909297622145_000 | computation | Reference Data From Materials Project: {formula:Ho2Si2O7,spaceGroup:Pcmn,id:mp-18662} |
| RD_909313958930_000 | computation | Reference Data From Materials Project: {formula:FeCuS2,spaceGroup:P3m1,id:mp-753211} |
| RD_909328101998_000 | computation | Reference Data From Materials Project: {formula:Sc3Tc,spaceGroup:P6_3/mmc,id:mp-861889} |
| RD_909331498429_000 | computation | Reference Data From Materials Project: {formula:BiTeI,spaceGroup:P3m1,id:mp-22965} |
| RD_909340222573_000 | computation | Reference Data From Materials Project: {formula:Ba8Nb6CoO24,spaceGroup:P-3m1,id:mp-640790} |
| RD_909342638639_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_931954380557_000 and ClusterEnergyAndForces_3atom_Si__TE_931954380557_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_909357174828_000 | computation | Reference Data From Materials Project: {formula:TiAlFe2,spaceGroup:Fm-3m,id:mp-31187} |
| RD_909362653906_000 | computation | Reference Data From Materials Project: {formula:Ti4AlN3,spaceGroup:P6_3/mmc,id:mp-568934} |
| RD_909417579922_000 | computation | Reference Data From Materials Project: {formula:Ba4P3,spaceGroup:Pmcb,id:mp-28823} |
| RD_909456542031_000 | computation | Reference Data From Materials Project: {formula:NiAgO2,spaceGroup:P6_3/mmc,id:mp-19284} |
| RD_909467181800_000 | computation | Reference Data From Materials Project: {formula:CsLu2Cu3Se5,spaceGroup:Cmcm,id:mp-581696} |
| RD_909480390003_000 | computation | Reference Data From Materials Project: {formula:Pr3Te4,spaceGroup:I-43d,id:mp-2127} |
| RD_909482974330_000 | computation | Reference Data From Materials Project: {formula:Cr3B7BrO13,spaceGroup:F-43c,id:mp-25743} |
| RD_909483891583_000 | computation | Reference Data From Materials Project: {formula:Be2CoNi,spaceGroup:Fm-3m,id:mp-867271} |
| RD_909503280811_000 | computation | Reference Data From Materials Project: {formula:KAl(SiO3)2,spaceGroup:I4_1/a,id:mp-554433} |
| RD_909520896307_000 | computation | Reference Data From Materials Project: {formula:Ba6CaI14,spaceGroup:Cmce,id:mp-766330} |
| RD_909525140046_000 | computation | Reference Data From Materials Project: {formula:MgCuBi,spaceGroup:F-43m,id:mp-30449} |
| RD_909541895607_000 | computation | Reference Data From Materials Project: {formula:Tl2Cd2(SO4)3,spaceGroup:P2_13,id:mp-6067} |
| RD_909544661241_000 | computation | Reference Data From Materials Project: {formula:Hg2W2O7,spaceGroup:P-1,id:mp-771222} |
| RD_909550900308_000 | computation | Reference Data From Materials Project: {formula:YbInHg2,spaceGroup:Fm-3m,id:mp-865790} |
| RD_909553798826_000 | computation | Reference Data From Materials Project: {formula:Ba4Cl6O,spaceGroup:P6_3mc,id:mp-23063} |
| RD_909555955260_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_909557034639_000 | computation | Reference Data From Materials Project: {formula:ErTlPd,spaceGroup:P-62m,id:mp-30609} |
| RD_909602787304_000 | computation | Reference Data From Materials Project: {formula:Ho2RuOs,spaceGroup:Fm-3m,id:mp-866110} |
| RD_909604082640_000 | computation | Reference Data From Materials Project: {formula:TbC2,spaceGroup:I4/mmm,id:mp-2119} |
| RD_909613678575_000 | computation | Reference Data From Materials Project: {formula:Hg2BrN,spaceGroup:P6_3/mmc,id:mp-23354} |
| RD_909642391283_000 | computation | Reference Data From Materials Project: {formula:PrAl4,spaceGroup:I4/mmm,id:mp-2336} |
| RD_909649424774_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:P-31m,id:mp-754212} |
| RD_909650531798_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4F,spaceGroup:P-1,id:mp-504104} |
| RD_909652304612_000 | computation | Reference Data From Materials Project: {formula:LiMn(PO3)3,spaceGroup:Pbcm,id:mp-762724} |
| RD_909663745785_000 | computation | Reference Data From Materials Project: {formula:BaCu9Ge4,spaceGroup:I4/mcm,id:mp-11145} |
| RD_909666194687_000 | computation | Reference Data From Materials Project: {formula:K5Th(PS4)3,spaceGroup:P2_1/c,id:mp-628680} |
| RD_909667696340_000 | computation | Reference Data From Materials Project: {formula:LiZr2(PO4)3,spaceGroup:P-1,id:mp-759280} |
| RD_909675848042_000 | computation | Reference Data From Materials Project: {formula:Sr(AsO3)2,spaceGroup:P-31m,id:mp-754118} |
| RD_909695399553_000 | computation | Reference Data From Materials Project: {formula:SrLuCuS3,spaceGroup:Cmcm,id:mp-13189} |
| RD_909704911378_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:C2/c,id:mp-759071} |
| RD_909709783320_000 | computation | Reference Data From Materials Project: {formula:LiMn3(P3O10)2,spaceGroup:C222_1,id:mp-763663} |
| RD_909712244788_000 | computation | Reference Data From Materials Project: {formula:Ce3Te4,spaceGroup:I-43d,id:mp-22422} |
| RD_909720208681_000 | computation | Reference Data From Materials Project: {formula:Ca2FeWO6,spaceGroup:Pm2m,id:mp-623098} |
| RD_909744147786_000 | computation | Reference Data From Materials Project: {formula:Li2Ni5(PO4)4,spaceGroup:P-1,id:mp-540465} |
| RD_909745704273_000 | computation | Reference Data From Materials Project: {formula:Rb2CeCu3Te5,spaceGroup:C2/m,id:mp-581778} |
| RD_909767670529_000 | computation | Reference Data From Materials Project: {formula:Ca2PbAu2,spaceGroup:P4/mbm,id:mp-20723} |
| RD_909769934173_000 | computation | Reference Data From Materials Project: {formula:PbS,spaceGroup:Pm-3m,id:mp-21039} |
| RD_909776650890_000 | computation | Reference Data From Materials Project: {formula:H6S(NO2)2,spaceGroup:P2_12_12_1,id:mp-721268} |
| RD_909786322572_000 | computation | Reference Data From Materials Project: {formula:CsBr2F,spaceGroup:P4/mmm,id:mp-28650} |
| RD_909794989369_000 | computation | Reference Data From Materials Project: {formula:CsLi2(H2N)3,spaceGroup:Cmcm,id:mp-643288} |
| RD_909795348502_000 | computation | Reference Data From Materials Project: {formula:Li2VSiO5,spaceGroup:P2_1/c,id:mp-767449} |
| RD_909808226362_000 | computation | Reference Data From Materials Project: {formula:Ni2GeO4,spaceGroup:Fd-3m,id:mp-25100} |
| RD_909812200491_000 | computation | Reference Data From Materials Project: {formula:K2Ag4Pd3(NO2)12,spaceGroup:P2_1/c,id:mp-553936} |
| RD_909822062808_000 | computation | Reference Data From Materials Project: {formula:Na8Fe5O14,spaceGroup:P-1,id:mp-764072} |
| RD_909825413038_000 | computation | Reference Data From Materials Project: {formula:NbO,spaceGroup:Fm-3m,id:mp-2692} |
| RD_909880081611_000 | computation | Reference Data From Materials Project: {formula:NaMg3Si4O11F,spaceGroup:P-1,id:mp-695597} |
| RD_909882510240_000 | computation | Reference Data From Materials Project: {formula:Mg(FeO2)2,spaceGroup:P1,id:mp-705960} |
| RD_909882560891_000 | computation | Reference Data From Materials Project: {formula:Gd2MgGe2,spaceGroup:P4/mbm,id:mp-19945} |
| RD_909884357867_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:P1,id:mp-766657} |
| RD_909885979483_000 | computation | Reference Data From Materials Project: {formula:BaSi23,spaceGroup:Pm-3n,id:mp-30185} |
| RD_909898750708_000 | computation | Reference Data From Materials Project: {formula:La3SiBr3,spaceGroup:I4_132,id:mp-29995} |
| RD_909916230489_000 | computation | Reference Data From Materials Project: {formula:HoSb,spaceGroup:Fm-3m,id:mp-2050} |
| RD_909929370180_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:Fm-3m,id:mp-6985} |
| RD_909932672924_000 | computation | Reference Data From Materials Project: {formula:Fe4Bi2O9,spaceGroup:Pmcb,id:mp-540741} |
| RD_909955515108_000 | computation | Reference Data From Materials Project: {formula:ZrSb,spaceGroup:P2_13,id:mp-569671} |
| RD_909986822630_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3/mmc,id:mp-5496} |
| RD_909993815703_000 | computation | Reference Data From Materials Project: {formula:Pr6O11,spaceGroup:P-1,id:mp-8825} |
| RD_910026405697_000 | computation | Reference Data From Materials Project: {formula:Li5Mn8(BO3)8,spaceGroup:P1,id:mp-777661} |
| RD_910049132453_000 | computation | Reference Data From Materials Project: {formula:RhO2,spaceGroup:P4_2/mnm,id:mp-725} |
| RD_910051474710_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3Cu(PO4)6,spaceGroup:R3,id:mp-767774} |
| RD_910052710998_000 | computation | Reference Data From Materials Project: {formula:Fe(MoS2)2,spaceGroup:Cc,id:mp-542189} |
| RD_910072387334_000 | computation | Reference Data From Materials Project: {formula:Cs3Ti2Cl9,spaceGroup:P6_3/mmc,id:mp-569484} |
| RD_910073079732_000 | computation | Reference Data From Materials Project: {formula:Ag4TeO5,spaceGroup:C2/c,id:mp-554357} |
| RD_910073993187_000 | computation | Reference Data From Materials Project: {formula:SrAl2O4,spaceGroup:P2_1,id:mp-3094} |
| RD_910091301363_000 | computation | Reference Data From Materials Project: {formula:CaPtF6,spaceGroup:R-3,id:mp-8255} |
| RD_910091740539_000 | computation | Reference Data From Materials Project: {formula:NaNbO3,spaceGroup:Ccmm,id:mp-4748} |
| RD_910107001074_000 | computation | Reference Data From Materials Project: {formula:Li2V3WO8,spaceGroup:P6_3mc,id:mp-775204} |
| RD_910115462692_000 | computation | Reference Data From Materials Project: {formula:Ca(CdP)2,spaceGroup:P-3m1,id:mp-9570} |
| RD_910129815005_000 | computation | Reference Data From Materials Project: {formula:AlS2NCl6,spaceGroup:P2_1/m,id:mp-559940} |
| RD_910159201605_000 | computation | Reference Data From Materials Project: {formula:H2O,spaceGroup:P2_1,id:mp-557082} |
| RD_910210582947_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pnnm,id:mp-600026} |
| RD_910219500400_000 | computation | Reference Data From Materials Project: {formula:Na3CoO3,spaceGroup:P2_1/c,id:mp-774087} |
| RD_910221120186_000 | computation | Reference Data From Materials Project: {formula:LiVBO3,spaceGroup:P-1,id:mp-778756} |
| RD_910267592183_000 | computation | Reference Data From Materials Project: {formula:Na5P3H48C4N(O9F)3,spaceGroup:P-1,id:mp-738718} |
| RD_910272045099_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-849519} |
| RD_910286854188_000 | computation | Reference Data From Materials Project: {formula:LiMn4(PO4)3,spaceGroup:P6_3,id:mp-850993} |
| RD_910298923222_000 | computation | Reference Data From Materials Project: {formula:CaIn4Ni,spaceGroup:Ccmm,id:mp-672194} |
| RD_910322019802_000 | computation | Reference Data From Materials Project: {formula:PuAs,spaceGroup:Pm-3m,id:mp-20773} |
| RD_910324640246_000 | computation | Reference Data From Materials Project: {formula:NaCoH2C3O7,spaceGroup:P2_1/c,id:mp-762637} |
| RD_910356744693_000 | computation | Reference Data From Materials Project: {formula:K3CuPCO7,spaceGroup:P2_1/m,id:mp-772819} |
| RD_910359543214_000 | computation | Reference Data From Materials Project: {formula:Nb2Te4Cl10O,spaceGroup:P-1,id:mp-555641} |
| RD_910359833995_000 | computation | Reference Data From Materials Project: {formula:Lu(CoGe)2,spaceGroup:I4/mmm,id:mp-571552} |
| RD_910367504138_000 | computation | Reference Data From Materials Project: {formula:Tm2MgAl,spaceGroup:Fm-3m,id:mp-865356} |
| RD_910367580016_000 | computation | Reference Data From Materials Project: {formula:AlSiRu2,spaceGroup:Fm-3m,id:mp-862778} |
| RD_910369018374_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:P-1,id:mp-769998} |
| RD_910372693614_000 | computation | Reference Data From Materials Project: {formula:Si5Pt6,spaceGroup:P2_1/m,id:mp-29661} |
| RD_910374837736_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_910377943178_000 | computation | Reference Data From Materials Project: {formula:TiCl3,spaceGroup:P312,id:mp-568230} |
| RD_910396202521_000 | computation | Reference Data From Materials Project: {formula:Li2MnF5,spaceGroup:Pn2_1a,id:mp-767572} |
