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_159138859308_000 | computation | Reference Data From Materials Project: {formula:NdGa2Ni,spaceGroup:Cmmm,id:mp-11396} |
| RD_159222460258_000 | computation | Reference Data From Materials Project: {formula:NaTi2O3,spaceGroup:P-3m1,id:mp-754375} |
| RD_159257591783_000 | computation | Reference Data From Materials Project: {formula:Ni3OF5,spaceGroup:P1,id:mp-763215} |
| RD_159260971635_000 | computation | Reference Data From Materials Project: {formula:LuTc2W,spaceGroup:Fm-3m,id:mp-866124} |
| RD_159282339517_000 | computation | Reference Data From Materials Project: {formula:Al2W,spaceGroup:P6_422,id:mp-12524} |
| RD_159287705796_000 | computation | Reference Data From Materials Project: {formula:Sc2CuOs,spaceGroup:Fm-3m,id:mp-867802} |
| RD_159293358119_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_159298599852_000 | computation | Reference Data From Materials Project: {formula:Y4C5,spaceGroup:Pmcb,id:mp-9459} |
| RD_159328284877_000 | computation | Reference Data From Materials Project: {formula:Zr6Co16Ge7,spaceGroup:Fm-3m,id:mp-672654} |
| RD_159357295536_000 | computation | Reference Data From Materials Project: {formula:LiHo2Rh,spaceGroup:Fm-3m,id:mp-865954} |
| RD_159367339881_000 | computation | Reference Data From Materials Project: {formula:V2SiO4,spaceGroup:Pbnm,id:mp-772381} |
| RD_159370898619_000 | computation | Reference Data From Materials Project: {formula:C3N4,spaceGroup:R3m,id:mp-570572} |
| RD_159382969935_000 | computation | Reference Data From Materials Project: {formula:MoH2Cl2O3,spaceGroup:Pmn2_1,id:mp-743614} |
| RD_159391980561_000 | computation | Reference Data From Materials Project: {formula:Eu(AlSi)2,spaceGroup:P-3m1,id:mp-20595} |
| RD_159392622128_000 | computation | Reference Data From Materials Project: {formula:Ta2Nb3O12,spaceGroup:P2_1/c,id:mp-780456} |
| RD_159401748615_000 | computation | Reference Data From Materials Project: {formula:NaTiF4,spaceGroup:Pbcn,id:mp-27264} |
| RD_159414863796_000 | computation | Reference Data From Materials Project: {formula:LaZnSbO,spaceGroup:P4/nmm,id:mp-12515} |
| RD_159416697284_000 | computation | OTi in AFLOW crystal prototype A2B_tI24_141_h_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_159436786620_000 | computation | Reference Data From Materials Project: {formula:ScBiO3,spaceGroup:C2/c,id:mp-555769} |
| RD_159456725485_000 | computation | BeO in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_159462595582_000 | computation | Reference Data From Materials Project: {formula:Fe10O11F9,spaceGroup:C2,id:mp-774395} |
| RD_159469213214_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_159470686645_000 | computation | Reference Data From Materials Project: {formula:CsCr5Te8,spaceGroup:C2/m,id:mp-866025} |
| RD_159475437929_000 | computation | Reference Data From Materials Project: {formula:RbH2SNO3,spaceGroup:Pbca,id:mp-773491} |
| RD_159476445908_000 | computation | Reference Data From Materials Project: {formula:Fe2CuAs2(HO5)2,spaceGroup:P-1,id:mp-644028} |
| RD_159487797916_000 | computation | Reference Data From Materials Project: {formula:Cs3ZnH5,spaceGroup:I4/mcm,id:mp-643702} |
| RD_159489197059_000 | computation | OV in AFLOW crystal prototype A3B2_hR10_167_e_c (Corundum). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_159499343831_000 | computation | Reference Data From Materials Project: {formula:Na5Ni2P2(CO7)2,spaceGroup:P1,id:mp-775696} |
| RD_159503882837_000 | computation | Reference Data From Materials Project: {formula:Ba9(LaS6)2,spaceGroup:C2/m,id:mp-675219} |
| RD_159504613172_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co(PO4)4,spaceGroup:Pm,id:mp-762290} |
| RD_159540959113_000 | computation | Reference Data From Materials Project: {formula:Nb9Co4Ge,spaceGroup:I4/mcm,id:mp-505764} |
| RD_159547014627_000 | computation | Reference Data From Materials Project: {formula:InSe,spaceGroup:P6_3/mmc,id:mp-20485} |
| RD_159551433163_000 | computation | Reference Data From Materials Project: {formula:LuMg,spaceGroup:Pm-3m,id:mp-2195} |
| RD_159566618585_000 | computation | Reference Data From Materials Project: {formula:NbH2,spaceGroup:Fm-3m,id:mp-24154} |
| RD_159569573887_000 | computation | Reference Data From Materials Project: {formula:Bi2B8O15,spaceGroup:P2_1,id:mp-542931} |
| RD_159581433402_000 | computation | Reference Data From Materials Project: {formula:MnPH5CO4,spaceGroup:Pna2_1,id:mp-743541} |
| RD_159613877493_000 | computation | Reference Data From Materials Project: {formula:Ba4NaMn2O9,spaceGroup:P321,id:mp-566600} |
| RD_159627990292_000 | computation | Reference Data From Materials Project: {formula:Eu2Sn2O7,spaceGroup:Fd-3m,id:mp-505306} |
| RD_159633743527_000 | computation | Reference Data From Materials Project: {formula:ZrS,spaceGroup:Fm-3m,id:mp-1925} |
| RD_159638172011_000 | computation | Reference Data From Materials Project: {formula:MgZn2,spaceGroup:Ccmm,id:mp-567626} |
| RD_159671516053_000 | computation | Reference Data From Materials Project: {formula:PrMgHg2,spaceGroup:Fm-3m,id:mp-862758} |
| RD_159674099206_000 | computation | Reference Data From Materials Project: {formula:SmGeRu,spaceGroup:Pmcn,id:mp-20655} |
| RD_159684555517_000 | computation | Reference Data From Materials Project: {formula:LiZr2O4,spaceGroup:Fd-3m,id:mp-772214} |
| RD_159685959209_000 | computation | Reference Data From Materials Project: {formula:SrInAu,spaceGroup:Pmnb,id:mp-22529} |
| RD_159751161612_000 | computation | Reference Data From Materials Project: {formula:HfBe13,spaceGroup:Fm-3c,id:mp-1878} |
| RD_159764964566_000 | computation | Reference Data From Materials Project: {formula:PmZnAu2,spaceGroup:Fm-3m,id:mp-862974} |
| RD_159798713887_000 | computation | Reference Data From Materials Project: {formula:ErCu5,spaceGroup:F-43m,id:mp-30579} |
| RD_159804922184_000 | computation | Reference Data From Materials Project: {formula:Ti5Pb5O14,spaceGroup:P1,id:mp-757480} |
| RD_159807672368_000 | computation | Reference Data From Materials Project: {formula:Ba(BrO3)2,spaceGroup:F2dd,id:mp-28514} |
| RD_159816511802_000 | computation | Reference Data From Materials Project: {formula:Ce5(In2Pt)2,spaceGroup:Pmcb,id:mp-670677} |
| RD_159847240967_000 | computation | Reference Data From Materials Project: {formula:Tm3PbC,spaceGroup:Pm-3m,id:mp-22542} |
| RD_159878867068_000 | computation | Reference Data From Materials Project: {formula:Gd3NbO7,spaceGroup:Cmcm,id:mp-781897} |
| RD_159890383552_000 | computation | Reference Data From Materials Project: {formula:BiPd,spaceGroup:P2_1,id:mp-23206} |
| RD_159897228730_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_159900026554_000 | computation | Reference Data From Materials Project: {formula:Mg44Rh7,spaceGroup:F-43m,id:mp-570153} |
| RD_159954139709_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P1,id:mp-851039} |
| RD_159977772941_000 | computation | Reference Data From Materials Project: {formula:KBa4Sb3O,spaceGroup:I4/mcm,id:mp-557761} |
| RD_159996129412_000 | computation | Reference Data From Materials Project: {formula:Y2B3C2,spaceGroup:Cmmm,id:mp-29896} |
| RD_160011695034_000 | computation | Reference Data From Materials Project: {formula:K4Ba(SiO3)3,spaceGroup:C2cm,id:mp-558347} |
| RD_160015682271_000 | computation | Reference Data From Materials Project: {formula:LiTiFeO4,spaceGroup:Imcm,id:mp-762701} |
| RD_160020467810_000 | computation | Reference Data From Materials Project: {formula:Hf2InC,spaceGroup:P6_3/mmc,id:mp-22156} |
| RD_160036146852_000 | computation | Reference Data From Materials Project: {formula:LiH2IO,spaceGroup:P2/m,id:mp-643708} |
| RD_160038934662_000 | computation | Reference Data From Materials Project: {formula:SrCa2I6,spaceGroup:C2/c,id:mp-755020} |
| RD_160040851371_000 | computation | Reference Data From Materials Project: {formula:LiCoCuO4,spaceGroup:P-1,id:mp-767935} |
| RD_160061020703_000 | computation | IRb in AFLOW crystal prototype A3B_oP16_62_3c_c (NH4I3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160069345566_000 | computation | Reference Data From Materials Project: {formula:ScN,spaceGroup:Pm-3m,id:mp-12981} |
| RD_160090772714_000 | computation | Reference Data From Materials Project: {formula:Nb5Ge3,spaceGroup:I4/mcm,id:mp-16842} |
| RD_160103193156_000 | computation | Reference Data From Materials Project: {formula:Mn3SnO8,spaceGroup:P6_3mc,id:mp-771670} |
| RD_160105960855_000 | computation | Reference Data From Materials Project: {formula:Ba3Sc(BO2)9,spaceGroup:P6_3/m,id:mp-557994} |
| RD_160107684262_000 | computation | Reference Data From Materials Project: {formula:Mg3Au,spaceGroup:P6_3/mmc,id:mp-11251} |
| RD_160131890509_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_154_c_a (alphaQuartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_160158663246_000 | computation | Reference Data From Materials Project: {formula:ZnH12N4(ClO4)2,spaceGroup:F-43m,id:mp-23998} |
| RD_160171675340_000 | computation | Reference Data From Materials Project: {formula:Tb2Te4O11,spaceGroup:C2/c,id:mp-31245} |
| RD_160178876604_000 | computation | MnO in AFLOW crystal prototype A3B4_tI28_141_ad_h (Hausmannite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_160195146620_000 | computation | Reference Data From Materials Project: {formula:La2Mg17,spaceGroup:P6_3/mmc,id:mp-30752} |
| RD_160199522689_000 | computation | Reference Data From Materials Project: {formula:PmAg2Sn,spaceGroup:Fm-3m,id:mp-862877} |
| RD_160202985412_000 | computation | Reference Data From Materials Project: {formula:Si5Pt12,spaceGroup:P4/n,id:mp-567618} |
| RD_160217431185_000 | computation | Reference Data From Materials Project: {formula:AlB2,spaceGroup:P6/mmm,id:mp-944} |
| RD_160227170328_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_180_i_d (beta-Quartz). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_160228337875_000 | computation | Reference Data From Materials Project: {formula:ThI4,spaceGroup:P2_1/c,id:mp-27697} |
| RD_160239124654_000 | computation | Reference Data From Materials Project: {formula:K4N2O5,spaceGroup:C2/c,id:mp-677509} |