| RD_910403180642_000 | computation | Reference Data From Materials Project: {formula:Be2CoPt,spaceGroup:Fm-3m,id:mp-867270} |
| RD_910414051985_000 | computation | Reference Data From Materials Project: {formula:Tl6TeO12,spaceGroup:R-3,id:mp-14410} |
| RD_910418491944_000 | computation | Reference Data From Materials Project: {formula:LiLaO2,spaceGroup:P2_1/c,id:mp-756544} |
| RD_910427117158_000 | computation | Reference Data From Materials Project: {formula:SmPbAu2,spaceGroup:Fm-3m,id:mp-867985} |
| RD_910428282667_000 | computation | Reference Data From Materials Project: {formula:K4ZnH6(S2O9)2,spaceGroup:Pccn,id:mp-703836} |
| RD_910449466496_000 | computation | Reference Data From Materials Project: {formula:SrCrBi12(Mo2O17)2,spaceGroup:P2/c,id:mp-642974} |
| RD_910457514468_000 | computation | Reference Data From Materials Project: {formula:Sr2La3Ti2Cr3O15,spaceGroup:P1,id:mp-706258} |
| RD_910502164900_000 | computation | Reference Data From Materials Project: {formula:SmTlAg2,spaceGroup:Fm-3m,id:mp-867876} |
| RD_910503146598_000 | computation | Reference Data From Materials Project: {formula:Sr2FeWO6,spaceGroup:P2_1/c,id:mp-19266} |
| RD_910510627857_000 | computation | Reference Data From Materials Project: {formula:Na4Co3P4(H3O4)6,spaceGroup:P2_1/c,id:mp-735568} |
| RD_910515253889_000 | computation | Reference Data From Materials Project: {formula:VCdO3,spaceGroup:Pmcn,id:mp-566829} |
| RD_910516409399_000 | computation | Reference Data From Materials Project: {formula:VH7(CO2)4,spaceGroup:P-1,id:mp-743895} |
| RD_910522140060_000 | computation | Reference Data From Materials Project: {formula:Li2HfO3,spaceGroup:C2/m,id:mp-756597} |
| RD_910532389364_000 | computation | Reference Data From Materials Project: {formula:Nd4AlSi5(NO)7,spaceGroup:P1,id:mp-686280} |
| RD_910532698360_000 | computation | Reference Data From Materials Project: {formula:LiTiO2,spaceGroup:P1,id:mp-777167} |
| RD_910534334396_000 | computation | Vacancy Diffusion Properties from DFT Calculation: La, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-156) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_910538714004_000 | computation | Reference Data From Materials Project: {formula:Rb(BH)6,spaceGroup:Fm3,id:mp-24123} |
| RD_910571081200_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_910575268844_000 | computation | Reference Data From Materials Project: {formula:YNb2NO5,spaceGroup:P-1,id:mp-782062} |
| RD_910584670771_000 | computation | FeSi in AFLOW crystal prototype A2B_hP6_164_abd_d (metal-oxide; Ce1O2, ICSD #189287). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_910586142468_000 | computation | Reference Data From Materials Project: {formula:Mn2VSi,spaceGroup:Fm-3m,id:mp-865026} |
| RD_910590827413_000 | computation | Reference Data From Materials Project: {formula:CuN3,spaceGroup:I4_1/amd,id:mp-27954} |
| RD_910598136165_000 | computation | Reference Data From Materials Project: {formula:Ti2GeC,spaceGroup:P6_3/mmc,id:mp-9958} |
| RD_910600152678_000 | computation | Reference Data From Materials Project: {formula:Li4Ni(PO3)6,spaceGroup:C2/c,id:mp-863893} |
| RD_910601411582_000 | computation | Reference Data From Materials Project: {formula:Li5Fe8(BO3)8,spaceGroup:P1,id:mp-764862} |
| RD_910607597386_000 | computation | Reference Data From Materials Project: {formula:K2Ba3Sb4,spaceGroup:P1,id:mp-531968} |
| RD_910608614487_000 | computation | Reference Data From Materials Project: {formula:Sb(MoS)2,spaceGroup:P2_1/m,id:mp-11609} |
| RD_910625554112_000 | computation | Ta 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_910644270592_000 | computation | Reference Data From Materials Project: {formula:Nb6Ni16Ge7,spaceGroup:Fm-3m,id:mp-672653} |
| RD_910650027351_000 | computation | Reference Data From Materials Project: {formula:BaIn4,spaceGroup:I4/mmm,id:mp-22687} |
| RD_910662379153_000 | computation | Reference Data From Materials Project: {formula:RbNiBr3,spaceGroup:P6_3/mmc,id:mp-27409} |
| RD_910680135207_000 | computation | Reference Data From Materials Project: {formula:K6Na3GaSb4,spaceGroup:P6_3/mmc,id:mp-6112} |
| RD_910681163101_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_910702786452_000 | computation | Reference Data From Materials Project: {formula:Cs2PdF6,spaceGroup:Fm-3m,id:mp-504729} |
| RD_910719358264_000 | computation | Reference Data From Materials Project: {formula:YCu,spaceGroup:Pm-3m,id:mp-712} |
| RD_910727809823_000 | computation | Reference Data From Materials Project: {formula:VH14SO11,spaceGroup:P2_1/c,id:mp-541434} |
| RD_910745695238_000 | computation | OTi in AFLOW crystal prototype A2B_tI12_141_e_a (Anatase). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_910747853506_000 | computation | Reference Data From Materials Project: {formula:Rb(WO3)2,spaceGroup:Fd-3m,id:mp-761330} |
| RD_910752536528_000 | computation | Reference Data From Materials Project: {formula:RbTi2(PO4)3,spaceGroup:R-3c,id:mp-6125} |
| RD_910755566135_000 | computation | Reference Data From Materials Project: {formula:EuRh3C,spaceGroup:Pm-3m,id:mp-21076} |
| RD_910758161014_000 | computation | NiZr in AFLOW crystal prototype AB2_tI12_140_a_h (Khatyrkite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_910765090703_000 | computation | Reference Data From Materials Project: {formula:FeCl3,spaceGroup:P1,id:mp-645418} |
| RD_910766678583_000 | computation | Reference Data From Materials Project: {formula:YIn3,spaceGroup:Pm-3m,id:mp-20131} |
| RD_910774063182_000 | computation | Reference Data From Materials Project: {formula:Nd2CdNi2,spaceGroup:P4/mbm,id:mp-11991} |
| RD_910779083882_000 | computation | Reference Data From Materials Project: {formula:YCoC,spaceGroup:P4_2/mmc,id:mp-21422} |
| RD_910796684747_000 | computation | Reference Data From Materials Project: {formula:Yb(GeRh)2,spaceGroup:I4/mmm,id:mp-567427} |
| RD_910803382615_000 | computation | Reference Data From Materials Project: {formula:BaCd2,spaceGroup:Imma,id:mp-11266} |
| RD_910805580397_000 | computation | Reference Data From Materials Project: {formula:BaInCo4O7,spaceGroup:P6_3mc,id:mp-25737} |
| RD_910807000616_000 | computation | Reference Data From Materials Project: {formula:Pm2AgGe,spaceGroup:Fm-3m,id:mp-862979} |
| RD_910821729339_000 | computation | AlSm in AFLOW crystal prototype A4B_tI10_139_de_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': 2} |
| RD_910871803736_000 | computation | Reference Data From Materials Project: {formula:HoBO3,spaceGroup:Ccmm,id:mp-752713} |
| RD_910874269352_000 | computation | Reference Data From Materials Project: {formula:GeF4,spaceGroup:I-43m,id:mp-9816} |
| RD_910893423743_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2Br12,spaceGroup:C2/c,id:mp-768399} |
| RD_910895985535_000 | computation | Reference Data From Materials Project: {formula:Sm2(WO4)3,spaceGroup:C2/c,id:mp-773126} |
| RD_910915212663_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_907408698417_000 and ClusterEnergyAndForces_5atom_Si__TE_907408698417_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_910928348692_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:Pmnb,id:mp-562610} |
| RD_910945375229_000 | computation | Reference Data From Materials Project: {formula:Ba2Sc2O5,spaceGroup:C2/c,id:mp-755403} |
| RD_910948004656_000 | computation | Reference Data From Materials Project: {formula:KCd13,spaceGroup:Fm-3c,id:mp-397} |
| RD_910959031691_000 | computation | Reference Data From Materials Project: {formula:Li4Mn7(OF7)2,spaceGroup:C2/m,id:mp-763819} |
| RD_910969223314_000 | computation | Reference Data From Materials Project: {formula:SrCuO3,spaceGroup:Pmmm,id:mp-29049} |
| RD_910975085391_000 | computation | Reference Data From Materials Project: {formula:KAl(SO4)2,spaceGroup:P321,id:mp-669367} |
| RD_910978697740_000 | computation | OTi in AFLOW crystal prototype A5B3_mC32_12_5i_3i (metal-oxide; O5Ti3, ICSD #26492). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_910984671080_000 | computation | Reference Data From Materials Project: {formula:Nb25S48,spaceGroup:Cm,id:mp-684620} |
| RD_910990376675_000 | computation | Reference Data From Materials Project: {formula:Ca2SnS4,spaceGroup:C222_1,id:mp-866829} |
| RD_911014432099_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:Pnma,id:mp-762173} |
| RD_911017245112_000 | computation | Reference Data From Materials Project: {formula:CeMnSi,spaceGroup:P4/nmm,id:mp-505331} |
| RD_911018982393_000 | computation | Reference Data From Materials Project: {formula:CdCoH18N6Cl5,spaceGroup:Fd-3c,id:mp-24430} |
| RD_911026893993_000 | computation | Reference Data From Materials Project: {formula:In9Pt13,spaceGroup:C2/m,id:mp-571060} |
| RD_911065543954_000 | computation | Reference Data From Materials Project: {formula:Li4V5Fe3O16,spaceGroup:P1,id:mp-776768} |
| RD_911070032103_000 | computation | Reference Data From Materials Project: {formula:Ba2PCl,spaceGroup:R-3m,id:mp-27869} |
| RD_911103754161_000 | computation | Reference Data From Materials Project: {formula:V2InC,spaceGroup:P6_3/mmc,id:mp-20983} |
| RD_911103836324_000 | computation | FeNb in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_911124776773_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-761830} |
| RD_911130994024_000 | computation | Reference Data From Materials Project: {formula:NaSr2Tl,spaceGroup:Fm-3m,id:mp-865128} |
| RD_911132070461_000 | computation | Reference Data From Materials Project: {formula:PrCrO4,spaceGroup:I4_1/amd,id:mp-18863} |
| RD_911136585751_000 | computation | Reference Data From Materials Project: {formula:ScNi2,spaceGroup:Fd-3m,id:mp-850} |
| RD_911138952109_000 | computation | Reference Data From Materials Project: {formula:Na2Er2B2O7,spaceGroup:P2_1/c,id:mp-555104} |
| RD_911150042610_000 | computation | Reference Data From Materials Project: {formula:AgHgSI,spaceGroup:Pmcm,id:mp-558446} |
| RD_911150351584_000 | computation | Reference Data From Materials Project: {formula:Zn3As2,spaceGroup:Pn-3m,id:mp-7845} |
| RD_911166237832_000 | computation | Reference Data From Materials Project: {formula:Li3AlFeO4,spaceGroup:I4_1/a,id:mp-772439} |
| RD_911175329481_000 | computation | Reference Data From Materials Project: {formula:Cs2SiO3,spaceGroup:P2_1/c,id:mp-505734} |
| RD_911182546722_000 | computation | Reference Data From Materials Project: {formula:YMgAu2,spaceGroup:Fm-3m,id:mp-866171} |
| RD_911190838590_000 | computation | Reference Data From Materials Project: {formula:LiTiTe2,spaceGroup:P-3m1,id:mp-10189} |
| RD_911208091354_000 | computation | Reference Data From Materials Project: {formula:HoTeClO3,spaceGroup:Pmnb,id:mp-559805} |
| RD_911211011065_000 | computation | Reference Data From Materials Project: {formula:Fe2Ge,spaceGroup:P6_3/mmc,id:mp-20432} |
| RD_911225148083_000 | computation | Reference Data From Materials Project: {formula:Y2AlGe3,spaceGroup:Pmnb,id:mp-28997} |
| RD_911245265568_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Hf, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-8640) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_911271306079_000 | computation | Reference Data From Materials Project: {formula:Y3Ga5O12,spaceGroup:Ia-3d,id:mp-5444} |
| RD_911316436303_000 | computation | Reference Data From Materials Project: {formula:CaNb2O6,spaceGroup:Pnab,id:mp-17101} |
| RD_911327968979_000 | computation | Reference Data From Materials Project: {formula:Hf3Cd3AgF20,spaceGroup:P6_3/m,id:mp-554342} |
| RD_911330131802_000 | computation | Reference Data From Materials Project: {formula:NiCO4,spaceGroup:P2_1/c,id:mp-763762} |
| RD_911362802133_000 | computation | Reference Data From Materials Project: {formula:MgBeAl4O8,spaceGroup:P6_3mc,id:mp-554364} |
| RD_911392682245_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P2/c,id:mp-560155} |
| RD_911401229139_000 | computation | Reference Data From Materials Project: {formula:SbTe,spaceGroup:P-3m1,id:mp-7716} |
| RD_911401298584_000 | computation | Reference Data From Materials Project: {formula:CoP2O7,spaceGroup:P-1,id:mp-540399} |
| RD_911405556803_000 | computation | Reference Data From Materials Project: {formula:Zr2SN2,spaceGroup:P-3m1,id:mp-553875} |
| RD_911430003916_000 | computation | Reference Data From Materials Project: {formula:ScRu3C,spaceGroup:Pm-3m,id:mp-7130} |
| RD_911437181689_000 | computation | Reference Data From Materials Project: {formula:BiO2,spaceGroup:Fm-3m,id:mp-32548} |
| RD_911447127437_000 | computation | Reference Data From Materials Project: {formula:Ba2SrI6,spaceGroup:Pbcn,id:mp-756624} |
| RD_911457659820_000 | computation | Reference Data From Materials Project: {formula:SrZnCl4,spaceGroup:I4_1/a,id:mp-23034} |
| RD_911468171683_000 | computation | Reference Data From Materials Project: {formula:Fe41O56,spaceGroup:R3,id:mp-762231} |
| RD_911475074776_000 | computation | Reference Data From Materials Project: {formula:LiNiPO4,spaceGroup:P2_1,id:mp-763217} |
| RD_911477157808_000 | computation | Reference Data From Materials Project: {formula:Ni2GeO4,spaceGroup:Fd-3m,id:mp-25100} |
| RD_911479215401_000 | computation | Reference Data From Materials Project: {formula:Ti6Si7Ni16,spaceGroup:Fm-3m,id:mp-3337} |
| RD_911482833596_000 | computation | Reference Data From Materials Project: {formula:Ho2MgAl,spaceGroup:Fm-3m,id:mp-867277} |
| RD_911492464769_000 | computation | Reference Data From Materials Project: {formula:LiFe4OF7,spaceGroup:P2_1,id:mp-777424} |
| RD_911503725353_000 | computation | Reference Data From Materials Project: {formula:Mg3Al2(SiO4)3,spaceGroup:Ia-3d,id:mp-6073} |
| RD_911520872747_000 | computation | Reference Data From Materials Project: {formula:Cr2CoSe4,spaceGroup:P1,id:mp-686354} |
| RD_911535813215_000 | computation | Reference Data From Materials Project: {formula:SmMoO4F,spaceGroup:P2_1/c,id:mp-565718} |
| RD_911537320100_000 | computation | Reference Data From Materials Project: {formula:TbFe3(BO3)4,spaceGroup:P3_121,id:mp-18979} |
| RD_911613626150_000 | computation | Reference Data From Materials Project: {formula:Li2AlFeO4,spaceGroup:Pna2_1,id:mp-770733} |
| RD_911643481640_000 | computation | Reference Data From Materials Project: {formula:YbIn3,spaceGroup:Pm-3m,id:mp-20469} |
| RD_911647936359_000 | computation | Reference Data From Materials Project: {formula:Nd2O3,spaceGroup:Pm-3m,id:mp-33029} |
| RD_911648481576_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_582169838985_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_582169838985_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_911663154132_000 | computation | Reference Data From Materials Project: {formula:TaC,spaceGroup:Fm-3m,id:mp-1086} |
| RD_911687018032_000 | computation | Reference Data From Materials Project: {formula:Li3Mn8(OF3)4,spaceGroup:C2/m,id:mp-763504} |
| RD_911689974941_000 | computation | Reference Data From Materials Project: {formula:Sr2V2O7,spaceGroup:P-1,id:mp-19368} |
| RD_911690407230_000 | computation | Reference Data From Materials Project: {formula:Ba3Te2O9,spaceGroup:P6_3/mmc,id:mp-17009} |
| RD_911701612066_000 | computation | Reference Data From Materials Project: {formula:LuBPd3,spaceGroup:Pm-3m,id:mp-3105} |
| RD_911715729218_000 | computation | Reference Data From Materials Project: {formula:EuYbSi4N7,spaceGroup:P6_3mc,id:mp-20295} |
| RD_911721859018_000 | computation | Reference Data From Materials Project: {formula:BaFe2S3,spaceGroup:Ccmm,id:mp-22739} |
| RD_911740520363_000 | computation | Reference Data From Materials Project: {formula:K7LiSi8,spaceGroup:Pa3,id:mp-3949} |
| RD_911747627914_000 | computation | Reference Data From Materials Project: {formula:Ti2ZnTc,spaceGroup:Fm-3m,id:mp-866187} |
| RD_911749708128_000 | computation | Reference Data From Materials Project: {formula:NaHoO2,spaceGroup:C2/c,id:mp-755617} |
| RD_911754797074_000 | computation | Reference Data From Materials Project: {formula:Er2S3,spaceGroup:I-42d,id:mp-684708} |
| RD_911761599820_000 | computation | Reference Data From Materials Project: {formula:LaCo5,spaceGroup:P6/mmm,id:mp-1731} |
| RD_911765248127_000 | computation | Reference Data From Materials Project: {formula:InBi37Br48,spaceGroup:P6_3,id:mp-680466} |
| RD_911769979186_000 | computation | Reference Data From Materials Project: {formula:Na3Li5Mn5O9,spaceGroup:P1,id:mp-765725} |
| RD_911777415264_000 | computation | Reference Data From Materials Project: {formula:MnInRh2,spaceGroup:Fm-3m,id:mp-864968} |
| RD_911784779756_000 | computation | Reference Data From Materials Project: {formula:Nd2TeS2,spaceGroup:P-3m1,id:mp-10933} |
| RD_911804045597_000 | computation | Reference Data From Materials Project: {formula:Eu3Fe5O12,spaceGroup:Ia-3d,id:mp-566538} |
| RD_911811235960_000 | computation | Reference Data From Materials Project: {formula:Tm2MgSe4,spaceGroup:Fd-3m,id:mp-15802} |
| RD_911814694821_000 | computation | Reference Data From Materials Project: {formula:Ga2Te2Cl7,spaceGroup:P2_1/c,id:mp-542662} |
| RD_911819609982_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:Pm-3n,id:mp-949028} |
| RD_911830386586_000 | computation | Reference Data From Materials Project: {formula:Li7NiN4,spaceGroup:P-43n,id:mp-568989} |
| RD_911837098581_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773379} |
| RD_911849046942_000 | computation | Reference Data From Materials Project: {formula:LiFeO2,spaceGroup:Pbca,id:mp-850511} |
| RD_911849705003_000 | computation | CNb in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_911856640269_000 | computation | Reference Data From Materials Project: {formula:Ni21(SnB3)2,spaceGroup:Fm-3m,id:mp-21573} |
| RD_911864724174_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3WO8,spaceGroup:C2,id:mp-775493} |
| RD_911871607241_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:Pm,id:mp-763419} |
| RD_911913881262_000 | computation | Reference Data From Materials Project: {formula:Na3CaSc3Zn(SiO3)8,spaceGroup:P2/c,id:mp-720987} |
| RD_911922151233_000 | computation | Reference Data From Materials Project: {formula:BaTm2ZnO5,spaceGroup:Pmcn,id:mp-6250} |
| RD_911922915904_000 | computation | Reference Data From Materials Project: {formula:Rb2Mo2H4C4O15,spaceGroup:P2_1/c,id:mp-566045} |
| RD_911944345005_000 | computation | Reference Data From Materials Project: {formula:ThB2Ir3,spaceGroup:P6/mmm,id:mp-10115} |
| RD_911983372645_000 | computation | Reference Data From Materials Project: {formula:PrB2Ir3,spaceGroup:P6/mmm,id:mp-11594} |
| RD_912013793904_000 | computation | Reference Data From Materials Project: {formula:TmCdHg2,spaceGroup:Fm-3m,id:mp-865983} |
| RD_912029405073_000 | computation | Reference Data From Materials Project: {formula:Mn7SbAsO12,spaceGroup:Imcm,id:mp-699691} |
| RD_912035927209_000 | computation | Reference Data From Materials Project: {formula:Nb2P,spaceGroup:Pmcm,id:mp-505064} |
| RD_912068583122_000 | computation | Reference Data From Materials Project: {formula:Cd2AgAu,spaceGroup:Fm-3m,id:mp-31170} |
| RD_912069137199_000 | computation | Reference Data From Materials Project: {formula:Na4Bi2C4SO16,spaceGroup:P1,id:mp-776348} |
| RD_912097503803_000 | computation | Reference Data From Materials Project: {formula:Na6MnTe4,spaceGroup:P6_3mc,id:mp-14782} |
| RD_912115455225_000 | computation | Reference Data From Materials Project: {formula:CsHO,spaceGroup:P2_12_12_1,id:mp-642682} |
| RD_912128616111_000 | computation | Reference Data From Materials Project: {formula:PdPbF4,spaceGroup:I4/mcm,id:mp-20805} |
| RD_912145009935_000 | computation | Reference Data From Materials Project: {formula:Ce2Nd2O7,spaceGroup:P1,id:mp-38284} |
| RD_912170614700_000 | computation | Reference Data From Materials Project: {formula:Tb4Sb3,spaceGroup:I-43d,id:mp-2045} |
| RD_912194858063_000 | computation | Reference Data From Materials Project: {formula:Nd2CuRu,spaceGroup:Fm-3m,id:mp-864837} |
| RD_912205116247_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763203} |
| RD_912206109106_000 | computation | Reference Data From Materials Project: {formula:YP,spaceGroup:Fm-3m,id:mp-994} |
| RD_912217282887_000 | computation | Reference Data From Materials Project: {formula:BePbF4,spaceGroup:Pmcn,id:mp-672214} |
| RD_912217586969_000 | computation | Reference Data From Materials Project: {formula:Tb2CaO4,spaceGroup:Pnam,id:mp-752729} |
| RD_912219233353_000 | computation | Reference Data From Materials Project: {formula:Li2VOF4,spaceGroup:Cc,id:mp-764293} |
| RD_912254328428_000 | computation | Reference Data From Materials Project: {formula:Yb2CdIn,spaceGroup:Fm-3m,id:mp-866175} |
| RD_912261483015_000 | computation | Reference Data From Materials Project: {formula:NaVF4,spaceGroup:P2_1/c,id:mp-559187} |
| RD_912264370710_000 | computation | Reference Data From Materials Project: {formula:TiRe,spaceGroup:Pm-3m,id:mp-2179} |
| RD_912280498115_000 | computation | Reference Data From Materials Project: {formula:LaGeOs,spaceGroup:F-43m,id:mp-631288} |
| RD_912298295208_000 | computation | Reference Data From Materials Project: {formula:Sr(AlSi)2,spaceGroup:P-3m1,id:mp-6931} |
| RD_912312371459_000 | computation | Reference Data From Materials Project: {formula:Ba2MnTe3,spaceGroup:Pmnb,id:mp-16905} |
| RD_912314513907_000 | computation | Reference Data From Materials Project: {formula:LiCo3(SiO4)2,spaceGroup:P1,id:mp-849520} |
| RD_912321845478_000 | computation | Reference Data From Materials Project: {formula:SmInAu2,spaceGroup:Fm-3m,id:mp-568596} |
| RD_912333312563_000 | computation | Reference Data From Materials Project: {formula:Ti3InC,spaceGroup:Pm-3m,id:mp-20325} |
| RD_912335929087_000 | computation | Reference Data From Materials Project: {formula:Mn4OF6,spaceGroup:P6_3mc,id:mp-767169} |
| RD_912349848585_000 | computation | PdTi in AFLOW crystal prototype A2B_tI6_139_e_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': 2} |
| RD_912358651717_000 | computation | Reference Data From Materials Project: {formula:ScAg,spaceGroup:Pm-3m,id:mp-11237} |
| RD_912381050357_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_912381360316_000 | computation | Reference Data From Materials Project: {formula:TaBe2,spaceGroup:Fd-3m,id:mp-2676} |
| RD_912382479203_000 | computation | Reference Data From Materials Project: {formula:Tc,spaceGroup:Fm-3m,id:mp-8638} |
| RD_912393967453_000 | computation | Reference Data From Materials Project: {formula:Li4SiO4,spaceGroup:P1,id:mp-685863} |
| RD_912395765254_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_912413263970_000 | computation | Reference Data From Materials Project: {formula:LaCuSeO,spaceGroup:P4/nmm,id:mp-552488} |
| RD_912426492825_000 | computation | Reference Data From Materials Project: {formula:SmMg,spaceGroup:Pm-3m,id:mp-2558} |
| RD_912434558335_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556005} |
| RD_912436416557_000 | computation | Reference Data From Materials Project: {formula:Ba3(LiAs)4,spaceGroup:Immm,id:mp-15753} |
| RD_912445750567_000 | computation | Reference Data From Materials Project: {formula:Ba2TaN3,spaceGroup:C2/c,id:mp-17400} |
| RD_912456406105_000 | computation | Reference Data From Materials Project: {formula:Er2CdSe4,spaceGroup:P3m1,id:mp-532294} |
| RD_912467925003_000 | computation | Reference Data From Materials Project: {formula:SrIn4,spaceGroup:I4/mmm,id:mp-22466} |