| RD_160244557176_000 | computation | GaN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_160253505080_000 | computation | Reference Data From Materials Project: {formula:SmMgHg2,spaceGroup:Fm-3m,id:mp-867181} |
| RD_160256380680_000 | computation | Reference Data From Materials Project: {formula:Na2Ti3Fe(PO4)6,spaceGroup:R3,id:mp-774023} |
| RD_160260681241_000 | computation | Reference Data From Materials Project: {formula:P2WO8,spaceGroup:P2_1/c,id:mp-767148} |
| RD_160273558671_000 | computation | Reference Data From Materials Project: {formula:TbTiSi,spaceGroup:P4/nmm,id:mp-22532} |
| RD_160281269948_000 | computation | Reference Data From Materials Project: {formula:Rb5FeO4,spaceGroup:P2_1/c,id:mp-770083} |
| RD_160290516916_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P1,id:mp-767316} |
| RD_160297749969_000 | computation | Reference Data From Materials Project: {formula:Li2CrFeO4,spaceGroup:P-1,id:mp-769992} |
| RD_160301828335_000 | computation | Reference Data From Materials Project: {formula:YbBiO3,spaceGroup:P1,id:mp-676312} |
| RD_160303357169_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3SnO8,spaceGroup:P2_1,id:mp-864004} |
| RD_160322462347_000 | computation | Reference Data From Materials Project: {formula:Ca2SiO4,spaceGroup:P2_1/c,id:mp-758006} |
| RD_160326726638_000 | computation | Reference Data From Materials Project: {formula:Cs2Mo2O11,spaceGroup:P-1,id:mp-645299} |
| RD_160331272800_000 | computation | Reference Data From Materials Project: {formula:RuH24C7S3NCl3O4,spaceGroup:P2_1/c,id:mp-738597} |
| RD_160333655086_000 | computation | Reference Data From Materials Project: {formula:RbSb2,spaceGroup:C2/m,id:mp-568018} |
| RD_160333695478_000 | computation | Reference Data From Materials Project: {formula:S3(NO)2,spaceGroup:C2/c,id:mp-556439} |
| RD_160360517783_000 | computation | Reference Data From Materials Project: {formula:Ti2FeIr,spaceGroup:Fm-3m,id:mp-861672} |
| RD_160405019493_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Si3BrO12,spaceGroup:P-43n,id:mp-23147} |
| RD_160405652872_000 | computation | Reference Data From Materials Project: {formula:GeTe,spaceGroup:Pnca,id:mp-628781} |
| RD_160416071303_000 | computation | Reference Data From Materials Project: {formula:Yb3Se4,spaceGroup:Pmnb,id:mp-542601} |
| RD_160418694458_000 | computation | Reference Data From Materials Project: {formula:CsAlAgF6,spaceGroup:Pmnb,id:mp-561999} |
| RD_160424975637_000 | computation | Reference Data From Materials Project: {formula:Co9Se8,spaceGroup:Fm-3m,id:mp-22745} |
| RD_160465721743_000 | computation | Reference Data From Materials Project: {formula:Sr3Li3Cu3(PO4)4,spaceGroup:Pc,id:mp-780775} |
| RD_160501106645_000 | computation | Pb 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_160504378717_000 | computation | BZr in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_160515060708_000 | computation | GaN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_160526178795_000 | computation | Reference Data From Materials Project: {formula:Pr3SiAgS7,spaceGroup:P6_3,id:mp-867322} |
| RD_160527093640_000 | computation | Reference Data From Materials Project: {formula:B2Au,spaceGroup:P6/mmm,id:mp-10681} |
| RD_160550401778_000 | computation | NiZr in AFLOW crystal prototype A5B_cF24_216_ae_c (AuBe5). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160566773643_000 | computation | Reference Data From Materials Project: {formula:NaSr2CrF8,spaceGroup:P2_1/c,id:mp-653560} |
| RD_160568157540_000 | computation | Reference Data From Materials Project: {formula:W,spaceGroup:Im-3m,id:mp-91} |
| RD_160579672841_000 | computation | Reference Data From Materials Project: {formula:Ti,spaceGroup:P6_3/mmc,id:mp-46} |
| RD_160585289888_000 | computation | Reference Data From Materials Project: {formula:Mn(PO3)3,spaceGroup:P2_12_12_1,id:mp-25697} |
| RD_160599145060_000 | computation | Reference Data From Materials Project: {formula:KNdTe2,spaceGroup:R-3m,id:mp-11740} |
| RD_160611877610_000 | computation | Reference Data From Materials Project: {formula:NaCa9TaTi9O30,spaceGroup:Pm,id:mp-677027} |
| RD_160636699840_000 | computation | Reference Data From Materials Project: {formula:Li2MnCu3O8,spaceGroup:R-3m,id:mp-775242} |
| RD_160677505128_000 | computation | Reference Data From Materials Project: {formula:Ca3(PO4)2,spaceGroup:R-3m,id:mp-3487} |
| RD_160689184240_000 | computation | Reference Data From Materials Project: {formula:YGa2Co3,spaceGroup:P6/mmm,id:mp-30557} |
| RD_160690846702_000 | computation | Reference Data From Materials Project: {formula:Sn4P2O9,spaceGroup:Pnma,id:mp-766929} |
| RD_160724594332_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_700998615333_000 and ClusterEnergyAndForces_5atom_Si__TE_700998615333_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_160724714141_000 | computation | Reference Data From Materials Project: {formula:H7C3N3O5,spaceGroup:C2/c,id:mp-733610} |
| RD_160729433256_000 | computation | Reference Data From Materials Project: {formula:Sr4Bi3,spaceGroup:I-43d,id:mp-30893} |
| RD_160746298193_000 | computation | Reference Data From Materials Project: {formula:Li3NiPCO7,spaceGroup:P2_1,id:mp-767326} |
| RD_160756780738_000 | computation | Reference Data From Materials Project: {formula:La3C3Cl2,spaceGroup:P2_1/c,id:mp-570942} |
| RD_160757159458_000 | computation | Reference Data From Materials Project: {formula:Mn5Ge2,spaceGroup:P6_3cm,id:mp-704981} |
| RD_160774533724_000 | computation | Reference Data From Materials Project: {formula:Ni6OF11,spaceGroup:C2mm,id:mp-764779} |
| RD_160784160502_000 | computation | Reference Data From Materials Project: {formula:Sr5(CoO3)4,spaceGroup:P-3c1,id:mp-704141} |
| RD_160789636300_000 | computation | Reference Data From Materials Project: {formula:La2CdS4,spaceGroup:I-42d,id:mp-36395} |
| RD_160797950266_000 | computation | Reference Data From Materials Project: {formula:Ba3Sc(BO2)9,spaceGroup:P6_3/m,id:mp-557994} |
| RD_160809046897_000 | computation | SZn in AFLOW crystal prototype AB_hP44_156_8a7b7c_8a7b7c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_160812517341_000 | computation | Reference Data From Materials Project: {formula:RbGdTe4,spaceGroup:P4/nbm,id:mp-19914} |
| RD_160823110082_000 | computation | Reference Data From Materials Project: {formula:Tb2CsCu3Se5,spaceGroup:Cmcm,id:mp-6182} |
| RD_160852568478_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pa, fcc Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-10740) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_160855977416_000 | computation | Reference Data From Materials Project: {formula:Mn(AgO2)2,spaceGroup:Pcmn,id:mp-554049} |
| RD_160872362804_000 | computation | Reference Data From Materials Project: {formula:Cr2FeO4,spaceGroup:Ibmm,id:mp-35432} |
| RD_160873110199_000 | computation | Reference Data From Materials Project: {formula:Rb3AuO,spaceGroup:Pm-3m,id:mp-4405} |
| RD_160878721971_000 | computation | Reference Data From Materials Project: {formula:CaC2,spaceGroup:I4/mmm,id:mp-2482} |
| RD_160927674377_000 | computation | Reference Data From Materials Project: {formula:Li3Mo2(PO4)3,spaceGroup:R-3,id:mp-32098} |
| RD_160927702163_000 | computation | Reference Data From Materials Project: {formula:Pr2ZnRu,spaceGroup:Fm-3m,id:mp-861506} |
| RD_160939120634_000 | computation | Reference Data From Materials Project: {formula:Li3VPCO7,spaceGroup:P2_1,id:mp-767310} |
| RD_160939808670_000 | computation | Reference Data From Materials Project: {formula:Ca2AsI,spaceGroup:R-3m,id:mp-28554} |
| RD_160943038389_000 | computation | Reference Data From Materials Project: {formula:AlBiBr6,spaceGroup:P-1,id:mp-31268} |
| RD_160951537398_000 | computation | Reference Data From Materials Project: {formula:CaNi2,spaceGroup:Fd-3m,id:mp-2295} |
| RD_160965201244_000 | computation | Reference Data From Materials Project: {formula:Bi2SeO6,spaceGroup:Cmce,id:mp-754798} |
| RD_160978731890_000 | computation | Reference Data From Materials Project: {formula:Al3Pd2,spaceGroup:P-3m1,id:mp-10901} |
| RD_160993319313_000 | computation | Reference Data From Materials Project: {formula:VCo2Si,spaceGroup:Fm-3m,id:mp-20586} |
| RD_160994751919_000 | computation | Reference Data From Materials Project: {formula:Ni(XeF7)4,spaceGroup:C2/c,id:mp-566558} |
| RD_161026757156_000 | computation | Reference Data From Materials Project: {formula:Er2NiRu,spaceGroup:Fm-3m,id:mp-862615} |
| RD_161046535549_000 | computation | Reference Data From Materials Project: {formula:Os3C9S2O9,spaceGroup:P-1,id:mp-608431} |
| RD_161054757546_000 | computation | Reference Data From Materials Project: {formula:Bi2Pd3S2,spaceGroup:I2_13,id:mp-23012} |
| RD_161061338063_000 | computation | Reference Data From Materials Project: {formula:Na2CrO4,spaceGroup:R-3,id:mp-764193} |
| RD_161089333790_000 | computation | Reference Data From Materials Project: {formula:Li7Cr3Fe(PO4)6,spaceGroup:R3,id:mp-780107} |
| RD_161091057670_000 | computation | Reference Data From Materials Project: {formula:TiBe,spaceGroup:Pm-3m,id:mp-11279} |
| RD_161106714871_000 | computation | Reference Data From Materials Project: {formula:Na3Hg,spaceGroup:Fm-3m,id:mp-29551} |
| RD_161108430017_000 | computation | Reference Data From Materials Project: {formula:Np(MnSi)2,spaceGroup:I4/mmm,id:mp-570009} |
| RD_161156827178_000 | computation | Reference Data From Materials Project: {formula:Ga,spaceGroup:R-3m,id:mp-569007} |
| RD_161168113977_000 | computation | Reference Data From Materials Project: {formula:KNaSmTaO5,spaceGroup:P4/nmm,id:mp-861957} |
| RD_161200289610_000 | computation | Li in AFLOW crystal prototype A_hR3_166_ac (alpha-Sm). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_161216141916_000 | computation | Reference Data From Materials Project: {formula:Si2W,spaceGroup:P6_222,id:mp-8939} |
| RD_161233757153_000 | computation | Reference Data From Materials Project: {formula:VAsO4,spaceGroup:P2_1/c,id:mp-761296} |
| RD_161237649242_000 | computation | C in AFLOW crystal prototype A_hP12_194_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': 0} |
| RD_161243219681_000 | computation | Reference Data From Materials Project: {formula:Sr(GaO2)2,spaceGroup:P2_1/c,id:mp-4851} |