| RD_912491990005_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2O5,spaceGroup:P2_1/c,id:mp-779477} |
| RD_912529566794_000 | computation | Reference Data From Materials Project: {formula:CrHO2,spaceGroup:P2_1/c,id:mp-691133} |
| RD_912532783262_000 | computation | Reference Data From Materials Project: {formula:MnO,spaceGroup:Fm-3m,id:mp-19006} |
| RD_912544315325_000 | computation | Reference Data From Materials Project: {formula:CoH4SeO5,spaceGroup:P2_1/c,id:mp-744532} |
| RD_912550948364_000 | computation | Reference Data From Materials Project: {formula:Ti2Se,spaceGroup:Pmnn,id:mp-620032} |
| RD_912556371991_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5NbO12,spaceGroup:C2/m,id:mp-772698} |
| RD_912558337517_000 | computation | Reference Data From Materials Project: {formula:Hf2Si4Ru3,spaceGroup:C2/c,id:mp-31022} |
| RD_912572787731_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:P2_1/m,id:mp-753650} |
| RD_912578181608_000 | computation | Reference Data From Materials Project: {formula:BaBi12Mo4WO34,spaceGroup:P2/c,id:mp-582874} |
| RD_912578845811_000 | computation | Reference Data From Materials Project: {formula:Cd3P2,spaceGroup:Pn-3m,id:mp-21185} |
| RD_912580295518_000 | computation | Reference Data From Materials Project: {formula:DyAg,spaceGroup:Pm-3m,id:mp-2167} |
| RD_912585969257_000 | computation | Reference Data From Materials Project: {formula:SrSc2O4,spaceGroup:Pnam,id:mp-770771} |
| RD_912602505064_000 | computation | Reference Data From Materials Project: {formula:RbCu2Br3,spaceGroup:Ccmm,id:mp-567644} |
| RD_912610121281_000 | computation | Reference Data From Materials Project: {formula:Ce(C2N3)3,spaceGroup:Ccmm,id:mp-672205} |
| RD_912636032173_000 | computation | Ba in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_912644560070_000 | computation | Reference Data From Materials Project: {formula:Mo6PbBr14,spaceGroup:Pn3,id:mp-649327} |
| RD_912656206463_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:Cmc2_1,id:mp-626102} |
| RD_912673222073_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:P1,id:mp-774080} |
| RD_912674109357_000 | computation | Reference Data From Materials Project: {formula:NbCo3(PO4)4,spaceGroup:Pm,id:mp-772014} |
| RD_912683807746_000 | computation | Reference Data From Materials Project: {formula:BaCeN2,spaceGroup:P6_3/mmc,id:mp-4887} |
| RD_912691806474_000 | computation | Reference Data From Materials Project: {formula:Ti2CrIr,spaceGroup:Fm-3m,id:mp-861656} |
| RD_912697681788_000 | computation | Reference Data From Materials Project: {formula:Bi4(BO4)3,spaceGroup:I-43d,id:mp-769052} |
| RD_912707604794_000 | computation | Reference Data From Materials Project: {formula:YZrRu2,spaceGroup:Fm-3m,id:mp-866159} |
| RD_912728142475_000 | computation | Reference Data From Materials Project: {formula:Li2V(Si2O5)3,spaceGroup:Cmce,id:mp-775292} |
| RD_912737478943_000 | computation | Reference Data From Materials Project: {formula:Dy2SiO5,spaceGroup:P2_1/c,id:mp-752405} |
| RD_912748457016_000 | computation | AlLi in AFLOW crystal prototype AB_cF16_227_a_b (NaTl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_912752451216_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C222_1,id:mp-600049} |
| RD_912761166629_000 | computation | Reference Data From Materials Project: {formula:Cu2Se,spaceGroup:P2_1mn,id:mp-684653} |
| RD_912779591201_000 | computation | Reference Data From Materials Project: {formula:SXeO3F2,spaceGroup:Pbca,id:mp-561117} |
| RD_912792650245_000 | computation | Reference Data From Materials Project: {formula:SiCl2,spaceGroup:P2_12_12_1,id:mp-29174} |
| RD_912831922970_000 | computation | Reference Data From Materials Project: {formula:Li3LaP2,spaceGroup:P-3m1,id:mp-8407} |
| RD_912846719013_000 | computation | Reference Data From Materials Project: {formula:InHg,spaceGroup:R-3m,id:mp-20132} |
| RD_912861189136_000 | computation | Reference Data From Materials Project: {formula:SmTe,spaceGroup:Fm-3m,id:mp-342} |
| RD_912869400149_000 | computation | Reference Data From Materials Project: {formula:Cs3ClO,spaceGroup:Pmnb,id:mp-562420} |
| RD_912871917727_000 | computation | Reference Data From Materials Project: {formula:Na2MnO4,spaceGroup:P6_3mc,id:mp-31999} |
| RD_912874587663_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:Pbn2_1,id:mp-779191} |
| RD_912891830962_000 | computation | Reference Data From Materials Project: {formula:CaUS2,spaceGroup:I-42d,id:mp-33320} |
| RD_912892184571_000 | computation | Reference Data From Materials Project: {formula:Pt3O4,spaceGroup:Im-3m,id:mp-601193} |
| RD_912895013981_000 | computation | H in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_912901275898_000 | computation | Reference Data From Materials Project: {formula:Co3C9SeO9,spaceGroup:P-1,id:mp-745113} |
| RD_912910040460_000 | computation | Reference Data From Materials Project: {formula:Nb2Sn2O7,spaceGroup:Fd-3m,id:mp-556524} |
| RD_912910080040_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:I-4,id:mp-762631} |
| RD_912941004831_000 | computation | Reference Data From Materials Project: {formula:Li6NiO4,spaceGroup:Pnmm,id:mp-771991} |
| RD_912944498955_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3CoO8,spaceGroup:P6_3mc,id:mp-769884} |
| RD_912955317102_000 | computation | Reference Data From Materials Project: {formula:LiCu2(CO3)2,spaceGroup:P1,id:mp-760546} |
| RD_913005376583_000 | computation | Reference Data From Materials Project: {formula:Na3(WO3)4,spaceGroup:Cm,id:mp-761808} |
| RD_913022547516_000 | computation | Reference Data From Materials Project: {formula:Li3Nb4O12,spaceGroup:R3,id:mp-706276} |
| RD_913027564123_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:P-31m,id:mp-567397} |
| RD_913035407710_000 | computation | Reference Data From Materials Project: {formula:U2AlCu3,spaceGroup:P6_3/mmc,id:mp-7775} |
| RD_913049570100_000 | computation | Reference Data From Materials Project: {formula:CePaO4,spaceGroup:I4_1/amd,id:mp-686050} |
| RD_913052445666_000 | computation | Reference Data From Materials Project: {formula:TiC,spaceGroup:Fm-3m,id:mp-631} |
| RD_913057140830_000 | computation | Reference Data From Materials Project: {formula:CrP2O7,spaceGroup:P-1,id:mp-540267} |
| RD_913080400829_000 | computation | Reference Data From Materials Project: {formula:YZr3F15,spaceGroup:P-1,id:mp-530429} |
| RD_913081510315_000 | computation | Reference Data From Materials Project: {formula:TiAs2H4O9,spaceGroup:P2_1/c,id:mp-541860} |
| RD_913083965243_000 | computation | Reference Data From Materials Project: {formula:ZnPb2F6,spaceGroup:P4_2/ncm,id:mp-20006} |
| RD_913105859195_000 | computation | Reference Data From Materials Project: {formula:Ba2Tl(HO)7,spaceGroup:C2/c,id:mp-757586} |
| RD_913108832914_000 | computation | Reference Data From Materials Project: {formula:NbNiTe2,spaceGroup:Pcnm,id:mp-20506} |
| RD_913117604622_000 | computation | Reference Data From Materials Project: {formula:Li5Si2NiO8,spaceGroup:C2,id:mp-767256} |
| RD_913165063518_000 | computation | Reference Data From Materials Project: {formula:Li8Mn7Fe(BO3)8,spaceGroup:P1,id:mp-779173} |
| RD_913167237403_000 | computation | Reference Data From Materials Project: {formula:Li4Co(PO4)2,spaceGroup:P-1,id:mp-761656} |
| RD_913172939843_000 | computation | Reference Data From Materials Project: {formula:Mg2CoH5,spaceGroup:P4/nmm,id:mp-642660} |
| RD_913187792205_000 | computation | Reference Data From Materials Project: {formula:CsTi2I7,spaceGroup:Pa3,id:mp-30951} |
| RD_913196029825_000 | computation | Reference Data From Materials Project: {formula:MgIr2,spaceGroup:P6_3/mmc,id:mp-11883} |
| RD_913204002369_000 | computation | Reference Data From Materials Project: {formula:Li2MnSi3O8,spaceGroup:P2_1,id:mp-767695} |
| RD_913237850325_000 | computation | Reference Data From Materials Project: {formula:LiV2F5,spaceGroup:Cmcm,id:mp-765440} |
| RD_913248888290_000 | computation | Reference Data From Materials Project: {formula:Sc5CCl8,spaceGroup:C2/m,id:mp-31024} |
| RD_913260917622_000 | computation | Reference Data From Materials Project: {formula:Mg3P2(HO)16,spaceGroup:C2/m,id:mp-24638} |
| RD_913266594184_000 | computation | Reference Data From Materials Project: {formula:Li3ScN2,spaceGroup:Ia3,id:mp-542435} |
| RD_913286170201_000 | computation | Reference Data From Materials Project: {formula:CeFe5,spaceGroup:P6/mmm,id:mp-11317} |
| RD_913302572341_000 | computation | Reference Data From Materials Project: {formula:Ti9Fe2(B4Ru9)2,spaceGroup:P4/mbm,id:mp-684003} |
| RD_913315468736_000 | computation | AlH in AFLOW crystal prototype AB3_oP24_58_ag_c2gh. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_913317117342_000 | computation | Reference Data From Materials Project: {formula:Zn3As2(HO)16,spaceGroup:C2/m,id:mp-541761} |
| RD_913390609866_000 | computation | Reference Data From Materials Project: {formula:U(BH4)4,spaceGroup:P4_32_12,id:mp-27350} |
| RD_913390773791_000 | computation | Reference Data From Materials Project: {formula:LaMnO3,spaceGroup:Pm-3m,id:mp-19025} |
| RD_913403939141_000 | computation | Reference Data From Materials Project: {formula:NaLi5Ti3Cr3(PO4)9,spaceGroup:P1,id:mp-744549} |
| RD_913439074772_000 | computation | CrFe 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_913443756443_000 | computation | Reference Data From Materials Project: {formula:W(CO)6,spaceGroup:Pcmn,id:mp-541695} |
| RD_913450803413_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-764335} |
| RD_913452502726_000 | computation | OTi in AFLOW crystal prototype A2B_tP6_136_f_a (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_913460099833_000 | computation | Reference Data From Materials Project: {formula:Na3SbS4,spaceGroup:I-43m,id:mp-10167} |
| RD_913474942460_000 | computation | Reference Data From Materials Project: {formula:AgI,spaceGroup:F-43m,id:mp-22925} |
| RD_913517713890_000 | computation | Reference Data From Materials Project: {formula:Ni3TeO6,spaceGroup:R3,id:mp-19448} |
| RD_913517964211_000 | computation | Reference Data From Materials Project: {formula:RbTiCl3,spaceGroup:P6_3/mmc,id:mp-28282} |
| RD_913520186477_000 | computation | Reference Data From Materials Project: {formula:LiScHg2,spaceGroup:Fm-3m,id:mp-863659} |
| RD_913550860239_000 | computation | Reference Data From Materials Project: {formula:Hf6Co16Ge7,spaceGroup:Fm-3m,id:mp-672657} |
| RD_913569781248_000 | computation | Reference Data From Materials Project: {formula:Li2UO4,spaceGroup:Pcmn,id:mp-9607} |
| RD_913588878862_000 | computation | Reference Data From Materials Project: {formula:Be3N2,spaceGroup:P6_3/mmc,id:mp-6977} |
| RD_913589225471_000 | computation | Reference Data From Materials Project: {formula:Li6Cu(B2O5)2,spaceGroup:P1,id:mp-556002} |
| RD_913597729745_000 | computation | Reference Data From Materials Project: {formula:LiScTl2,spaceGroup:Fm-3m,id:mp-865231} |
| RD_913598840885_000 | computation | Reference Data From Materials Project: {formula:Ca2CdPb,spaceGroup:Fm-3m,id:mp-865167} |
| RD_913607688973_000 | computation | Reference Data From Materials Project: {formula:Tc(CO)5,spaceGroup:C2/c,id:mp-680571} |
| RD_913618998095_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_914699212141_000 and ClusterEnergyAndForces_5atom_Si__TE_914699212141_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_913629282296_000 | computation | Reference Data From Materials Project: {formula:UB2Os3,spaceGroup:P6/mmm,id:mp-10132} |
| RD_913632528176_000 | computation | Reference Data From Materials Project: {formula:EuB2Rh3,spaceGroup:P6/mmm,id:mp-21127} |