| RD_161247516562_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:R3,id:mp-540125} |
| RD_161249796527_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Cu3(WO8)2,spaceGroup:Cm,id:mp-765805} |
| RD_161249965076_000 | computation | Reference Data From Materials Project: {formula:Li4MnFe3(PO4)4,spaceGroup:Pm,id:mp-766114} |
| RD_161270645174_000 | computation | Reference Data From Materials Project: {formula:Tm2RuPt,spaceGroup:Fm-3m,id:mp-866119} |
| RD_161276522795_000 | computation | Reference Data From Materials Project: {formula:NbTlBr4O,spaceGroup:C2,id:mp-551826} |
| RD_161285514286_000 | computation | Reference Data From Materials Project: {formula:Li,spaceGroup:P6_3/mmc,id:mp-10173} |
| RD_161316889218_000 | computation | Reference Data From Materials Project: {formula:Hf,spaceGroup:Fm-3m,id:mp-8640} |
| RD_161323179354_000 | computation | Reference Data From Materials Project: {formula:Ba3SrNb2O9,spaceGroup:P6_3/m,id:mp-540949} |
| RD_161346533091_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_161389740430_000 | computation | Reference Data From Materials Project: {formula:Ba2CoF6,spaceGroup:I4/mmm,id:mp-555307} |
| RD_161393167136_000 | computation | Reference Data From Materials Project: {formula:CeC2,spaceGroup:I4/mmm,id:mp-2839} |
| RD_161393423646_000 | computation | Reference Data From Materials Project: {formula:Rb2Ta15O32,spaceGroup:R-3,id:mp-28531} |
| RD_161394257572_000 | computation | Reference Data From Materials Project: {formula:Eu3TaO6,spaceGroup:Fm-3m,id:mp-21406} |
| RD_161399072917_000 | computation | Reference Data From Materials Project: {formula:Fe4OF7,spaceGroup:P1,id:mp-774048} |
| RD_161407096465_000 | computation | Reference Data From Materials Project: {formula:SiOs,spaceGroup:P2_13,id:mp-2488} |
| RD_161413488741_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_161446940970_000 | computation | Reference Data From Materials Project: {formula:Rb3Pr2(NO3)9,spaceGroup:P4_332,id:mp-679928} |
| RD_161451878820_000 | computation | Reference Data From Materials Project: {formula:Tb3CrSe6,spaceGroup:Pmnn,id:mp-505638} |
| RD_161453018229_000 | computation | Reference Data From Materials Project: {formula:Yb2HgGe,spaceGroup:Fm-3m,id:mp-865909} |
| RD_161455721812_000 | computation | Reference Data From Materials Project: {formula:Cs2CuCl4,spaceGroup:Pmnb,id:mp-616439} |
| RD_161465171568_000 | computation | Reference Data From Materials Project: {formula:LiLa(PO3)4,spaceGroup:C2/c,id:mp-560866} |
| RD_161472570268_000 | computation | Reference Data From Materials Project: {formula:ZrCdCu2,spaceGroup:Fm-3m,id:mp-11293} |
| RD_161481745218_000 | computation | Reference Data From Materials Project: {formula:Al12W,spaceGroup:Im3,id:mp-11227} |
| RD_161486946259_000 | computation | Reference Data From Materials Project: {formula:Zr2CuS4,spaceGroup:Fd-3m,id:mp-14025} |
| RD_161488696041_000 | computation | Reference Data From Materials Project: {formula:CaSi,spaceGroup:Cmcm,id:mp-1563} |
| RD_161530928517_000 | computation | Reference Data From Materials Project: {formula:Sr3NiRhO6,spaceGroup:R-3c,id:mp-542294} |
| RD_161533234112_000 | computation | Reference Data From Materials Project: {formula:MnB2,spaceGroup:P6/mmm,id:mp-585} |
| RD_161545826733_000 | computation | Reference Data From Materials Project: {formula:Be2CuRh,spaceGroup:Fm-3m,id:mp-865308} |
| RD_161549011015_000 | computation | Reference Data From Materials Project: {formula:Ba10V10O29,spaceGroup:P1,id:mp-766994} |
| RD_161567706116_000 | computation | Reference Data From Materials Project: {formula:UCdO4,spaceGroup:R-3m,id:mp-14000} |
| RD_161579608538_000 | computation | Reference Data From Materials Project: {formula:Hf2Ga,spaceGroup:I4/mcm,id:mp-30572} |
| RD_161595177103_000 | computation | Reference Data From Materials Project: {formula:U3Co7B2,spaceGroup:P6_3/mmc,id:mp-505344} |
| RD_161607978193_000 | computation | Reference Data From Materials Project: {formula:Li20Co21O40,spaceGroup:I-4,id:mp-776148} |
| RD_161629475393_000 | computation | Reference Data From Materials Project: {formula:BeBiOs2,spaceGroup:F-43m,id:mp-631507} |
| RD_161632056335_000 | computation | Reference Data From Materials Project: {formula:Li3BrO,spaceGroup:Pm-3m,id:mp-28593} |
| RD_161634023540_000 | computation | Reference Data From Materials Project: {formula:ScTlS2,spaceGroup:P6_3/mmc,id:mp-13312} |
| RD_161641949893_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:P1,id:mp-762146} |
| RD_161647409567_000 | computation | Reference Data From Materials Project: {formula:HoSbRh2,spaceGroup:Fm-3m,id:mp-864660} |
| RD_161656375540_000 | computation | Reference Data From Materials Project: {formula:Ho2O3,spaceGroup:Pn-3m,id:mp-685148} |
| RD_161675215425_000 | computation | Reference Data From Materials Project: {formula:Ca14Si19,spaceGroup:R-3c,id:mp-29013} |
| RD_161697969274_000 | computation | Reference Data From Materials Project: {formula:Zn(PO3)2,spaceGroup:C2/c,id:mp-8230} |
| RD_161702739644_000 | computation | Reference Data From Materials Project: {formula:Ga7(CuSe4)3,spaceGroup:Cm,id:mp-676349} |
| RD_161703353548_000 | computation | AlNi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_161703453035_000 | computation | Reference Data From Materials Project: {formula:Li4La5Ti6Nb2O26,spaceGroup:Cmmm,id:mp-766091} |
| RD_161711189336_000 | computation | Reference Data From Materials Project: {formula:Ti3Hg,spaceGroup:Pm-3n,id:mp-2354} |
| RD_161723353250_000 | computation | Reference Data From Materials Project: {formula:Eu3Fe5O12,spaceGroup:Ia-3d,id:mp-566538} |
| RD_161729061163_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_161745298255_000 | computation | Reference Data From Materials Project: {formula:KBaFe2(PO4)3,spaceGroup:P2_13,id:mp-743573} |
| RD_161759408327_000 | computation | Reference Data From Materials Project: {formula:TiNiGe,spaceGroup:Pmnb,id:mp-16356} |
| RD_161795147256_000 | computation | Reference Data From Materials Project: {formula:YbZnPt,spaceGroup:Pmnb,id:mp-13026} |
| RD_161820322190_000 | computation | Reference Data From Materials Project: {formula:K2NaAlH6,spaceGroup:Fm-3m,id:mp-24412} |
| RD_161825842142_000 | computation | Reference Data From Materials Project: {formula:Hf5Si3,spaceGroup:P6_3/mcm,id:mp-15965} |
| RD_161827059851_000 | computation | Reference Data From Materials Project: {formula:ZnP2(HO3)2,spaceGroup:R-3,id:mp-703593} |
| RD_161839673588_000 | computation | Reference Data From Materials Project: {formula:Pr3(Al2Si3)2,spaceGroup:P-3m1,id:mp-571302} |
| RD_161849156844_000 | computation | Reference Data From Materials Project: {formula:LiCo2OF3,spaceGroup:P-3m1,id:mp-764154} |
| RD_161871260430_000 | computation | CFe in AFLOW crystal prototype AB2_oP12_62_c_2c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_161872703790_000 | computation | Reference Data From Materials Project: {formula:AsH12C4I3,spaceGroup:P4_2/m,id:mp-707477} |
| RD_161880348694_000 | computation | Reference Data From Materials Project: {formula:U3Si,spaceGroup:Pm-3m,id:mp-570637} |
| RD_161883537087_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2CuO6,spaceGroup:C2/m,id:mp-774874} |
| RD_161888866171_000 | computation | BZr 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_161892787117_000 | computation | Reference Data From Materials Project: {formula:Pr6MnS10,spaceGroup:P1,id:mp-685513} |
| RD_161902764319_000 | computation | Reference Data From Materials Project: {formula:Ti3AlC2,spaceGroup:P6_3/mmc,id:mp-3747} |
| RD_161919749786_000 | computation | Reference Data From Materials Project: {formula:Y3AlO6,spaceGroup:Cmc2_1,id:mp-754979} |
| RD_161953438954_000 | computation | Reference Data From Materials Project: {formula:NaNb(OF)2,spaceGroup:P2_1/c,id:mp-555305} |
| RD_161960055977_000 | computation | Reference Data From Materials Project: {formula:TbBa4(RuO4)3,spaceGroup:R-3m,id:mp-6049} |
| RD_161961648101_000 | computation | Reference Data From Materials Project: {formula:Li3VSi2O7,spaceGroup:Pbnm,id:mp-767270} |
| RD_161966881183_000 | computation | Reference Data From Materials Project: {formula:Co4Ge(CO)13,spaceGroup:P-1,id:mp-652229} |
| RD_161967080683_000 | computation | Reference Data From Materials Project: {formula:PmCdAu2,spaceGroup:Fm-3m,id:mp-862891} |
| RD_161973039694_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_163807559834_000 and ClusterEnergyAndForces_3atom_Si__TE_163807559834_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_161987855564_000 | computation | Reference Data From Materials Project: {formula:AuCl,spaceGroup:I4_1/amd,id:mp-32780} |
| RD_161992230762_000 | computation | Reference Data From Materials Project: {formula:MoO2,spaceGroup:Fd-3m,id:mp-25578} |
| RD_161993394841_000 | computation | Reference Data From Materials Project: {formula:ZnH12C3S4(N3O2)2,spaceGroup:Pca2_1,id:mp-774708} |
| RD_161995475822_000 | computation | Reference Data From Materials Project: {formula:I,spaceGroup:Im-3m,id:mp-684663} |
| RD_162000549283_000 | computation | Reference Data From Materials Project: {formula:Mg2BiPO6,spaceGroup:Ccmm,id:mp-555257} |
| RD_162006435761_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2V5O12,spaceGroup:C2,id:mp-762584} |
| RD_162009281648_000 | computation | Reference Data From Materials Project: {formula:KCu4S3,spaceGroup:P4/mmm,id:mp-27677} |
| RD_162010374219_000 | computation | Reference Data From Materials Project: {formula:RbHO,spaceGroup:P2_1/m,id:mp-643043} |
| RD_162020489168_000 | computation | Reference Data From Materials Project: {formula:Ca2PrO4,spaceGroup:Pbam,id:mp-755624} |
| RD_162029389622_000 | computation | Reference Data From Materials Project: {formula:Ca5(GaSb3)2,spaceGroup:Pmcb,id:mp-17985} |
| RD_162034093822_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:R3,id:mp-759526} |
| RD_162042673639_000 | computation | Reference Data From Materials Project: {formula:SrCu2(BO3)2,spaceGroup:I-42m,id:mp-6602} |
| RD_162067045190_000 | computation | Reference Data From Materials Project: {formula:Bi2PdO4,spaceGroup:P4/ncc,id:mp-29259} |
| RD_162070713297_000 | computation | Reference Data From Materials Project: {formula:Cu7Te4,spaceGroup:P3m1,id:mp-624307} |