| RD_913639182469_000 | computation | Reference Data From Materials Project: {formula:TbB2Ru3,spaceGroup:P6/mmm,id:mp-3186} |
| RD_913682366753_000 | computation | Reference Data From Materials Project: {formula:Ce3Si11Pt23,spaceGroup:Fm-3m,id:mp-568452} |
| RD_913686917493_000 | computation | Reference Data From Materials Project: {formula:Fe3Sn,spaceGroup:Pm-3m,id:mp-22461} |
| RD_913708020760_000 | computation | Reference Data From Materials Project: {formula:ZnSb2(XeF4)6,spaceGroup:R-3,id:mp-561492} |
| RD_913725924177_000 | computation | Reference Data From Materials Project: {formula:Mn2B,spaceGroup:I4/mcm,id:mp-20318} |
| RD_913730059707_000 | computation | Reference Data From Materials Project: {formula:K3Y3(BO3)4,spaceGroup:P2_1/c,id:mp-642313} |
| RD_913757885705_000 | computation | Reference Data From Materials Project: {formula:CoAs,spaceGroup:Pmnb,id:mp-583} |
| RD_913764990287_000 | computation | Reference Data From Materials Project: {formula:ThGa2,spaceGroup:P6/mmm,id:mp-11419} |
| RD_913774552514_000 | computation | Reference Data From Materials Project: {formula:KScBP2HO9,spaceGroup:P-1,id:mp-23808} |
| RD_913784711463_000 | computation | Reference Data From Materials Project: {formula:Ba2NdSbO6,spaceGroup:R-3,id:mp-6122} |
| RD_913797745493_000 | computation | FeTi in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_913798550069_000 | computation | Reference Data From Materials Project: {formula:Na6U2Mo4O21,spaceGroup:P-1,id:mp-704703} |
| RD_913806136858_000 | computation | Reference Data From Materials Project: {formula:Y2RuRh,spaceGroup:Fm-3m,id:mp-866173} |
| RD_913815308928_000 | computation | Reference Data From Materials Project: {formula:Li4Cr3FeO8,spaceGroup:P-1,id:mp-770257} |
| RD_913823112296_000 | computation | Reference Data From Materials Project: {formula:YbCrSb3,spaceGroup:Pmab,id:mp-19829} |
| RD_913824849478_000 | computation | Reference Data From Materials Project: {formula:ZnCo3C,spaceGroup:Pm-3m,id:mp-10271} |
| RD_913838817499_000 | computation | Reference Data From Materials Project: {formula:Li3As7,spaceGroup:Pcab,id:mp-680395} |
| RD_913865130150_000 | computation | Reference Data From Materials Project: {formula:Al5C3N,spaceGroup:P6_3mc,id:mp-570079} |
| RD_913874713183_000 | computation | Reference Data From Materials Project: {formula:He,spaceGroup:P6/mmm,id:mp-754382} |
| RD_913928778424_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_913930692371_000 | computation | Reference Data From Materials Project: {formula:Na2B4H8O11,spaceGroup:P2_1/c,id:mp-706659} |
| RD_913966401148_000 | computation | Reference Data From Materials Project: {formula:Th7Os3,spaceGroup:P6_3mc,id:mp-569819} |
| RD_913973510670_000 | computation | Reference Data From Materials Project: {formula:GdB2,spaceGroup:P6/mmm,id:mp-425} |
| RD_913978112692_000 | computation | Reference Data From Materials Project: {formula:Lu2TlAg,spaceGroup:Fm-3m,id:mp-866131} |
| RD_913981358765_000 | computation | Reference Data From Materials Project: {formula:K2H2C3S2O7F6,spaceGroup:P2_1/c,id:mp-699253} |
| RD_913983160280_000 | computation | Reference Data From Materials Project: {formula:Mn(NO3)2,spaceGroup:Pa3,id:mp-562609} |
| RD_913985912743_000 | computation | Reference Data From Materials Project: {formula:Li3Ni3(PO4)4,spaceGroup:P2_1,id:mp-32379} |
| RD_913986601630_000 | computation | Reference Data From Materials Project: {formula:Mn2FeO6,spaceGroup:C2/m,id:mp-775033} |
| RD_914001816326_000 | computation | Reference Data From Materials Project: {formula:LiVFeO4,spaceGroup:P4_322,id:mp-775811} |
| RD_914011654387_000 | computation | Reference Data From Materials Project: {formula:Li(BiO2)3,spaceGroup:R-3,id:mp-754011} |
| RD_914047061709_000 | computation | MnO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_914052853758_000 | computation | Reference Data From Materials Project: {formula:EuSbPt,spaceGroup:Pmnb,id:mp-20923} |
| RD_914054418138_000 | computation | Reference Data From Materials Project: {formula:K2Ca2C2O3F2,spaceGroup:Ccm2_1,id:mp-682592} |
| RD_914065145826_000 | computation | Reference Data From Materials Project: {formula:NaAsH4O5,spaceGroup:P2_12_12_1,id:mp-559005} |
| RD_914076062890_000 | computation | Reference Data From Materials Project: {formula:Nd(SiRh)2,spaceGroup:I4/mmm,id:mp-3651} |
| RD_914084775181_000 | computation | Reference Data From Materials Project: {formula:CaSn(BO3)2,spaceGroup:R-3,id:mp-14398} |
| RD_914112782037_000 | computation | NiO in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_914129634843_000 | computation | Reference Data From Materials Project: {formula:YLuMg2,spaceGroup:Fm-3m,id:mp-866158} |
| RD_914142158900_000 | computation | Reference Data From Materials Project: {formula:Ni(NF7)2,spaceGroup:I4/m,id:mp-558988} |
| RD_914153525688_000 | computation | Reference Data From Materials Project: {formula:Y3GaC,spaceGroup:Pm-3m,id:mp-10601} |
| RD_914155563209_000 | computation | Reference Data From Materials Project: {formula:RbSe,spaceGroup:P-62m,id:mp-9063} |
| RD_914165713684_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2FeO6,spaceGroup:C2/m,id:mp-773312} |
| RD_914167141330_000 | computation | Reference Data From Materials Project: {formula:YbCsK2(PO4)2,spaceGroup:P-3m1,id:mp-10767} |
| RD_914196647224_000 | computation | Reference Data From Materials Project: {formula:V2CdO4,spaceGroup:Fd-3m,id:mp-18847} |
| RD_914210419974_000 | computation | Reference Data From Materials Project: {formula:NaH2SO4,spaceGroup:Pnma,id:mp-706679} |
| RD_914239429451_000 | computation | Reference Data From Materials Project: {formula:Ce5CuSe8,spaceGroup:I-4,id:mp-675739} |
| RD_914286086697_000 | computation | Reference Data From Materials Project: {formula:NdTe,spaceGroup:Fm-3m,id:mp-570} |
| RD_914289854891_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_437045807687_000 and ClusterEnergyAndForces_5atom_Si__TE_437045807687_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_914308944574_000 | computation | Ca in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_914345954194_000 | computation | Reference Data From Materials Project: {formula:Cs2Hg3I8,spaceGroup:Cm,id:mp-540574} |
| RD_914356538630_000 | computation | Reference Data From Materials Project: {formula:TbCsZnTe3,spaceGroup:Cmcm,id:mp-638078} |
| RD_914386275965_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_914398511280_000 | computation | Reference Data From Materials Project: {formula:CeCuSn,spaceGroup:P6_3mc,id:mp-22683} |
| RD_914414940134_000 | computation | Reference Data From Materials Project: {formula:Li3Sb2(PO4)3,spaceGroup:P2_1/c,id:mp-684539} |
| RD_914419697408_000 | computation | Reference Data From Materials Project: {formula:Sr3P14,spaceGroup:P2_1/c,id:mp-1853} |
| RD_914447188025_000 | computation | Reference Data From Materials Project: {formula:La3TlC,spaceGroup:Pm-3m,id:mp-7159} |
| RD_914463689203_000 | computation | Reference Data From Materials Project: {formula:Li5(NiO2)4,spaceGroup:Cc,id:mp-780518} |
| RD_914471086170_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-1,id:mp-765090} |
| RD_914472914207_000 | computation | Reference Data From Materials Project: {formula:Dy5Sn11,spaceGroup:Immm,id:mp-579518} |
| RD_914484535672_000 | computation | Mg in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_914558670748_000 | computation | Reference Data From Materials Project: {formula:NdB2Ru3,spaceGroup:P6/mmm,id:mp-7099} |
| RD_914574601041_000 | computation | Reference Data From Materials Project: {formula:Gd2SO2,spaceGroup:P-3m1,id:mp-4805} |
| RD_914589619870_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:C2/c,id:mp-765073} |
| RD_914589640225_000 | computation | Reference Data From Materials Project: {formula:NdCoGe3,spaceGroup:I4mm,id:mp-14625} |
| RD_914592072390_000 | computation | Reference Data From Materials Project: {formula:Ca3W2O9,spaceGroup:P2_1/m,id:mp-769816} |
| RD_914592979389_000 | computation | Reference Data From Materials Project: {formula:K8Li3Cr4O16,spaceGroup:P1,id:mp-782640} |
| RD_914603089666_000 | computation | Reference Data From Materials Project: {formula:NiPS,spaceGroup:P2_13,id:mp-505820} |
| RD_914603548483_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_914614266197_000 | computation | Reference Data From Materials Project: {formula:K3AgSn3Se8,spaceGroup:P4/nbm,id:mp-571594} |
| RD_914627041858_000 | computation | Reference Data From Materials Project: {formula:Sr2H6Ru,spaceGroup:Fm-3m,id:mp-24292} |
| RD_914634688511_000 | computation | Reference Data From Materials Project: {formula:LiHo2Ir,spaceGroup:Fm-3m,id:mp-867913} |
| RD_914666839684_000 | computation | Reference Data From Materials Project: {formula:MnCd9O10,spaceGroup:P-1,id:mp-761360} |
| RD_914673689703_000 | computation | Reference Data From Materials Project: {formula:Np(OF)2,spaceGroup:C2/m,id:mp-634802} |
| RD_914676932453_000 | computation | Reference Data From Materials Project: {formula:Lu(BiO2)3,spaceGroup:R-3,id:mp-754693} |
| RD_914684412086_000 | computation | Reference Data From Materials Project: {formula:Sr2TaFeO6,spaceGroup:P2_1/c,id:mp-31760} |
| RD_914717550470_000 | computation | Reference Data From Materials Project: {formula:BaTm2CuO5,spaceGroup:Pmcn,id:mp-22202} |
| RD_914727357259_000 | computation | C in AFLOW crystal prototype A_hP4_194_f (Lonsdaleite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_914733640426_000 | computation | Reference Data From Materials Project: {formula:In4As3Se,spaceGroup:I-42m,id:mp-685956} |
| RD_914751870173_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2Ni(PO4)3,spaceGroup:C2,id:mp-776880} |
| RD_914778521074_000 | computation | Reference Data From Materials Project: {formula:Mo3P5Pb3O23,spaceGroup:Pbnm,id:mp-704436} |
| RD_914805492239_000 | computation | Reference Data From Materials Project: {formula:NaAlB14,spaceGroup:Imcm,id:mp-34763} |
| RD_914806976067_000 | computation | Reference Data From Materials Project: {formula:NbOF3,spaceGroup:P4_2/mnm,id:mp-753785} |
| RD_914822394994_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Fe(BO3)4,spaceGroup:P1,id:mp-779403} |
| RD_914832460687_000 | computation | Reference Data From Materials Project: {formula:Ba2Hf7O16,spaceGroup:R-3,id:mp-756180} |
| RD_914846704941_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pt, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-126) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_914861218048_000 | computation | Reference Data From Materials Project: {formula:Ca3P4H20(NO10)2,spaceGroup:P2_1/c,id:mp-707081} |
| RD_914873308524_000 | computation | Reference Data From Materials Project: {formula:Y2InNi2,spaceGroup:Cmmm,id:mp-569523} |
| RD_914883111005_000 | computation | Reference Data From Materials Project: {formula:AlPd2,spaceGroup:Pmnb,id:mp-2824} |
| RD_914888371218_000 | computation | Reference Data From Materials Project: {formula:ZrS3,spaceGroup:P2_1/m,id:mp-9921} |
| RD_914906042538_000 | computation | Reference Data From Materials Project: {formula:Rb6Si10O23,spaceGroup:P-62m,id:mp-561189} |
| RD_914909113340_000 | computation | Reference Data From Materials Project: {formula:LuBO3,spaceGroup:R-3c,id:mp-7560} |
| RD_914911224117_000 | computation | Reference Data From Materials Project: {formula:Hf3Cu8,spaceGroup:Pnma,id:mp-7353} |
| RD_914925563630_000 | computation | Reference Data From Materials Project: {formula:LiTi(SiO3)2,spaceGroup:Pbca,id:mp-757419} |
| RD_914932206958_000 | computation | Reference Data From Materials Project: {formula:Ba(CuS)2,spaceGroup:I4/mmm,id:mp-4255} |
| RD_914937282602_000 | computation | Reference Data From Materials Project: {formula:Li2FeAsCO7,spaceGroup:P2_1/m,id:mp-771469} |
| RD_914938338308_000 | computation | Rh 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_914938341535_000 | computation | Reference Data From Materials Project: {formula:K2Sn2O3,spaceGroup:I2_13,id:mp-8624} |
| RD_914947410793_000 | computation | Reference Data From Materials Project: {formula:Na6Co2P(CO4)4,spaceGroup:Fd3,id:mp-770874} |
| RD_914948319347_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(SiO4)2,spaceGroup:P1,id:mp-767982} |
| RD_914948322560_000 | computation | Reference Data From Materials Project: {formula:Sc2TeO6,spaceGroup:P321,id:mp-557773} |
| RD_914949827666_000 | computation | Reference Data From Materials Project: {formula:Cs2RuH4NCl5O3,spaceGroup:P2_1/c,id:mp-707803} |
| RD_914966273661_000 | computation | Reference Data From Materials Project: {formula:Ba2LaCl7,spaceGroup:C2/c,id:mp-773953} |
| RD_914966344457_000 | computation | Reference Data From Materials Project: {formula:Y6WO12,spaceGroup:R-3,id:mp-19005} |
| RD_914975736990_000 | computation | Mo 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_915034584445_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-3,id:mp-763495} |
| RD_915036101778_000 | computation | Reference Data From Materials Project: {formula:YbCuGe,spaceGroup:P6_3/mmc,id:mp-5111} |
| RD_915043633710_000 | computation | Reference Data From Materials Project: {formula:MnSb6(Pb2S7)2,spaceGroup:P2_1/c,id:mp-683891} |
| RD_915046516463_000 | computation | Reference Data From Materials Project: {formula:CaBi2(CO)2,spaceGroup:I4/mmm,id:mp-696904} |
| RD_915083482458_000 | computation | Reference Data From Materials Project: {formula:TmAgSn,spaceGroup:P-62m,id:mp-2990} |
| RD_915095532484_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:P22_12_1,id:mp-773843} |
| RD_915104268055_000 | computation | CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b (Moissanite-6H SiC). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_915104688607_000 | computation | Reference Data From Materials Project: {formula:Ce4(LuS2)11,spaceGroup:C2/m,id:mp-680039} |
| RD_915158822738_000 | computation | Reference Data From Materials Project: {formula:Lu14(InCo)3,spaceGroup:P4_2/nmc,id:mp-567143} |
| RD_915167844932_000 | computation | OTi in AFLOW crystal prototype A5B3_oC32_63_c2f_cf (metal-nitride; N5Ta3, ICSD #66533). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_915172840249_000 | computation | Unstable stacking energy (gamma_us) fcc Al at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_915175592502_000 | computation | Reference Data From Materials Project: {formula:H9CN5Cl2,spaceGroup:P2_1/c,id:mp-759603} |
| RD_915183458848_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_915191133628_000 | computation | Reference Data From Materials Project: {formula:Mg16Si8HO32,spaceGroup:P1,id:mp-707519} |
| RD_915204461240_000 | computation | Reference Data From Materials Project: {formula:BaC10,spaceGroup:Im3,id:mp-18027} |
| RD_915230502142_000 | computation | Reference Data From Materials Project: {formula:LiCrP2HO7,spaceGroup:P-1,id:mp-779952} |
| RD_915268240006_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V2Cr4O18,spaceGroup:Pb2_1m,id:mp-776745} |
| RD_915270337085_000 | computation | Reference Data From Materials Project: {formula:WCl3O,spaceGroup:P4_2/mnm,id:mp-565978} |
| RD_915276317083_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P-3m1,id:mp-567402} |
| RD_915286995929_000 | computation | Reference Data From Materials Project: {formula:Lu2Nb2O7,spaceGroup:Fd-3m,id:mp-756724} |
| RD_915288701752_000 | computation | Reference Data From Materials Project: {formula:Na2Ti2O5,spaceGroup:P2_1/c,id:mp-762058} |
| RD_915288943851_000 | computation | Reference Data From Materials Project: {formula:LiMn5O10,spaceGroup:P-1,id:mp-763699} |
| RD_915292608590_000 | computation | Reference Data From Materials Project: {formula:LiMn3P2(HO3)4,spaceGroup:P2_1/c,id:mp-763726} |
| RD_915305046084_000 | computation | Reference Data From Materials Project: {formula:BaTa4O11,spaceGroup:P6_322,id:mp-769399} |
| RD_915305508463_000 | computation | Reference Data From Materials Project: {formula:LiFe2(SO4)3,spaceGroup:R-3c,id:mp-770181} |
| RD_915313431244_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:C2/m,id:mp-706597} |
| RD_915317485662_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_2/mmc,id:mp-600080} |
| RD_915319443269_000 | computation | Reference Data From Materials Project: {formula:RbMnBr3,spaceGroup:P6_3/mmc,id:mp-29763} |
| RD_915322312513_000 | computation | Reference Data From Materials Project: {formula:Ca(CuO)2,spaceGroup:I4_1/amd,id:mp-754501} |
| RD_915323680064_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3VO8,spaceGroup:R-3m,id:mp-772730} |
| RD_915362297444_000 | computation | Reference Data From Materials Project: {formula:Li4Ti9O20,spaceGroup:P1,id:mp-767633} |
| RD_915389650686_000 | computation | Reference Data From Materials Project: {formula:CsYHgSe3,spaceGroup:Cmcm,id:mp-11123} |
| RD_915392704880_000 | computation | Reference Data From Materials Project: {formula:Li2MnV2(PO4)3,spaceGroup:C2,id:mp-761576} |
| RD_915393233343_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-763973} |
| RD_915416342732_000 | computation | CdS in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_915420201923_000 | computation | Reference Data From Materials Project: {formula:Li7NiN4,spaceGroup:P-43n,id:mp-568989} |
| RD_915420699868_000 | computation | Reference Data From Materials Project: {formula:Fe6O7F5,spaceGroup:P1,id:mp-779894} |
| RD_915434414870_000 | computation | Reference Data From Materials Project: {formula:LiCr2(SO4)3,spaceGroup:R-3c,id:mp-770353} |
| RD_915437351728_000 | computation | Reference Data From Materials Project: {formula:MgAs2(XeF5)4,spaceGroup:P2_12_12_1,id:mp-555546} |
| RD_915451697758_000 | computation | Reference Data From Materials Project: {formula:CoSnC4Cl3O4,spaceGroup:R3,id:mp-561708} |
| RD_915482436448_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_915483149512_000 | computation | Reference Data From Materials Project: {formula:Ti2SbP,spaceGroup:P6_3/mmc,id:mp-5244} |
| RD_915487310494_000 | computation | Reference Data From Materials Project: {formula:Li12MnFe3P4(CO7)4,spaceGroup:Pm,id:mp-767694} |
| RD_915490597098_000 | computation | Reference Data From Materials Project: {formula:Li(NiO2)2,spaceGroup:P6_3mc,id:mp-771429} |
| RD_915501601507_000 | computation | Reference Data From Materials Project: {formula:NaZnPO4,spaceGroup:P2_1/c,id:mp-558237} |
| RD_915504483805_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)3,spaceGroup:P-1,id:mp-31690} |
| RD_915505736110_000 | computation | Reference Data From Materials Project: {formula:YGa2Ni3,spaceGroup:P6/mmm,id:mp-30659} |
| RD_915508148584_000 | computation | Reference Data From Materials Project: {formula:U(PO3)4,spaceGroup:P-1,id:mp-866825} |
| RD_915546454484_000 | computation | Reference Data From Materials Project: {formula:Ta3SeI7,spaceGroup:P6_3mc,id:mp-29116} |
| RD_915552853632_000 | computation | Reference Data From Materials Project: {formula:PH9AuC3S3Cl,spaceGroup:Pbca,id:mp-603254} |
| RD_915553937566_000 | computation | Reference Data From Materials Project: {formula:BaAlBO3F2,spaceGroup:P-62c,id:mp-558491} |
| RD_915564669007_000 | computation | Reference Data From Materials Project: {formula:Nb2Se9,spaceGroup:P-1,id:mp-541106} |
| RD_915571453776_000 | computation | Reference Data From Materials Project: {formula:Cd(GaO2)2,spaceGroup:Fd-3m,id:mp-3443} |
| RD_915584426190_000 | computation | Reference Data From Materials Project: {formula:AsCl5,spaceGroup:Pnmm,id:mp-30106} |
| RD_915587561915_000 | computation | Reference Data From Materials Project: {formula:Hg3(ClO)2,spaceGroup:P2_1/c,id:mp-540645} |
| RD_915629746936_000 | computation | Reference Data From Materials Project: {formula:Rb10Si6O17,spaceGroup:Pbca,id:mp-556390} |
| RD_915637985950_000 | computation | Reference Data From Materials Project: {formula:TeAs(SeF3)2,spaceGroup:P2_12_12_1,id:mp-667447} |
| RD_915640288841_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(PO4)3,spaceGroup:Ia-3d,id:mp-863912} |
| RD_915662690517_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:P-1,id:mp-32436} |
| RD_915667893168_000 | computation | Reference Data From Materials Project: {formula:YB12,spaceGroup:Fm-3m,id:mp-7817} |
| RD_915668211589_000 | computation | Reference Data From Materials Project: {formula:LiP4WO12,spaceGroup:C2/c,id:mp-763442} |
| RD_915668258719_000 | computation | Reference Data From Materials Project: {formula:U2TeO2,spaceGroup:I4/mmm,id:mp-12625} |
| RD_915669669441_000 | computation | Reference Data From Materials Project: {formula:MnH4(SO5)2,spaceGroup:P-1,id:mp-772663} |
| RD_915679197022_000 | computation | Reference Data From Materials Project: {formula:ThH20C4S2N8O15,spaceGroup:C2/c,id:mp-707467} |
| RD_915690015132_000 | computation | Reference Data From Materials Project: {formula:Er2S3,spaceGroup:P2_1/m,id:mp-9092} |
| RD_915702878753_000 | computation | Reference Data From Materials Project: {formula:CuSe,spaceGroup:P4/nmm,id:mp-580226} |
| RD_915703922575_000 | computation | Reference Data From Materials Project: {formula:KHg,spaceGroup:P-1,id:mp-11462} |
| RD_915708462459_000 | computation | Reference Data From Materials Project: {formula:Gd(MnSi)2,spaceGroup:I4/mmm,id:mp-20448} |
| RD_915739289433_000 | computation | Reference Data From Materials Project: {formula:Th(FeP3)4,spaceGroup:Im3,id:mp-9619} |
| RD_915764505837_000 | computation | Reference Data From Materials Project: {formula:HoTa7O19,spaceGroup:P-6c2,id:mp-850779} |
| RD_915772982588_000 | computation | Reference Data From Materials Project: {formula:Ce5Mg41,spaceGroup:I4/m,id:mp-680586} |
| RD_915779712301_000 | computation | Reference Data From Materials Project: {formula:YPt2,spaceGroup:Fd-3m,id:mp-2674} |
| RD_915822842428_000 | computation | Reference Data From Materials Project: {formula:Ag,spaceGroup:P6_3/mmc,id:mp-10597} |
| RD_915825183345_000 | computation | Reference Data From Materials Project: {formula:Cr2Fe3Te(PO4)6,spaceGroup:R3,id:mp-777216} |
| RD_915826268741_000 | computation | Reference Data From Materials Project: {formula:CdPd3,spaceGroup:I4/mmm,id:mp-865985} |
| RD_915853359825_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:P-1,id:mp-758497} |
| RD_915856522376_000 | computation | Reference Data From Materials Project: {formula:CdP2H6O7,spaceGroup:P-1,id:mp-24407} |
| RD_915872848204_000 | computation | Reference Data From Materials Project: {formula:InGaBr4,spaceGroup:P2/c,id:mp-541283} |
| RD_915893086438_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_915902090469_000 | computation | Reference Data From Materials Project: {formula:LiNiO2,spaceGroup:P-1,id:mp-850062} |
| RD_915907545431_000 | computation | Reference Data From Materials Project: {formula:LiCoO2,spaceGroup:P6_3mc,id:mp-765899} |
| RD_915911969795_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CoO8,spaceGroup:P6_3mc,id:mp-775110} |
| RD_915920404014_000 | computation | Reference Data From Materials Project: {formula:MgZr3Tl10(MoO4)12,spaceGroup:R32,id:mp-743697} |
| RD_915923566392_000 | computation | Reference Data From Materials Project: {formula:W43N38,spaceGroup:Cm,id:mp-674509} |
| RD_915928477794_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_915949664350_000 | computation | Reference Data From Materials Project: {formula:TeWCl9,spaceGroup:P-1,id:mp-669325} |
| RD_915956535901_000 | computation | Reference Data From Materials Project: {formula:HgO2,spaceGroup:C2/m,id:mp-2278} |