| RD_162085540136_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_162110471263_000 | computation | Reference Data From Materials Project: {formula:SrMgSn,spaceGroup:F-43m,id:mp-962075} |
| RD_162140353113_000 | computation | Reference Data From Materials Project: {formula:Bi2MoO6,spaceGroup:Pbca,id:mp-567075} |
| RD_162171309528_000 | computation | Reference Data From Materials Project: {formula:InNi,spaceGroup:P6/mmm,id:mp-19876} |
| RD_162183052717_000 | computation | Reference Data From Materials Project: {formula:Te6As4C3(NF8)3,spaceGroup:C2/m,id:mp-555419} |
| RD_162192587414_000 | computation | Reference Data From Materials Project: {formula:Y3I7O,spaceGroup:P6_3mc,id:mp-753727} |
| RD_162194647659_000 | computation | Reference Data From Materials Project: {formula:Sr2NiWO6,spaceGroup:Fm-3m,id:mp-19400} |
| RD_162196625555_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Pca2_1,id:mp-639733} |
| RD_162230034196_000 | computation | Reference Data From Materials Project: {formula:Na3Mn2P2(CO7)2,spaceGroup:P-1,id:mp-769531} |
| RD_162241485885_000 | computation | Reference Data From Materials Project: {formula:LiCo3P4O15,spaceGroup:P1,id:mp-776676} |
| RD_162294111827_000 | computation | Reference Data From Materials Project: {formula:Dy2SiO5,spaceGroup:C2/c,id:mp-768317} |
| RD_162295946796_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_162296741164_000 | computation | Reference Data From Materials Project: {formula:Zr6BI12,spaceGroup:R-3,id:mp-760421} |
| RD_162343770402_000 | computation | CoTi in AFLOW crystal prototype A2B_cF24_227_c_b (Cu2Mg Cubic Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_162349130428_000 | computation | U in AFLOW crystal prototype A_oC4_63_c. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_162349601463_000 | computation | Reference Data From Materials Project: {formula:VO2F,spaceGroup:P2_1/c,id:mp-767806} |
| RD_162367629636_000 | computation | Reference Data From Materials Project: {formula:Li2MgCo13O28,spaceGroup:P-1,id:mp-769527} |
| RD_162371645455_000 | computation | Reference Data From Materials Project: {formula:Nd2SO2,spaceGroup:P-3m1,id:mp-3211} |
| RD_162383407333_000 | computation | Reference Data From Materials Project: {formula:Hf2Co4P3,spaceGroup:P-62m,id:mp-18581} |
| RD_162416711685_000 | computation | Reference Data From Materials Project: {formula:PbIF,spaceGroup:P4/nmm,id:mp-22969} |
| RD_162417838374_000 | computation | Reference Data From Materials Project: {formula:LiAl3,spaceGroup:Pm-3m,id:mp-10890} |
| RD_162419860043_000 | computation | Reference Data From Materials Project: {formula:Mg(AlC)2,spaceGroup:P-3m1,id:mp-9514} |
| RD_162445500800_000 | computation | Reference Data From Materials Project: {formula:BaFe(Si2O5)2,spaceGroup:P2_12_12,id:mp-504885} |
| RD_162445574863_000 | computation | Reference Data From Materials Project: {formula:Ce2MgNi2,spaceGroup:P4/mbm,id:mp-19910} |
| RD_162457563936_000 | computation | Reference Data From Materials Project: {formula:Zr4AlNi2,spaceGroup:Fd-3m,id:mp-645193} |
| RD_162459665375_000 | computation | Reference Data From Materials Project: {formula:LiSi,spaceGroup:I4_1/a,id:mp-795} |
| RD_162464412958_000 | computation | Reference Data From Materials Project: {formula:PdSe,spaceGroup:P4_2/mbc,id:mp-571383} |
| RD_162479396067_000 | computation | Reference Data From Materials Project: {formula:Sr11Al4Sn3,spaceGroup:Fm-3m,id:mp-571154} |
| RD_162493624189_000 | computation | Reference Data From Materials Project: {formula:Yb2Rb3(PO4)3,spaceGroup:I2_13,id:mp-640715} |
| RD_162495956366_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_384946176029_000 and ClusterEnergyAndForces_3atom_Si__TE_384946176029_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_162514561491_000 | computation | Reference Data From Materials Project: {formula:V4O7F5,spaceGroup:P1,id:mp-763970} |
| RD_162515914680_000 | computation | Reference Data From Materials Project: {formula:CaAlSiO4F,spaceGroup:C2/c,id:mp-6873} |
| RD_162520934500_000 | computation | Reference Data From Materials Project: {formula:Sr2CaMoO6,spaceGroup:Pmnm,id:mp-19100} |
| RD_162550440732_000 | computation | Reference Data From Materials Project: {formula:Ce2SbO2,spaceGroup:C2/m,id:mp-685137} |
| RD_162553408180_000 | computation | Reference Data From Materials Project: {formula:Li2ZrF6,spaceGroup:P-31m,id:mp-4002} |
| RD_162556412338_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2mm,id:mp-777602} |
| RD_162559636454_000 | computation | Reference Data From Materials Project: {formula:TaPd3,spaceGroup:I4/mmm,id:mp-30836} |
| RD_162568481753_000 | computation | Reference Data From Materials Project: {formula:NaH2Pd3,spaceGroup:Cmmm,id:mp-643273} |
| RD_162573632209_000 | computation | NiTi in AFLOW crystal prototype A3B_hP16_194_gh_ac (Ni3Ti). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_162573846677_000 | computation | Reference Data From Materials Project: {formula:Ba2DyReO6,spaceGroup:Fm-3m,id:mp-13932} |
| RD_162575861261_000 | computation | Reference Data From Materials Project: {formula:CdP2Xe5F22,spaceGroup:P2_1nb,id:mp-556171} |
| RD_162580027720_000 | computation | Reference Data From Materials Project: {formula:InN,spaceGroup:P6_3mc,id:mp-22205} |
| RD_162582341010_000 | computation | OTi in AFLOW crystal prototype A3B2_hR10_167_e_c (O3V2 binary oxide (R. Friedrich), ICSD #94768). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_162584554124_000 | computation | Reference Data From Materials Project: {formula:Sm3BWO9,spaceGroup:P6_3,id:mp-566537} |
| RD_162585374470_000 | computation | Reference Data From Materials Project: {formula:Ca3(GaPd)2,spaceGroup:Pbcm,id:mp-31480} |
| RD_162587925740_000 | computation | Reference Data From Materials Project: {formula:YbI2,spaceGroup:P-3m1,id:mp-570418} |
| RD_162588654496_000 | computation | Reference Data From Materials Project: {formula:Sb2WO6,spaceGroup:P2_1,id:mp-541435} |
| RD_162615599493_000 | computation | Reference Data From Materials Project: {formula:PrMgPt,spaceGroup:P-62m,id:mp-16644} |
| RD_162618258634_000 | computation | Reference Data From Materials Project: {formula:Dy2ZnOs,spaceGroup:Fm-3m,id:mp-865004} |
| RD_162621446429_000 | computation | Reference Data From Materials Project: {formula:BaCo2P2H2O9,spaceGroup:C2,id:mp-644003} |
| RD_162646807166_000 | computation | Reference Data From Materials Project: {formula:TbS2,spaceGroup:P4/nmm,id:mp-7135} |
| RD_162695527382_000 | computation | Reference Data From Materials Project: {formula:Li3MnPCO7,spaceGroup:P-1,id:mp-769708} |
| RD_162723633001_000 | computation | Reference Data From Materials Project: {formula:Na2LiMnPCO7,spaceGroup:P1,id:mp-773681} |
| RD_162740546263_000 | computation | ClRb 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_162742013869_000 | computation | AgO in AFLOW crystal prototype A2B_cP6_224_b_a (Cuprite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_162755234242_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_355850616635_000 and ClusterEnergyAndForces_6atom_Si__TE_355850616635_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_162765390161_000 | computation | Reference Data From Materials Project: {formula:PrB2Rh3,spaceGroup:P6/mmm,id:mp-5369} |
| RD_162779126543_000 | computation | Reference Data From Materials Project: {formula:ReN(OF2)3,spaceGroup:P2_1/c,id:mp-667305} |
| RD_162807686718_000 | computation | Reference Data From Materials Project: {formula:BaY2Si3O10,spaceGroup:P2_1/m,id:mp-560478} |
| RD_162895360943_000 | computation | Reference Data From Materials Project: {formula:KNbO3,spaceGroup:Pm-3m,id:mp-935811} |
| RD_162909365662_000 | computation | Reference Data From Materials Project: {formula:RbCdC3(SN)3,spaceGroup:P2_1/c,id:mp-540654} |
| RD_162952110752_000 | computation | Reference Data From Materials Project: {formula:Ba6Fe8S15,spaceGroup:I4/m,id:mp-27489} |
| RD_162954083824_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:R-3m,id:mp-561488} |
| RD_162954323603_000 | computation | Reference Data From Materials Project: {formula:Fe5(OF4)2,spaceGroup:P1,id:mp-779792} |
| RD_162954547575_000 | computation | Reference Data From Materials Project: {formula:SiPt3,spaceGroup:Pbnm,id:mp-21163} |
| RD_162963717908_000 | computation | Reference Data From Materials Project: {formula:Li2VO2F,spaceGroup:P1,id:mp-763345} |
| RD_162965102167_000 | computation | Reference Data From Materials Project: {formula:Ge3Pb5O11,spaceGroup:P-6,id:mp-557667} |
| RD_162971460934_000 | computation | OV 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_162976236083_000 | computation | Reference Data From Materials Project: {formula:UFeGe,spaceGroup:P2_1/m,id:mp-607816} |
| RD_162976628639_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_162977291704_000 | computation | Reference Data From Materials Project: {formula:Ba4AgAuO6,spaceGroup:Ccmm,id:mp-556896} |
| RD_162978397148_000 | computation | Reference Data From Materials Project: {formula:SrMnO3,spaceGroup:P6_3/mmc,id:mp-19001} |
| RD_162992709418_000 | computation | Ne 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_162994921407_000 | computation | Reference Data From Materials Project: {formula:KAg(NO3)2,spaceGroup:P2_1/c,id:mp-18429} |
| RD_163012588521_000 | computation | Pt in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_163016128881_000 | computation | Reference Data From Materials Project: {formula:Na2Li2FeO4,spaceGroup:P2_1/c,id:mp-25538} |
| RD_163035119532_000 | computation | Reference Data From Materials Project: {formula:Ge3Sb2O9,spaceGroup:P6_3/m,id:mp-17708} |
| RD_163036755194_000 | computation | Reference Data From Materials Project: {formula:RbCrClO3,spaceGroup:P2_1/c,id:mp-566299} |
| RD_163089106805_000 | computation | Reference Data From Materials Project: {formula:YP,spaceGroup:Pm-3m,id:mp-16731} |
| RD_163105102807_000 | computation | Reference Data From Materials Project: {formula:TbLi(CuP)2,spaceGroup:P-3m1,id:mp-8220} |
| RD_163129995350_000 | computation | Reference Data From Materials Project: {formula:LiNiP2O7,spaceGroup:P2_1/c,id:mp-761582} |
| RD_163149176447_000 | computation | Reference Data From Materials Project: {formula:Er2CuPt,spaceGroup:Fm-3m,id:mp-862940} |
| RD_163150046838_000 | computation | Reference Data From Materials Project: {formula:FeTe2ClO5,spaceGroup:P2_1/c,id:mp-569390} |
| RD_163150927557_000 | computation | Reference Data From Materials Project: {formula:Li2Fe(BO3)2,spaceGroup:P2_1/c,id:mp-776785} |
| RD_163175113381_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_163199174085_000 | computation | Reference Data From Materials Project: {formula:SbCNCl6,spaceGroup:Pcmn,id:mp-570727} |
| RD_163200720168_000 | computation | Reference Data From Materials Project: {formula:Tb(HO)3,spaceGroup:P6_3/m,id:mp-24121} |
| RD_163205223365_000 | computation | Reference Data From Materials Project: {formula:V3SiP5O19,spaceGroup:P6_3,id:mp-578800} |
| RD_163223751966_000 | computation | Reference Data From Materials Project: {formula:ZrTe,spaceGroup:P6_3/mmc,id:mp-1319} |
| RD_163235286668_000 | computation | Reference Data From Materials Project: {formula:V4FeO12,spaceGroup:C2,id:mp-763248} |
| RD_163245324937_000 | computation | Reference Data From Materials Project: {formula:LaCl3,spaceGroup:P6_3/m,id:mp-22896} |
| RD_163245791401_000 | computation | Reference Data From Materials Project: {formula:TlCoCl3,spaceGroup:Pcab,id:mp-567620} |
| RD_163254078119_000 | computation | Reference Data From Materials Project: {formula:Li5NiO4,spaceGroup:Cc2e,id:mp-775354} |
| RD_163257855822_000 | computation | Reference Data From Materials Project: {formula:MnTe,spaceGroup:Fm-3m,id:mp-1406} |
| RD_163303276274_000 | computation | CrO in AFLOW crystal prototype AB2_tP6_136_a_f (CrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_163354082921_000 | computation | Reference Data From Materials Project: {formula:Nb5Ge3,spaceGroup:P6_3/mcm,id:mp-17910} |
| RD_163399207778_000 | computation | Reference Data From Materials Project: {formula:Ir3(CO)8,spaceGroup:P2/c,id:mp-667400} |
| RD_163437128667_000 | computation | Reference Data From Materials Project: {formula:Cr2P,spaceGroup:I2mm,id:mp-29184} |
| RD_163439341748_000 | computation | Reference Data From Materials Project: {formula:Al2(WO4)3,spaceGroup:Pbna,id:mp-19516} |
| RD_163442166869_000 | computation | Reference Data From Materials Project: {formula:K2ErF5,spaceGroup:Pcmn,id:mp-17371} |
| RD_163454033278_000 | computation | Reference Data From Materials Project: {formula:CeAlCo,spaceGroup:C2/m,id:mp-571542} |
| RD_163492497113_000 | computation | Reference Data From Materials Project: {formula:P6H26N7ClO19,spaceGroup:P-1,id:mp-706305} |
| RD_163510523836_000 | computation | Reference Data From Materials Project: {formula:Cs7Np3(Cl2O)6,spaceGroup:I-43d,id:mp-585476} |
| RD_163511914863_000 | computation | Reference Data From Materials Project: {formula:SrV13O18,spaceGroup:R-3,id:mp-542431} |
| RD_163520590677_000 | computation | Reference Data From Materials Project: {formula:VCrO3,spaceGroup:C2,id:mp-770855} |
| RD_163542895462_000 | computation | Reference Data From Materials Project: {formula:SnSe2,spaceGroup:P-3m1,id:mp-665} |
| RD_163557229491_000 | computation | Reference Data From Materials Project: {formula:Tm3Mn3Ga2Si,spaceGroup:P-62m,id:mp-570450} |
| RD_163562722785_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_163576532391_000 | computation | Reference Data From Materials Project: {formula:Mg2B4Ru5,spaceGroup:Pmcb,id:mp-541066} |
| RD_163584951044_000 | computation | Reference Data From Materials Project: {formula:GdSiCu,spaceGroup:P6_3/mmc,id:mp-607182} |
| RD_163610890897_000 | computation | Reference Data From Materials Project: {formula:Cd4Bi2O7,spaceGroup:P1,id:mp-685907} |
| RD_163620996080_000 | computation | Reference Data From Materials Project: {formula:Ag2H12S(NO)4,spaceGroup:P-42_1c,id:mp-723002} |
| RD_163631346342_000 | computation | Reference Data From Materials Project: {formula:BaAu5,spaceGroup:P6/mmm,id:mp-30364} |
| RD_163656719460_000 | computation | Reference Data From Materials Project: {formula:CuH2(SeO3)2,spaceGroup:P2_1/c,id:mp-24164} |
| RD_163665349633_000 | computation | Reference Data From Materials Project: {formula:LiVGeO5,spaceGroup:P2_1/m,id:mp-853190} |
| RD_163669599737_000 | computation | Reference Data From Materials Project: {formula:Sm(Sn3Ru2)2,spaceGroup:I-42m,id:mp-20208} |
| RD_163681961781_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:P6_3/mmc,id:mp-56} |
| RD_163713765254_000 | computation | Reference Data From Materials Project: {formula:Al(Ag3S2)3,spaceGroup:P1,id:mp-675325} |
| RD_163714199648_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:I4/mmm,id:mp-19275} |
| RD_163717530775_000 | computation | Reference Data From Materials Project: {formula:LiMnF4,spaceGroup:Pbcn,id:mp-778687} |
| RD_163743588000_000 | computation | Reference Data From Materials Project: {formula:LiVP3HO10,spaceGroup:P2/c,id:mp-853251} |
| RD_163752014989_000 | computation | Reference Data From Materials Project: {formula:TlBi(PSe3)2,spaceGroup:P2_1/c,id:mp-567864} |
| RD_163768254962_000 | computation | Reference Data From Materials Project: {formula:Li2Ni3SbO8,spaceGroup:P31c,id:mp-772333} |
| RD_163787677971_000 | computation | Reference Data From Materials Project: {formula:TeH20C6(NCl3)2,spaceGroup:Pa3,id:mp-570177} |
| RD_163788410829_000 | computation | Reference Data From Materials Project: {formula:P2H4PbO8,spaceGroup:P-1,id:mp-733929} |
| RD_163788544348_000 | computation | Reference Data From Materials Project: {formula:DyCuSb2,spaceGroup:C2/m,id:mp-600449} |
| RD_163795573576_000 | computation | Reference Data From Materials Project: {formula:U3Sb4,spaceGroup:I-43d,id:mp-392} |
| RD_163800717629_000 | computation | Reference Data From Materials Project: {formula:PuBrO,spaceGroup:P4/nmm,id:mp-27982} |
| RD_163802744977_000 | computation | Reference Data From Materials Project: {formula:GdMgRh2,spaceGroup:Fm-3m,id:mp-866059} |
| RD_163819606235_000 | computation | Reference Data From Materials Project: {formula:KH4O4F,spaceGroup:Pbca,id:mp-867524} |
| RD_163831284907_000 | computation | Reference Data From Materials Project: {formula:CeCu4Sn,spaceGroup:P2_1,id:mp-640286} |
| RD_163832324076_000 | computation | Reference Data From Materials Project: {formula:CdPS3,spaceGroup:C2/m,id:mp-5328} |
| RD_163837124158_000 | computation | Reference Data From Materials Project: {formula:K2Ti2(PO4)3,spaceGroup:P2_13,id:mp-6696} |
| RD_163852441122_000 | computation | Reference Data From Materials Project: {formula:Cs4Zr3Mn(PO4)6,spaceGroup:P2_1,id:mp-705889} |
| RD_163858475239_000 | computation | Reference Data From Materials Project: {formula:K2Li2CoO4,spaceGroup:P1,id:mp-761731} |
| RD_163861448511_000 | computation | Reference Data From Materials Project: {formula:Li2GaPd,spaceGroup:F-43m,id:mp-3201} |
| RD_163887406331_000 | computation | Reference Data From Materials Project: {formula:Fe2Cu6SnS8,spaceGroup:P-4m2,id:mp-651268} |
| RD_163888650189_000 | computation | Reference Data From Materials Project: {formula:Ca,spaceGroup:Pm-3m,id:mp-10683} |
| RD_163896177271_000 | computation | Reference Data From Materials Project: {formula:NiBiB,spaceGroup:F-43m,id:mp-631538} |
| RD_163899840224_000 | computation | Reference Data From Materials Project: {formula:Sn2WO5,spaceGroup:P2_1/c,id:mp-566527} |
| RD_163910506680_000 | computation | Reference Data From Materials Project: {formula:Fe3Sn2,spaceGroup:R-3m,id:mp-27505} |
| RD_163940997917_000 | computation | Reference Data From Materials Project: {formula:LiFe2OF5,spaceGroup:P1,id:mp-777191} |
| RD_163964409942_000 | computation | Zr in AFLOW crystal prototype A_cI2_229_a (Body-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_163971721084_000 | computation | Reference Data From Materials Project: {formula:K2ErPCO7,spaceGroup:P2_1/m,id:mp-754613} |
| RD_163974286398_000 | computation | Reference Data From Materials Project: {formula:Na7Bi3P12(Pb5O24)2,spaceGroup:P1,id:mp-695154} |
| RD_163982072425_000 | computation | OP in AFLOW crystal prototype A5B2_hR28_161_a3b_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_164000833375_000 | computation | Reference Data From Materials Project: {formula:UNi7(BO4)4,spaceGroup:Pnmn,id:mp-652806} |
| RD_164005410018_000 | computation | Reference Data From Materials Project: {formula:Ce5Cu19P12,spaceGroup:P-62m,id:mp-21684} |
| RD_164033020201_000 | computation | Reference Data From Materials Project: {formula:Bi2O3,spaceGroup:P1,id:mp-684654} |
| RD_164041671848_000 | computation | Reference Data From Materials Project: {formula:Tb2SmS4,spaceGroup:I-42d,id:mp-38931} |
| RD_164047855351_000 | computation | Reference Data From Materials Project: {formula:KReO4,spaceGroup:I4_1/a,id:mp-4757} |
| RD_164054117056_000 | computation | Reference Data From Materials Project: {formula:Y7TmO12,spaceGroup:I2_12_12_1,id:mp-766267} |
| RD_164079023361_000 | computation | Reference Data From Materials Project: {formula:Ba2Tm2Al3Si5N11O3,spaceGroup:P3m1,id:mp-684728} |
| RD_164090437287_000 | computation | Reference Data From Materials Project: {formula:BiF3,spaceGroup:P6_3/mmc,id:mp-685136} |
| RD_164100560170_000 | computation | Reference Data From Materials Project: {formula:H22IrC3(N3O4)2,spaceGroup:Pnnm,id:mp-698362} |
| RD_164123551536_000 | computation | Reference Data From Materials Project: {formula:Li4Cu3Ni3(WO8)2,spaceGroup:Cm,id:mp-773508} |
| RD_164145924881_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:Pbnm,id:mp-776138} |
| RD_164146046746_000 | computation | Reference Data From Materials Project: {formula:Tl(FeSe)2,spaceGroup:I4/mmm,id:mp-3021} |
| RD_164152786693_000 | computation | Reference Data From Materials Project: {formula:BaNi9As5,spaceGroup:P6_3/mmc,id:mp-540991} |
| RD_164165340385_000 | computation | Reference Data From Materials Project: {formula:Co3OF5,spaceGroup:C2mm,id:mp-780745} |
| RD_164166745357_000 | computation | Reference Data From Materials Project: {formula:La6Cu6O17,spaceGroup:P312,id:mp-766360} |
| RD_164173007101_000 | computation | Reference Data From Materials Project: {formula:Ba(RuO2)6,spaceGroup:P4/n,id:mp-561944} |
| RD_164173844070_000 | computation | Reference Data From Materials Project: {formula:Ba2MnWO6,spaceGroup:Fm-3m,id:mp-19085} |