| RD_915984127416_000 | computation | Reference Data From Materials Project: {formula:TbMg3,spaceGroup:Fm-3m,id:mp-7381} |
| RD_915991383103_000 | computation | Reference Data From Materials Project: {formula:ZrTlF5,spaceGroup:P2_1/c,id:mp-30997} |
| RD_915993152112_000 | computation | ClCs in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_916000002915_000 | computation | Reference Data From Materials Project: {formula:Hf5Sn3,spaceGroup:P6_3/mcm,id:mp-21104} |
| RD_916015268016_000 | computation | Reference Data From Materials Project: {formula:MnMoN2,spaceGroup:P6_3/mmc,id:mp-9374} |
| RD_916021832129_000 | computation | Reference Data From Materials Project: {formula:Tm,spaceGroup:Im-3m,id:mp-10661} |
| RD_916053196502_000 | computation | Reference Data From Materials Project: {formula:ZnH20Se2(NO7)2,spaceGroup:P2_1/c,id:mp-24759} |
| RD_916074513109_000 | computation | Reference Data From Materials Project: {formula:Yb(AlCl4)2,spaceGroup:I4_1/acd,id:mp-570106} |
| RD_916082002129_000 | computation | Reference Data From Materials Project: {formula:PmCl2,spaceGroup:P4_2/mnm,id:mp-863657} |
| RD_916082460717_000 | computation | Reference Data From Materials Project: {formula:PrAl,spaceGroup:Pm-3m,id:mp-10902} |
| RD_916107966941_000 | computation | NTi in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_916117572185_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_452315323730_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_452315323730_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_916127216477_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3(P2O7)2,spaceGroup:P2_1/c,id:mp-26823} |
| RD_916141349155_000 | computation | Reference Data From Materials Project: {formula:La3Ga5SnO14,spaceGroup:P321,id:mp-6788} |
| RD_916160190833_000 | computation | Reference Data From Materials Project: {formula:H24C8S(NO2)2,spaceGroup:P1,id:mp-695436} |
| RD_916183638284_000 | computation | Reference Data From Materials Project: {formula:ZrTe,spaceGroup:P-6m2,id:mp-1539} |
| RD_916189232161_000 | computation | Reference Data From Materials Project: {formula:InSe,spaceGroup:C2/m,id:mp-21405} |
| RD_916195337838_000 | computation | AlLi in AFLOW crystal prototype A4B9_mC26_12_2i_a4i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_916198195214_000 | computation | Reference Data From Materials Project: {formula:LiSbCSO7,spaceGroup:P2_1,id:mp-754902} |
| RD_916208488677_000 | computation | Reference Data From Materials Project: {formula:NaC2N3,spaceGroup:P2_1/c,id:mp-570248} |
| RD_916217978109_000 | computation | Reference Data From Materials Project: {formula:Li3Sb(PO4)2,spaceGroup:P2_1/c,id:mp-759406} |
| RD_916241721572_000 | computation | Reference Data From Materials Project: {formula:Li2Ti6PbO14,spaceGroup:Cmce,id:mp-558619} |
| RD_916248623635_000 | computation | Reference Data From Materials Project: {formula:UAl2Cu,spaceGroup:Fm-3m,id:mp-19872} |
| RD_916271345249_000 | computation | Reference Data From Materials Project: {formula:Na3V5O10,spaceGroup:P-1,id:mp-765742} |
| RD_916278236692_000 | computation | Reference Data From Materials Project: {formula:ScInIr2,spaceGroup:Fm-3m,id:mp-867187} |
| RD_916297701647_000 | computation | BN in AFLOW crystal prototype AB_oF32_70_e_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_916299370364_000 | computation | Reference Data From Materials Project: {formula:Mn6OF11,spaceGroup:P-1,id:mp-778778} |
| RD_916299586092_000 | computation | Reference Data From Materials Project: {formula:Ti2ZnTc,spaceGroup:Fm-3m,id:mp-866187} |
| RD_916303516221_000 | computation | Reference Data From Materials Project: {formula:SrZrO3,spaceGroup:Pm-3m,id:mp-3323} |
| RD_916348558107_000 | computation | Reference Data From Materials Project: {formula:LaPbAu2,spaceGroup:Fm-3m,id:mp-862663} |
| RD_916370168814_000 | computation | Reference Data From Materials Project: {formula:PmNi2Sn,spaceGroup:Fm-3m,id:mp-862952} |
| RD_916373268490_000 | computation | Reference Data From Materials Project: {formula:Na8Hg3,spaceGroup:R-3c,id:mp-541787} |
| RD_916412272854_000 | computation | Reference Data From Materials Project: {formula:Ag(AuS)2,spaceGroup:Pc,id:mp-35835} |
| RD_916428719045_000 | computation | Reference Data From Materials Project: {formula:Al2Si2O7,spaceGroup:C2/c,id:mp-755043} |
| RD_916442586620_000 | computation | Reference Data From Materials Project: {formula:ZrN,spaceGroup:Fm-3m,id:mp-1352} |
| RD_916473523080_000 | computation | Reference Data From Materials Project: {formula:BaH5BrO3,spaceGroup:P4/nmm,id:mp-642844} |
| RD_916476931579_000 | computation | Reference Data From Materials Project: {formula:LiPdW2,spaceGroup:Fm-3m,id:mp-631333} |
| RD_916480748272_000 | computation | Reference Data From Materials Project: {formula:LiV2F6,spaceGroup:P4_2/mnm,id:mp-559701} |
| RD_916488002101_000 | computation | Reference Data From Materials Project: {formula:Rb3ZnBr5,spaceGroup:Pnma,id:mp-505001} |
| RD_916492158406_000 | computation | Reference Data From Materials Project: {formula:BaNa6O4,spaceGroup:I-43m,id:mp-779453} |
| RD_916499435932_000 | computation | Reference Data From Materials Project: {formula:RuS2,spaceGroup:Pa3,id:mp-2030} |
| RD_916506373351_000 | computation | Si in AFLOW crystal prototype A_tP106_137_a5g4h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_916514842505_000 | computation | Reference Data From Materials Project: {formula:Zr6Ni(SnH5)2,spaceGroup:P-62c,id:mp-24672} |
| RD_916519410300_000 | computation | Reference Data From Materials Project: {formula:BaHg2Pb,spaceGroup:Fm-3m,id:mp-864618} |
| RD_916524718692_000 | computation | Reference Data From Materials Project: {formula:LiAl,spaceGroup:Fd-3m,id:mp-1067} |
| RD_916530744097_000 | computation | Reference Data From Materials Project: {formula:Li4Ni3(SnO5)2,spaceGroup:P-1,id:mp-762617} |
| RD_916555263689_000 | computation | Reference Data From Materials Project: {formula:TiCl2,spaceGroup:P-3m1,id:mp-28116} |
| RD_916576798908_000 | computation | Reference Data From Materials Project: {formula:Gd3NbO7,spaceGroup:C222_1,id:mp-780255} |
| RD_916580403787_000 | computation | Reference Data From Materials Project: {formula:Na3Sr7Ti7Nb3O30,spaceGroup:P1,id:mp-677709} |
| RD_916584609717_000 | computation | Reference Data From Materials Project: {formula:Ti3Sn,spaceGroup:Pm-3m,id:mp-570691} |
| RD_916598976915_000 | computation | Reference Data From Materials Project: {formula:ZnP2H15C5NO9,spaceGroup:P2_12_12_1,id:mp-707294} |
| RD_916608922599_000 | computation | Reference Data From Materials Project: {formula:Mn6O11F,spaceGroup:P1,id:mp-782686} |
| RD_916610701052_000 | computation | Reference Data From Materials Project: {formula:BaH2O3,spaceGroup:Pmc2_1,id:mp-642653} |
| RD_916615680774_000 | computation | Reference Data From Materials Project: {formula:Ca3YAl3B4O15,spaceGroup:Pm,id:mp-694012} |
| RD_916620301107_000 | computation | Reference Data From Materials Project: {formula:Ba3MnNb2O9,spaceGroup:P-3m1,id:mp-638406} |
| RD_916639025398_000 | computation | Reference Data From Materials Project: {formula:H7IN2,spaceGroup:Pcan,id:mp-721084} |
| RD_916655232270_000 | computation | Reference Data From Materials Project: {formula:Zr3NiSb7,spaceGroup:Pmcn,id:mp-22174} |
| RD_916657793875_000 | computation | Reference Data From Materials Project: {formula:La2B3Br,spaceGroup:P-6m2,id:mp-568985} |
| RD_916678333262_000 | computation | Reference Data From Materials Project: {formula:LiPr2IrO6,spaceGroup:P2_1/c,id:mp-11906} |
| RD_916689848127_000 | computation | Reference Data From Materials Project: {formula:Ba5P4,spaceGroup:Pnam,id:mp-17566} |
| RD_916698826317_000 | computation | Reference Data From Materials Project: {formula:Sc2TiO5,spaceGroup:Cmc2_1,id:mp-753401} |
| RD_916699021086_000 | computation | Reference Data From Materials Project: {formula:MoC,spaceGroup:P-6m2,id:mp-2305} |
| RD_916718752097_000 | computation | Reference Data From Materials Project: {formula:ScIr3,spaceGroup:Pm-3m,id:mp-12593} |
| RD_916734521140_000 | computation | Reference Data From Materials Project: {formula:Na2B3HO6,spaceGroup:P2_1/c,id:mp-706631} |
| RD_916736161186_000 | computation | Reference Data From Materials Project: {formula:LiVRh2,spaceGroup:Fm-3m,id:mp-867829} |
| RD_916742136757_000 | computation | Reference Data From Materials Project: {formula:Nd(SmSb)3,spaceGroup:P2_13,id:mp-675554} |
| RD_916742335815_000 | computation | Reference Data From Materials Project: {formula:NdMg3,spaceGroup:Fm-3m,id:mp-1787} |
| RD_916744036582_000 | computation | Reference Data From Materials Project: {formula:Li11Ti24O48,spaceGroup:Cm,id:mp-774528} |
| RD_916769958728_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P2_1/c,id:mp-773992} |
| RD_916796648579_000 | computation | Reference Data From Materials Project: {formula:Ti3CrSb2(PO4)6,spaceGroup:R3,id:mp-778268} |
| RD_916801860560_000 | computation | Reference Data From Materials Project: {formula:CuPO3,spaceGroup:P2_1/c,id:mp-766856} |
| RD_916804131293_000 | computation | Reference Data From Materials Project: {formula:NiAs2S6(NF3)6,spaceGroup:P2_1/c,id:mp-566281} |
| RD_916806640341_000 | computation | Reference Data From Materials Project: {formula:K2Pr2H3(S2O9)2,spaceGroup:P2_1/c,id:mp-707986} |
| RD_916819384651_000 | computation | Reference Data From Materials Project: {formula:Bi3O4F,spaceGroup:P2/c,id:mp-757162} |
| RD_916842151703_000 | computation | Reference Data From Materials Project: {formula:Pr7C3I10,spaceGroup:P-1,id:mp-645425} |
| RD_916853359958_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_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_916860924979_000 | computation | Reference Data From Materials Project: {formula:Sc4Ti3O12,spaceGroup:P-1,id:mp-675128} |
| RD_916871058465_000 | computation | Reference Data From Materials Project: {formula:ScNi2Sn,spaceGroup:Fm-3m,id:mp-4536} |
| RD_916882087340_000 | computation | Reference Data From Materials Project: {formula:YBiO3,spaceGroup:R3c,id:mp-768221} |
| RD_916888599188_000 | computation | Reference Data From Materials Project: {formula:Si2H2O3,spaceGroup:P1,id:mp-627349} |
| RD_916888884309_000 | computation | Reference Data From Materials Project: {formula:LaSbPt,spaceGroup:F-43m,id:mp-961702} |
| RD_916903828870_000 | computation | Reference Data From Materials Project: {formula:Ru3C10(NO6)2,spaceGroup:P2_1/c,id:mp-680280} |
| RD_916909180364_000 | computation | Reference Data From Materials Project: {formula:Sr3SnO,spaceGroup:Pm-3m,id:mp-7961} |
| RD_916922621432_000 | computation | Reference Data From Materials Project: {formula:Sr(SbPd)2,spaceGroup:P4/nmm,id:mp-8468} |
| RD_916929972509_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:C2/m,id:mp-764110} |
| RD_916976369406_000 | computation | Reference Data From Materials Project: {formula:Gd3Ga5O12,spaceGroup:Ia-3d,id:mp-2921} |
| RD_916996554493_000 | computation | Reference Data From Materials Project: {formula:Sm(Sb3Os)4,spaceGroup:Im3,id:mp-569082} |
| RD_917033216746_000 | computation | Reference Data From Materials Project: {formula:FePH5NO4F,spaceGroup:P1,id:mp-705481} |
| RD_917036369905_000 | computation | Reference Data From Materials Project: {formula:Te2WCl6,spaceGroup:P2_1/c,id:mp-662513} |
| RD_917036674987_000 | computation | Reference Data From Materials Project: {formula:CaCdAu2,spaceGroup:Fm-3m,id:mp-866010} |
| RD_917053195151_000 | computation | Reference Data From Materials Project: {formula:Na2PRuCO7,spaceGroup:P2_1/m,id:mp-767408} |
| RD_917075583777_000 | computation | Reference Data From Materials Project: {formula:Al4P3(HO5)3,spaceGroup:C2/c,id:mp-706709} |
| RD_917081809502_000 | computation | Reference Data From Materials Project: {formula:Li4Mn2Cr3Sb3O16,spaceGroup:Cm,id:mp-767785} |
| RD_917102108642_000 | computation | Reference Data From Materials Project: {formula:KCa(PO3)3,spaceGroup:P-6c2,id:mp-11625} |
| RD_917106400061_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:Fd-3m,id:mp-117} |
| RD_917136746350_000 | computation | Reference Data From Materials Project: {formula:K(MoS)3,spaceGroup:P6_3/m,id:mp-8116} |
| RD_917158850030_000 | computation | Reference Data From Materials Project: {formula:INO3,spaceGroup:P2_12_12_1,id:mp-754661} |
| RD_917169678301_000 | computation | Reference Data From Materials Project: {formula:FeGe,spaceGroup:P6/mmm,id:mp-22478} |
| RD_917185522407_000 | computation | Reference Data From Materials Project: {formula:BN3Cl2,spaceGroup:P2_1/c,id:mp-27486} |
| RD_917191123370_000 | computation | Reference Data From Materials Project: {formula:NbRhO4,spaceGroup:I4_1md,id:mp-756638} |
| RD_917202267362_000 | computation | Reference Data From Materials Project: {formula:K3Nb6VO19,spaceGroup:P-62m,id:mp-579728} |
| RD_917204837747_000 | computation | Reference Data From Materials Project: {formula:CsNdS2,spaceGroup:R-3m,id:mp-9081} |
| RD_917210832607_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:P2_1/c,id:mp-768378} |
| RD_917221509612_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:Pbn2_1,id:mp-768020} |
| RD_917222895992_000 | computation | Reference Data From Materials Project: {formula:CrSb(PO4)2,spaceGroup:P2_1/m,id:mp-775076} |
| RD_917233750026_000 | computation | Reference Data From Materials Project: {formula:CS14,spaceGroup:R-3m,id:mp-27814} |
| RD_917236734056_000 | computation | Reference Data From Materials Project: {formula:ErTa3O9,spaceGroup:Pnma,id:mp-773069} |
| RD_917238154622_000 | computation | Reference Data From Materials Project: {formula:Li4Ti2Nb3Ni3O16,spaceGroup:Cm,id:mp-775617} |
| RD_917243760971_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_076206240372_000 and ClusterEnergyAndForces_4atom_Si__TE_076206240372_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_917262458847_000 | computation | Reference Data From Materials Project: {formula:Er2Hf2O7,spaceGroup:Fd-3m,id:mp-557890} |
| RD_917286565404_000 | computation | Reference Data From Materials Project: {formula:GaCuPt2,spaceGroup:Fm-3m,id:mp-862791} |
| RD_917310091476_000 | computation | Reference Data From Materials Project: {formula:Y10U4O27,spaceGroup:P1,id:mp-685633} |
| RD_917318917997_000 | computation | Reference Data From Materials Project: {formula:Mn3Ag2(P2O7)2,spaceGroup:P-1,id:mp-562330} |
| RD_917336883054_000 | computation | Reference Data From Materials Project: {formula:ThAs,spaceGroup:Pm-3m,id:mp-19868} |
| RD_917349320334_000 | computation | Reference Data From Materials Project: {formula:Be2Fe,spaceGroup:P6_3/mmc,id:mp-2225} |
| RD_917365065648_000 | computation | Reference Data From Materials Project: {formula:MnZn,spaceGroup:Pm-3m,id:mp-11503} |
| RD_917365982869_000 | computation | Reference Data From Materials Project: {formula:K2(ReSe2)3,spaceGroup:C2/c,id:mp-541060} |
| RD_917372009973_000 | computation | Reference Data From Materials Project: {formula:CsSn,spaceGroup:I4_1/acd,id:mp-11055} |
| RD_917388507667_000 | computation | Reference Data From Materials Project: {formula:MnH11C5NO6,spaceGroup:Pbn2_1,id:mp-566740} |
| RD_917400543695_000 | computation | Reference Data From Materials Project: {formula:BaYBr5,spaceGroup:P2_1/c,id:mp-768416} |
| RD_917403520210_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-764994} |
| RD_917406158362_000 | computation | Reference Data From Materials Project: {formula:Ce3SnC,spaceGroup:Pm-3m,id:mp-20159} |
| RD_917410631304_000 | computation | Reference Data From Materials Project: {formula:K2Fe(CO)4,spaceGroup:Fddd,id:mp-565303} |
| RD_917429620219_000 | computation | Reference Data From Materials Project: {formula:Cs2CrF6,spaceGroup:Fm-3m,id:mp-557324} |
| RD_917448901532_000 | computation | Reference Data From Materials Project: {formula:Sr5Al9,spaceGroup:R-3m,id:mp-1109} |
| RD_917485869521_000 | computation | Reference Data From Materials Project: {formula:LiVPO5,spaceGroup:Pna2_1,id:mp-761362} |
| RD_917513745990_000 | computation | Reference Data From Materials Project: {formula:Ho2P4O13,spaceGroup:P2_1/c,id:mp-779147} |
| RD_917521987825_000 | computation | Reference Data From Materials Project: {formula:CoH18C6SO10,spaceGroup:P2_1/c,id:mp-744689} |
| RD_917522254509_000 | computation | Reference Data From Materials Project: {formula:Bi2Te7Cl8,spaceGroup:P-1,id:mp-30097} |
| RD_917533926080_000 | computation | Reference Data From Materials Project: {formula:CsScCl3,spaceGroup:P6_3/mmc,id:mp-27359} |
| RD_917542032647_000 | computation | Reference Data From Materials Project: {formula:TiMn2V,spaceGroup:Fm-3m,id:mp-865678} |
| RD_917542914806_000 | computation | Reference Data From Materials Project: {formula:TeC4(ClF3)2,spaceGroup:C2/c,id:mp-560559} |
| RD_917548840156_000 | computation | Reference Data From Materials Project: {formula:MnGa2Co,spaceGroup:Fm-3m,id:mp-623453} |
| RD_917597085364_000 | computation | Reference Data From Materials Project: {formula:Co2P5O16,spaceGroup:P2/c,id:mp-31620} |
| RD_917604767559_000 | computation | Reference Data From Materials Project: {formula:MnFeBO4,spaceGroup:Pm,id:mp-771061} |
| RD_917605336255_000 | computation | CaZn in AFLOW crystal prototype A5B3_tI32_140_cl_ah (Cr5B3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_917617996569_000 | computation | Reference Data From Materials Project: {formula:Ba7Al64O103,spaceGroup:P-62m,id:mp-667379} |
| RD_917626103422_000 | computation | Reference Data From Materials Project: {formula:Nb2Tl2O7,spaceGroup:Fd-3m,id:mp-33658} |
| RD_917652789807_000 | computation | Reference Data From Materials Project: {formula:DyGeIr,spaceGroup:Pmnb,id:mp-21323} |
| RD_917654400716_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SnO8,spaceGroup:P6_3mc,id:mp-772420} |
| RD_917663475008_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_917689706199_000 | computation | Reference Data From Materials Project: {formula:B(HO)3,spaceGroup:P-1,id:mp-23791} |
| RD_917725822359_000 | computation | Reference Data From Materials Project: {formula:V2Bi8O17,spaceGroup:Cm,id:mp-694856} |
| RD_917765597911_000 | computation | Reference Data From Materials Project: {formula:CrPt3,spaceGroup:Pm-3m,id:mp-2515} |
| RD_917771430886_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_917776721843_000 | computation | Reference Data From Materials Project: {formula:TiTc2W,spaceGroup:Fm-3m,id:mp-865810} |
| RD_917789775647_000 | computation | Reference Data From Materials Project: {formula:Li8(NiO2)5,spaceGroup:P-1,id:mp-850116} |
| RD_917799427956_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P2_1/c,id:mp-768042} |
| RD_917806762301_000 | computation | Reference Data From Materials Project: {formula:Cs5YO4,spaceGroup:Pmmn,id:mp-769228} |
| RD_917808488819_000 | computation | Reference Data From Materials Project: {formula:Li4V2C4SO16,spaceGroup:F222,id:mp-769578} |
| RD_917842094645_000 | computation | Reference Data From Materials Project: {formula:K9(NbAs3)2,spaceGroup:Pc,id:mp-676737} |
| RD_917858801277_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a pseudo-randomly generated 64-atom periodic, orthogonal cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_random_64atom_Si__TE_571729659368_000 and TriclinicPBCEnergyAndForces_random_64atom_Si__TE_571729659368_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 108 irredundant k-points). |
| RD_917866983855_000 | computation | Reference Data From Materials Project: {formula:TbAs,spaceGroup:Fm-3m,id:mp-2640} |
| RD_917958459226_000 | computation | Reference Data From Materials Project: {formula:CeF3,spaceGroup:P6_322,id:mp-22070} |
| RD_917968581509_000 | computation | Reference Data From Materials Project: {formula:InBi2Se4Br,spaceGroup:C2/m,id:mp-571169} |
| RD_917972012529_000 | computation | Reference Data From Materials Project: {formula:MnPO4,spaceGroup:P2_1/c,id:mp-540146} |
| RD_918063625675_000 | computation | Reference Data From Materials Project: {formula:HoFe5,spaceGroup:P6/mmm,id:mp-2812} |
| RD_918074698925_000 | computation | Reference Data From Materials Project: {formula:Cu6GeWS8,spaceGroup:P6_3mc,id:mp-557225} |
| RD_918076936673_000 | computation | Reference Data From Materials Project: {formula:ZrInNi2,spaceGroup:Fm-3m,id:mp-20744} |
| RD_918085367653_000 | computation | Reference Data From Materials Project: {formula:ZnH8(O2F)2,spaceGroup:Pca2_1,id:mp-706616} |
| RD_918093451403_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:P2/c,id:mp-776827} |
| RD_918112184708_000 | computation | Reference Data From Materials Project: {formula:Ba3SiI2,spaceGroup:Fddd,id:mp-569842} |
| RD_918112777123_000 | computation | Reference Data From Materials Project: {formula:TbCoC,spaceGroup:P4_2/mmc,id:mp-22158} |
| RD_918117176566_000 | computation | Reference Data From Materials Project: {formula:BaLaCuS3,spaceGroup:Pmnb,id:mp-18079} |
| RD_918120764339_000 | computation | Reference Data From Materials Project: {formula:TlIO3,spaceGroup:Pm-3m,id:mp-546200} |
| RD_918122684982_000 | computation | OSi in AFLOW crystal prototype A2B_tP12_92_b_a (alpha-Cristobalite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_918134696468_000 | computation | Reference Data From Materials Project: {formula:Li3Ti3CrO8,spaceGroup:R-3m,id:mp-773297} |
| RD_918141280970_000 | computation | Reference Data From Materials Project: {formula:YbSi2,spaceGroup:P6/mmm,id:mp-1671} |
| RD_918149215659_000 | computation | Reference Data From Materials Project: {formula:Ce14Y18O55,spaceGroup:P1,id:mp-531963} |
| RD_918155396667_000 | computation | Reference Data From Materials Project: {formula:LiCoSiO4,spaceGroup:P2_12_12_1,id:mp-762247} |
| RD_918159966808_000 | computation | Reference Data From Materials Project: {formula:Sc2CCl2,spaceGroup:P-3m1,id:mp-28479} |
| RD_918164401174_000 | computation | Reference Data From Materials Project: {formula:CeInPd,spaceGroup:P-62m,id:mp-21387} |
| RD_918171766571_000 | computation | Reference Data From Materials Project: {formula:Ce2Si7Rh15,spaceGroup:Pm-3m,id:mp-628614} |
| RD_918173254635_000 | computation | Reference Data From Materials Project: {formula:Fe3PtN,spaceGroup:Pm-3m,id:mp-510382} |
| RD_918184581696_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Mn2Cu3O16,spaceGroup:Cm,id:mp-763050} |
| RD_918199169231_000 | computation | W in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_918216156657_000 | computation | Reference Data From Materials Project: {formula:TiSiCu,spaceGroup:Pmnb,id:mp-20255} |
| RD_918217687661_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_918235329058_000 | computation | Reference Data From Materials Project: {formula:GdAsO4,spaceGroup:P4/nbm,id:mp-753976} |
| RD_918237160886_000 | computation | Reference Data From Materials Project: {formula:Li6Cr3Co(PO4)6,spaceGroup:P1,id:mp-770502} |
| RD_918237575090_000 | computation | Reference Data From Materials Project: {formula:CdI2,spaceGroup:P6_3mc,id:mp-570089} |
| RD_918243134460_000 | computation | Reference Data From Materials Project: {formula:Ca(CoP)2,spaceGroup:I4/mmm,id:mp-3210} |
| RD_918245463412_000 | computation | Reference Data From Materials Project: {formula:KPWCO7,spaceGroup:P2_1,id:mp-773250} |
| RD_918245745648_000 | computation | Si in AFLOW crystal prototype A_hP40_191_hjmno. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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} |