| RD_164183422986_000 | computation | Reference Data From Materials Project: {formula:Na4Sn4H10O11,spaceGroup:P2_1/c,id:mp-772039} |
| RD_164197315172_000 | computation | Reference Data From Materials Project: {formula:UTl2(TeO4)2,spaceGroup:P-1,id:mp-556389} |
| RD_164215565228_000 | computation | Reference Data From Materials Project: {formula:TmAsO4,spaceGroup:I4_1/amd,id:mp-771977} |
| RD_164254590307_000 | computation | Reference Data From Materials Project: {formula:HoTlPd,spaceGroup:P-62m,id:mp-30732} |
| RD_164278130048_000 | computation | Reference Data From Materials Project: {formula:Li2VBO4,spaceGroup:Pna2_1,id:mp-770151} |
| RD_164298632241_000 | computation | Reference Data From Materials Project: {formula:TiO2,spaceGroup:Pnam,id:mp-754769} |
| RD_164306245236_000 | computation | Reference Data From Materials Project: {formula:NaPr4I7N2,spaceGroup:Pc2_1n,id:mp-570548} |
| RD_164333417503_000 | computation | Reference Data From Materials Project: {formula:Ba2GdSbO6,spaceGroup:Fm-3m,id:mp-753668} |
| RD_164335664303_000 | computation | Reference Data From Materials Project: {formula:Fe2O2F3,spaceGroup:C2/c,id:mp-777606} |
| RD_164342064404_000 | computation | Reference Data From Materials Project: {formula:NaLi5Fe2P2(CO7)2,spaceGroup:P2_1,id:mp-773409} |
| RD_164349287053_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnGe)2,spaceGroup:I4/mmm,id:mp-7363} |
| RD_164352749486_000 | computation | Reference Data From Materials Project: {formula:Rh(OF3)2,spaceGroup:P-1,id:mp-19790} |
| RD_164365041407_000 | computation | Reference Data From Materials Project: {formula:KNaThF6,spaceGroup:P-3,id:mp-556741} |
| RD_164391446673_000 | computation | Reference Data From Materials Project: {formula:CaCl2,spaceGroup:Pmnn,id:mp-23214} |
| RD_164403569989_000 | computation | Reference Data From Materials Project: {formula:Ca3(GaPt)2,spaceGroup:Pbcm,id:mp-31479} |
| RD_164415003287_000 | computation | Reference Data From Materials Project: {formula:Cr8Ni50Mo17,spaceGroup:P1,id:mp-766895} |
| RD_164419765653_000 | computation | Reference Data From Materials Project: {formula:K2ReF8,spaceGroup:Pmnb,id:mp-27595} |
| RD_164430023858_000 | computation | Reference Data From Materials Project: {formula:RbLi2Ni2(BO3)3,spaceGroup:P2/c,id:mp-770719} |
| RD_164476728552_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_422,id:mp-762623} |
| RD_164484997768_000 | computation | Reference Data From Materials Project: {formula:V6O5F19,spaceGroup:P1,id:mp-780899} |
| RD_164488533044_000 | computation | Reference Data From Materials Project: {formula:SmTl,spaceGroup:P4/mmm,id:mp-2541} |
| RD_164518880628_000 | computation | Reference Data From Materials Project: {formula:Na4Al3Ge3IO12,spaceGroup:P-43n,id:mp-23651} |
| RD_164523987024_000 | computation | Reference Data From Materials Project: {formula:V4GaS8,spaceGroup:F-43m,id:mp-4474} |
| RD_164551803089_000 | computation | Reference Data From Materials Project: {formula:V3Fe2Ni(PO4)6,spaceGroup:R3,id:mp-775685} |
| RD_164553761163_000 | computation | Reference Data From Materials Project: {formula:LiFeF4,spaceGroup:Pbcn,id:mp-778510} |
| RD_164560482895_000 | computation | Reference Data From Materials Project: {formula:KCeCuTe4,spaceGroup:P4/nmm,id:mp-613927} |
| RD_164577387233_000 | computation | Reference Data From Materials Project: {formula:Sr3Sc2Cu2S2O5,spaceGroup:I4/mmm,id:mp-15900} |
| RD_164592007136_000 | computation | Reference Data From Materials Project: {formula:Y6Te2Pd,spaceGroup:Pmcn,id:mp-642293} |
| RD_164592535138_000 | computation | Reference Data From Materials Project: {formula:Na3Nd5Cl15,spaceGroup:P-1,id:mp-674645} |
| RD_164601632962_000 | computation | Reference Data From Materials Project: {formula:Na6Fe2P(CO4)4,spaceGroup:Fd3,id:mp-780786} |
| RD_164610035656_000 | computation | Reference Data From Materials Project: {formula:K2SbF5,spaceGroup:P2_1,id:mp-649747} |
| RD_164616418233_000 | computation | Reference Data From Materials Project: {formula:BaNiN,spaceGroup:Pbnm,id:mp-21653} |
| RD_164617758473_000 | computation | Reference Data From Materials Project: {formula:Rb2B10H6O19,spaceGroup:P-1,id:mp-698164} |
| RD_164630069426_000 | computation | Reference Data From Materials Project: {formula:Ir3W,spaceGroup:P6_3/mmc,id:mp-30745} |
| RD_164653413017_000 | computation | Reference Data From Materials Project: {formula:Li2FeBr4,spaceGroup:Ibmm,id:mp-675578} |
| RD_164681254495_000 | computation | Reference Data From Materials Project: {formula:KRbO,spaceGroup:P4/nmm,id:mp-755480} |
| RD_164685625460_000 | computation | Reference Data From Materials Project: {formula:Li3V2(FeO4)2,spaceGroup:P-1,id:mp-763659} |
| RD_164705752224_000 | computation | Reference Data From Materials Project: {formula:CeOF,spaceGroup:F-43m,id:mp-34976} |
| RD_164730600016_000 | computation | S in AFLOW crystal prototype A_mP32_13_8g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_164763394243_000 | computation | Reference Data From Materials Project: {formula:Li4MnOF5,spaceGroup:Cm,id:mp-767580} |
| RD_164795248092_000 | computation | Reference Data From Materials Project: {formula:SmCu,spaceGroup:Pm-3m,id:mp-12586} |
| RD_164795309288_000 | computation | Reference Data From Materials Project: {formula:CsLiCl2,spaceGroup:P4/nmm,id:mp-23364} |
| RD_164837833587_000 | computation | Reference Data From Materials Project: {formula:Rb2S2O7,spaceGroup:P2_1/c,id:mp-770773} |
| RD_164858472265_000 | computation | Reference Data From Materials Project: {formula:Li5VF8,spaceGroup:P2_1/c,id:mp-765306} |
| RD_164885886245_000 | computation | Reference Data From Materials Project: {formula:NaIO4,spaceGroup:P1,id:mp-662702} |
| RD_164886434314_000 | computation | Reference Data From Materials Project: {formula:Tl4CdI6,spaceGroup:P4/mnc,id:mp-570339} |
| RD_164896660375_000 | computation | Reference Data From Materials Project: {formula:AsS2NF10,spaceGroup:Pbca,id:mp-556406} |
| RD_164898431099_000 | computation | Reference Data From Materials Project: {formula:Li4TiCrO6,spaceGroup:C2,id:mp-769687} |
| RD_164899119166_000 | computation | Reference Data From Materials Project: {formula:Ta5Ge3,spaceGroup:P6_3/mcm,id:mp-17013} |
| RD_164911088277_000 | computation | Reference Data From Materials Project: {formula:Ni3(P2O7)2,spaceGroup:Pnma,id:mp-776065} |
| RD_164937514259_000 | computation | SZn in AFLOW crystal prototype AB_hP20_186_2a3b_2a3b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_164948774121_000 | computation | Reference Data From Materials Project: {formula:RbTiPS5,spaceGroup:C2/m,id:mp-758985} |
| RD_164959413486_000 | computation | Reference Data From Materials Project: {formula:NaTlPd2,spaceGroup:Fm-3m,id:mp-865126} |
| RD_164974697710_000 | computation | Reference Data From Materials Project: {formula:CeTiO3,spaceGroup:Pm-3m,id:mp-754524} |
| RD_164985258650_000 | computation | Reference Data From Materials Project: {formula:Hg2Pb(SI)2,spaceGroup:P4/mbm,id:mp-557605} |
| RD_165004754142_000 | computation | Reference Data From Materials Project: {formula:H8PtO6,spaceGroup:P1,id:mp-625154} |
| RD_165007161603_000 | computation | Reference Data From Materials Project: {formula:ZnRh,spaceGroup:Pm-3m,id:mp-6938} |
| RD_165016408243_000 | computation | Reference Data From Materials Project: {formula:NaSmAu2,spaceGroup:Fm-3m,id:mp-865111} |
| RD_165038512451_000 | computation | Reference Data From Materials Project: {formula:TlPt2S3,spaceGroup:P-3m1,id:mp-9272} |
| RD_165040730259_000 | computation | Reference Data From Materials Project: {formula:LiSnPd2,spaceGroup:Fm-3m,id:mp-7243} |
| RD_165056023987_000 | computation | Reference Data From Materials Project: {formula:BaRuO3,spaceGroup:P6_3/mmc,id:mp-3598} |
| RD_165063019703_000 | computation | Reference Data From Materials Project: {formula:Li3V2F9,spaceGroup:P3c1,id:mp-767772} |
| RD_165101608526_000 | computation | Reference Data From Materials Project: {formula:Ho2Fe14B,spaceGroup:P4_2/mnm,id:mp-14698} |
| RD_165110716228_000 | computation | Reference Data From Materials Project: {formula:LiMn2(PO4)2,spaceGroup:P2/c,id:mp-771259} |
| RD_165136668172_000 | computation | Reference Data From Materials Project: {formula:LaRu2,spaceGroup:Fd-3m,id:mp-2019} |
| RD_165145892759_000 | computation | Reference Data From Materials Project: {formula:Cs2KFe(CN)6,spaceGroup:P2_1/c,id:mp-505660} |
| RD_165169254307_000 | computation | Reference Data From Materials Project: {formula:Pr2Te2O7,spaceGroup:Fd-3m,id:mp-16152} |
| RD_165191226467_000 | computation | Reference Data From Materials Project: {formula:BaSm2FeS5,spaceGroup:I4/mcm,id:mp-16534} |
| RD_165193777310_000 | computation | Reference Data From Materials Project: {formula:NpCl3,spaceGroup:P6_3/m,id:mp-23278} |
| RD_165208812434_000 | computation | Reference Data From Materials Project: {formula:Ag8GeTe6,spaceGroup:P1,id:mp-676555} |
| RD_165212515356_000 | computation | Reference Data From Materials Project: {formula:YbNaO2,spaceGroup:R-3m,id:mp-752924} |
| RD_165220504195_000 | computation | Reference Data From Materials Project: {formula:SrSn3Pd,spaceGroup:I4mm,id:mp-30834} |
| RD_165230481641_000 | computation | Reference Data From Materials Project: {formula:LiAlSi2H2O7,spaceGroup:P1,id:mp-684746} |
| RD_165243869840_000 | computation | Reference Data From Materials Project: {formula:Ta3(BiS3)2,spaceGroup:P6_3/mcm,id:mp-554389} |
| RD_165248475573_000 | computation | Reference Data From Materials Project: {formula:Mg2CoO4,spaceGroup:Fd-3m,id:mp-769655} |
| RD_165257949914_000 | computation | Reference Data From Materials Project: {formula:La12Au3I13,spaceGroup:R32,id:mp-674940} |
| RD_165298635945_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti2Si2O9F2,spaceGroup:Pbca,id:mp-557968} |
| RD_165329655659_000 | computation | Reference Data From Materials Project: {formula:LiAgF2,spaceGroup:C2,id:mp-752767} |
| RD_165337199581_000 | computation | Reference Data From Materials Project: {formula:Li3Sn2(PO4)3,spaceGroup:C2/m,id:mp-757966} |
| RD_165380765776_000 | computation | Reference Data From Materials Project: {formula:LiNi3P3O11,spaceGroup:P2_1/c,id:mp-504134} |
| RD_165382141172_000 | computation | Reference Data From Materials Project: {formula:W2C,spaceGroup:P-31m,id:mp-567397} |
| RD_165417898214_000 | computation | Reference Data From Materials Project: {formula:Ti2Cu3,spaceGroup:I4/mmm,id:mp-30599} |
| RD_165423390969_000 | computation | Reference Data From Materials Project: {formula:Ba(PN2)2,spaceGroup:Pa3,id:mp-2983} |
| RD_165426974763_000 | computation | HgSe in AFLOW crystal prototype AB_hP6_154_a_b (Cinnabar). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_165438600471_000 | computation | Reference Data From Materials Project: {formula:LiFe(PO3)4,spaceGroup:C2/c,id:mp-31808} |
| RD_165446152844_000 | computation | Reference Data From Materials Project: {formula:Li2MnV(P2O7)2,spaceGroup:P1,id:mp-850939} |
| RD_165460933139_000 | computation | Reference Data From Materials Project: {formula:ScSnRu2,spaceGroup:Fm-3m,id:mp-867748} |
| RD_165461239663_000 | computation | Reference Data From Materials Project: {formula:ReRuOs,spaceGroup:F-43m,id:mp-631354} |
| RD_165466102522_000 | computation | Reference Data From Materials Project: {formula:Cs2Lu7CCl18,spaceGroup:R-3,id:mp-569387} |
| RD_165478113224_000 | computation | Reference Data From Materials Project: {formula:Li8Mn(O2F)2,spaceGroup:P-1,id:mp-780086} |
| RD_165482695799_000 | computation | CoFe in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_165495109806_000 | computation | Reference Data From Materials Project: {formula:MnCr2O4,spaceGroup:Fd-3m,id:mp-541022} |
| RD_165516160100_000 | computation | Reference Data From Materials Project: {formula:BaTlHg2,spaceGroup:Fm-3m,id:mp-865984} |
| RD_165539468507_000 | computation | Reference Data From Materials Project: {formula:KBa2DyBi2O9,spaceGroup:P-3m1,id:mp-676664} |
| RD_165543593663_000 | computation | Reference Data From Materials Project: {formula:KBaAl3Si5O16,spaceGroup:P1,id:mp-677121} |
| RD_165554483853_000 | computation | Reference Data From Materials Project: {formula:Co5O8,spaceGroup:F-43m,id:mp-761471} |
| RD_165560279026_000 | computation | Reference Data From Materials Project: {formula:FeO,spaceGroup:P6_3mc,id:mp-781777} |
| RD_165581547100_000 | computation | Reference Data From Materials Project: {formula:RbAlO2,spaceGroup:Fd-3m,id:mp-14070} |
| RD_165585594180_000 | computation | Reference Data From Materials Project: {formula:Er(NiP)2,spaceGroup:I4/mmm,id:mp-3455} |
| RD_165594509139_000 | computation | Reference Data From Materials Project: {formula:PrCu5,spaceGroup:P6/mmm,id:mp-2462} |
| RD_165673141020_000 | computation | Reference Data From Materials Project: {formula:RbSO3,spaceGroup:P321,id:mp-3404} |
| RD_165706787434_000 | computation | Reference Data From Materials Project: {formula:Sr7Bi23O40,spaceGroup:C2/m,id:mp-758327} |
| RD_165721090258_000 | computation | Reference Data From Materials Project: {formula:CeMg2Cu9,spaceGroup:P6_3/mmc,id:mp-542934} |
| RD_165778242761_000 | computation | Reference Data From Materials Project: {formula:FeCo(PO4)2,spaceGroup:R3,id:mp-772669} |
| RD_165799995284_000 | computation | Reference Data From Materials Project: {formula:Li2MnSiO4,spaceGroup:P2_1/c,id:mp-783909} |
| RD_165803846351_000 | computation | Reference Data From Materials Project: {formula:GaFe2Co,spaceGroup:Fm-3m,id:mp-636212} |
| RD_165805325510_000 | computation | CNb in AFLOW crystal prototype A5B6_mC22_12_agh_ij (metal-carbide; C5Nb6, ICSD #20695). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_165807272852_000 | computation | Reference Data From Materials Project: {formula:LaN,spaceGroup:Pm-3m,id:mp-13132} |
| RD_165829067307_000 | computation | Reference Data From Materials Project: {formula:V4GeSe8,spaceGroup:F-43m,id:mp-8689} |
| RD_165844655959_000 | computation | Reference Data From Materials Project: {formula:Sm3CuGeSe7,spaceGroup:P6_3,id:mp-570226} |
| RD_165850637131_000 | computation | Reference Data From Materials Project: {formula:Li9(NiO2)10,spaceGroup:P-1,id:mp-769454} |
| RD_165851111881_000 | computation | Reference Data From Materials Project: {formula:Ba3Y2O6,spaceGroup:Pbam,id:mp-771193} |
| RD_165879009855_000 | computation | Reference Data From Materials Project: {formula:BaLaTaMnO6,spaceGroup:F-43m,id:mp-41283} |
| RD_165895095386_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:P2_1/m,id:mp-626512} |
| RD_165899076144_000 | computation | Reference Data From Materials Project: {formula:WS9Cl4,spaceGroup:P-42_1c,id:mp-29051} |
| RD_165915173852_000 | computation | Reference Data From Materials Project: {formula:Mo3Ir,spaceGroup:Pm-3n,id:mp-1120} |
| RD_165954484638_000 | computation | Reference Data From Materials Project: {formula:PrGa,spaceGroup:Cmcm,id:mp-11404} |
| RD_165968858657_000 | computation | Reference Data From Materials Project: {formula:Ba,spaceGroup:Pm-3m,id:mp-639747} |
| RD_165971264386_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-773963} |
| RD_165985107781_000 | computation | Reference Data From Materials Project: {formula:H8W3Se(NO6)2,spaceGroup:P6_3mc,id:mp-25729} |
| RD_166017087540_000 | computation | Reference Data From Materials Project: {formula:BiF3,spaceGroup:P-43m,id:mp-557466} |
| RD_166017236689_000 | computation | Reference Data From Materials Project: {formula:Er2CuRu,spaceGroup:Fm-3m,id:mp-862944} |
| RD_166019779646_000 | computation | Reference Data From Materials Project: {formula:Li2BPt3,spaceGroup:P4_332,id:mp-20234} |
| RD_166019924782_000 | computation | Reference Data From Materials Project: {formula:Be(FeO2)2,spaceGroup:Pnam,id:mp-770953} |
| RD_166047423744_000 | computation | Reference Data From Materials Project: {formula:K2(NbBr3)3,spaceGroup:C2/m,id:mp-31012} |
| RD_166076645340_000 | computation | Reference Data From Materials Project: {formula:RbCuPO4,spaceGroup:P2_1cn,id:mp-669427} |
| RD_166133532843_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_684804390502_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_684804390502_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_166147837663_000 | computation | Tb 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_166149514984_000 | computation | Reference Data From Materials Project: {formula:KB5O8,spaceGroup:Pbca,id:mp-648384} |
| RD_166156676715_000 | computation | Reference Data From Materials Project: {formula:Eu2SiO4,spaceGroup:P2_1/c,id:mp-554546} |
| RD_166160605582_000 | computation | Reference Data From Materials Project: {formula:LiRhO2,spaceGroup:Fd-3m,id:mp-14476} |
| RD_166174845741_000 | computation | Reference Data From Materials Project: {formula:SmMnSe2ClO6,spaceGroup:P-1,id:mp-565886} |
| RD_166192508413_000 | computation | Reference Data From Materials Project: {formula:Li2ZnFe(PO4)2,spaceGroup:P2_1/m,id:mp-771869} |
| RD_166203602730_000 | computation | Reference Data From Materials Project: {formula:LiIn(MoO4)2,spaceGroup:C2/c,id:mp-25088} |
| RD_166208861694_000 | computation | Reference Data From Materials Project: {formula:LiSnP2O7,spaceGroup:Pc,id:mp-684446} |
| RD_166221678613_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3NiO8,spaceGroup:Cmc2_1,id:mp-783903} |
| RD_166243967663_000 | computation | Reference Data From Materials Project: {formula:Ba2YI7,spaceGroup:C2/c,id:mp-776032} |
| RD_166249313067_000 | computation | Reference Data From Materials Project: {formula:Na6V2P(CO4)4,spaceGroup:Fd3,id:mp-779855} |
| RD_166250588143_000 | computation | Reference Data From Materials Project: {formula:Sc2Co3Si,spaceGroup:P6_3/mmc,id:mp-27319} |
| RD_166256765541_000 | computation | Reference Data From Materials Project: {formula:Ce(AlGe)2,spaceGroup:P-3m1,id:mp-7101} |
| RD_166257679038_000 | computation | Reference Data From Materials Project: {formula:Sc2RuIr,spaceGroup:Fm-3m,id:mp-862369} |
| RD_166261570459_000 | computation | Reference Data From Materials Project: {formula:NpIn3,spaceGroup:Pm-3m,id:mp-21482} |
| RD_166300383157_000 | computation | Reference Data From Materials Project: {formula:SnH8(CI)4,spaceGroup:P-42_1c,id:mp-698357} |
| RD_166300614537_000 | computation | Reference Data From Materials Project: {formula:PuCdRh2,spaceGroup:Fm-3m,id:mp-862738} |
| RD_166308016161_000 | computation | Reference Data From Materials Project: {formula:TaMn2Ge,spaceGroup:Fm-3m,id:mp-863250} |
| RD_166314699909_000 | computation | Reference Data From Materials Project: {formula:AsC2N(OF3)2,spaceGroup:P2_1/c,id:mp-555133} |
| RD_166327869379_000 | computation | Reference Data From Materials Project: {formula:Mn4Ge6Ir7,spaceGroup:Im-3m,id:mp-20246} |
| RD_166330710328_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:P1,id:mp-676694} |
| RD_166334114260_000 | computation | Reference Data From Materials Project: {formula:Li2Cu2F5,spaceGroup:Pnma,id:mp-762270} |
| RD_166353483872_000 | computation | Reference Data From Materials Project: {formula:Li2FeSi4O11,spaceGroup:C2/c,id:mp-762714} |
| RD_166365379957_000 | computation | Reference Data From Materials Project: {formula:Rb(CoSe)2,spaceGroup:I4/mmm,id:mp-570091} |
| RD_166381252146_000 | computation | Reference Data From Materials Project: {formula:Tl(FeTe)3,spaceGroup:P6_3/m,id:mp-3708} |
| RD_166381885478_000 | computation | Reference Data From Materials Project: {formula:Nb3SBr7,spaceGroup:P3m1,id:mp-29057} |
| RD_166412139850_000 | computation | Reference Data From Materials Project: {formula:LiMnPH2O5,spaceGroup:P1,id:mp-763846} |
| RD_166457738920_000 | computation | Reference Data From Materials Project: {formula:LiV4(PO4)3,spaceGroup:Pnma,id:mp-763404} |
| RD_166497541738_000 | computation | Reference Data From Materials Project: {formula:Li2MgIn,spaceGroup:Fm-3m,id:mp-12128} |
| RD_166505837823_000 | computation | Reference Data From Materials Project: {formula:Li12Nb14ZnO42,spaceGroup:P1,id:mp-767604} |
| RD_166513168503_000 | computation | Reference Data From Materials Project: {formula:Li2MnO2F,spaceGroup:P-1,id:mp-767025} |
| RD_166514342013_000 | computation | AlN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_166523640377_000 | computation | Ge in AFLOW crystal prototype A_tP12_96_ab. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_166530963214_000 | computation | Reference Data From Materials Project: {formula:Li2Co(CO3)2,spaceGroup:P2_1/c,id:mp-765029} |
| RD_166539115803_000 | computation | Reference Data From Materials Project: {formula:HfCo3B2,spaceGroup:P6/mmm,id:mp-7804} |
| RD_166540383584_000 | computation | Reference Data From Materials Project: {formula:VGeO3,spaceGroup:C2/c,id:mp-769968} |
| RD_166555572524_000 | computation | Reference Data From Materials Project: {formula:NaFePO4,spaceGroup:Pcmn,id:mp-746030} |
| RD_166565316885_000 | computation | Reference Data From Materials Project: {formula:TiP,spaceGroup:P6_3/mmc,id:mp-696572} |
| RD_166566688193_000 | computation | Reference Data From Materials Project: {formula:TmSbPd2,spaceGroup:Fm-3m,id:mp-866205} |
| RD_166570557294_000 | computation | Reference Data From Materials Project: {formula:HfSb,spaceGroup:Cmcm,id:mp-13450} |
| RD_166595652421_000 | computation | Reference Data From Materials Project: {formula:SbP2O7,spaceGroup:P2_1/c,id:mp-25896} |
| RD_166609144737_000 | computation | Reference Data From Materials Project: {formula:RbAg2(AsSe2)3,spaceGroup:P2_1/c,id:mp-570593} |
| RD_166616168364_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2mm,id:mp-849935} |
| RD_166617929304_000 | computation | Reference Data From Materials Project: {formula:UInAu2,spaceGroup:Fm-3m,id:mp-20358} |
| RD_166631592480_000 | computation | Reference Data From Materials Project: {formula:Mn2Si4O11,spaceGroup:P-1,id:mp-768088} |
| RD_166638818524_000 | computation | NiTi in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_166639281432_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_166641726151_000 | computation | Reference Data From Materials Project: {formula:Fe3(GeO4)2,spaceGroup:P2_1/c,id:mp-651997} |
| RD_166648722735_000 | computation | Reference Data From Materials Project: {formula:Pr3MnAlS7,spaceGroup:P6_3,id:mp-867323} |
| RD_166661888458_000 | computation | Reference Data From Materials Project: {formula:LiP3(WO6)2,spaceGroup:C2,id:mp-763531} |
| RD_166674604551_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:P4_2/nnm,id:mp-26856} |
| RD_166682479667_000 | computation | Reference Data From Materials Project: {formula:Li12Mg3Si4,spaceGroup:I-43d,id:mp-8331} |
| RD_166693476278_000 | computation | Reference Data From Materials Project: {formula:CeCd3,spaceGroup:Fm-3m,id:mp-2863} |
| RD_166695935127_000 | computation | Reference Data From Materials Project: {formula:La,spaceGroup:Fm-3m,id:mp-156} |
| RD_166708176002_000 | computation | Reference Data From Materials Project: {formula:Ho2Si2O7,spaceGroup:P-1,id:mp-16809} |
| RD_166709691122_000 | computation | Reference Data From Materials Project: {formula:CeCu5Sn,spaceGroup:Pmnb,id:mp-637204} |
| RD_166710308716_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3V3(CoO8)2,spaceGroup:P1,id:mp-777010} |
| RD_166742448851_000 | computation | Reference Data From Materials Project: {formula:ZrGeTe,spaceGroup:P4/nmm,id:mp-3208} |
| RD_166744913424_000 | computation | Reference Data From Materials Project: {formula:TbBaF6,spaceGroup:Cmme,id:mp-8573} |
| RD_166782785091_000 | computation | Reference Data From Materials Project: {formula:Na2In5Au6,spaceGroup:Pm3,id:mp-607437} |
| RD_166792732024_000 | computation | Reference Data From Materials Project: {formula:Zr3N4,spaceGroup:Fd-3m,id:mp-754381} |
| RD_166796534907_000 | computation | Reference Data From Materials Project: {formula:Hf9BMo4,spaceGroup:P6_3/mmc,id:mp-18024} |
| RD_166797014765_000 | computation | Reference Data From Materials Project: {formula:Tc3Ni,spaceGroup:P6_3/mmc,id:mp-867357} |
| RD_166808397937_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:P-1,id:mp-26884} |
| RD_166812713759_000 | computation | Reference Data From Materials Project: {formula:BaLaCl5,spaceGroup:Pnma,id:mp-771967} |
| RD_166830928523_000 | computation | Reference Data From Materials Project: {formula:V2Te2O7F2,spaceGroup:P-1,id:mp-566762} |
| RD_166843831800_000 | computation | Reference Data From Materials Project: {formula:ZrH8(NF3)2,spaceGroup:Pca2_1,id:mp-744840} |
| RD_166870886071_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_081887126938_000 and ClusterEnergyAndForces_5atom_Si__TE_081887126938_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_166876658534_000 | computation | Reference Data From Materials Project: {formula:RbNaMo3O10,spaceGroup:Pmnb,id:mp-568633} |
| RD_166885945772_000 | computation | Reference Data From Materials Project: {formula:Li11Fe12(BO3)12,spaceGroup:P1,id:mp-769445} |
| RD_166898448793_000 | computation | Reference Data From Materials Project: {formula:LiSiBO4,spaceGroup:I-4,id:mp-8874} |
| RD_166902421806_000 | computation | Reference Data From Materials Project: {formula:Cs3Cr2I9,spaceGroup:R-3c,id:mp-541738} |
| RD_166904481346_000 | computation | Reference Data From Materials Project: {formula:Hf3(NbGe2)2,spaceGroup:Pnam,id:mp-21659} |
| RD_166927161144_000 | computation | Reference Data From Materials Project: {formula:LiAsH20(C2O)4,spaceGroup:C2/c,id:mp-738611} |
| RD_166955099902_000 | computation | Reference Data From Materials Project: {formula:Mg2(TeO3)3,spaceGroup:P2_1/c,id:mp-768893} |
| RD_166965413503_000 | computation | Reference Data From Materials Project: {formula:K3Mn(CN)6,spaceGroup:P2_1/c,id:mp-540801} |
| RD_166967757992_000 | computation | Reference Data From Materials Project: {formula:Ba(Co5As3)2,spaceGroup:Pmcn,id:mp-21918} |
| RD_166970287255_000 | computation | Reference Data From Materials Project: {formula:Li4V(PO3)6,spaceGroup:C2/c,id:mp-763530} |
| RD_166985110523_000 | computation | Reference Data From Materials Project: {formula:Ba2SmReO6,spaceGroup:Fm-3m,id:mp-13929} |
| RD_166990615364_000 | computation | Reference Data From Materials Project: {formula:Sn,spaceGroup:I4/mmm,id:mp-623511} |
| RD_166993130735_000 | computation | Reference Data From Materials Project: {formula:Li3Fe3O8,spaceGroup:P6_3mc,id:mp-771620} |
| RD_167010454871_000 | computation | Reference Data From Materials Project: {formula:CsCrCl3,spaceGroup:C2/m,id:mp-29616} |
| RD_167015305253_000 | computation | Reference Data From Materials Project: {formula:K3LiNb6O15,spaceGroup:Pc,id:mp-773049} |
| RD_167021135616_000 | computation | Reference Data From Materials Project: {formula:LiDyS2,spaceGroup:R-3m,id:mp-15789} |
| RD_167033362455_000 | computation | Reference Data From Materials Project: {formula:KTa(BO3)2,spaceGroup:Pnm2_1,id:mp-555150} |
| RD_167041146958_000 | computation | Reference Data From Materials Project: {formula:CsHSO4,spaceGroup:P2_1/m,id:mp-557752} |
| RD_167046916037_000 | computation | Reference Data From Materials Project: {formula:Li15Au4,spaceGroup:I-43d,id:mp-567395} |
| RD_167051927970_000 | computation | Reference Data From Materials Project: {formula:YF3,spaceGroup:Pm-3m,id:mp-556242} |
| RD_167062168827_000 | computation | Reference Data From Materials Project: {formula:HoBiO3,spaceGroup:Pbnm,id:mp-770830} |
| RD_167079235081_000 | computation | Reference Data From Materials Project: {formula:LiFeS2,spaceGroup:P2_1/c,id:mp-754660} |
| RD_167079478078_000 | computation | Reference Data From Materials Project: {formula:SbS(BrF2)3,spaceGroup:P2_1/c,id:mp-555288} |
| RD_167086456500_000 | computation | Reference Data From Materials Project: {formula:CuSeO4,spaceGroup:Pcmn,id:mp-554040} |
| RD_167090185036_000 | computation | Reference Data From Materials Project: {formula:ErPbAu,spaceGroup:F-43m,id:mp-30377} |
| RD_167134466753_000 | computation | Reference Data From Materials Project: {formula:Gd3B2(O2F)3,spaceGroup:C2/c,id:mp-669375} |
| RD_167143965391_000 | computation | Reference Data From Materials Project: {formula:Li4VCr3O8,spaceGroup:C2/m,id:mp-776618} |
| RD_167146771565_000 | computation | Reference Data From Materials Project: {formula:Re2Te5,spaceGroup:Pcab,id:mp-672714} |
| RD_167147987173_000 | computation | Reference Data From Materials Project: {formula:Pr(HO)3,spaceGroup:Pm,id:mp-625452} |
| RD_167150116929_000 | computation | Reference Data From Materials Project: {formula:Li3NbS4,spaceGroup:Pbca,id:mp-769038} |
| RD_167152203660_000 | computation | Reference Data From Materials Project: {formula:Li3MnFeCo(PO4)3,spaceGroup:Pm,id:mp-764867} |
| RD_167156003520_000 | computation | Reference Data From Materials Project: {formula:Mn2AlV,spaceGroup:Fm-3m,id:mp-10895} |
| RD_167160086364_000 | computation | Reference Data From Materials Project: {formula:VCl3,spaceGroup:R-3,id:mp-28117} |
| RD_167182421963_000 | computation | Reference Data From Materials Project: {formula:Li3Mn4(PO4)6,spaceGroup:C2,id:mp-767804} |
| RD_167190440626_000 | computation | Reference Data From Materials Project: {formula:Li3Ni2(CO3)4,spaceGroup:P2_1,id:mp-762425} |
| RD_167207388057_000 | computation | Reference Data From Materials Project: {formula:LiMn2F6,spaceGroup:P321,id:mp-767252} |
| RD_167212375812_000 | computation | Reference Data From Materials Project: {formula:Zr6Fe23,spaceGroup:Fm-3m,id:mp-582924} |
| RD_167223786395_000 | computation | Reference Data From Materials Project: {formula:Fe2P2O7,spaceGroup:P2_1/c,id:mp-510367} |
| RD_167227810613_000 | computation | Reference Data From Materials Project: {formula:TiNbS4,spaceGroup:C2/m,id:mp-34289} |
| RD_167240737141_000 | computation | Reference Data From Materials Project: {formula:LiFe5O3F5,spaceGroup:Cm,id:mp-777158} |
| RD_167277163255_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_167282332956_000 | computation | Reference Data From Materials Project: {formula:Li4MnF7,spaceGroup:P-1,id:mp-777717} |
| RD_167283302172_000 | computation | Reference Data From Materials Project: {formula:K2TiCl6,spaceGroup:Fm-3m,id:mp-27839} |
| RD_167291449825_000 | computation | Reference Data From Materials Project: {formula:SrCo6O11,spaceGroup:P6_3/mmc,id:mp-24862} |
| RD_167314719860_000 | computation | Reference Data From Materials Project: {formula:YbSiAg,spaceGroup:P-62m,id:mp-16241} |
| RD_167318945089_000 | computation | Reference Data From Materials Project: {formula:Cs3U2Ge2O11,spaceGroup:P2_1/c,id:mp-557858} |
| RD_167333929804_000 | computation | Reference Data From Materials Project: {formula:V(CO3)2,spaceGroup:I-42d,id:mp-762253} |
| RD_167358978534_000 | computation | Reference Data From Materials Project: {formula:Ce4(SiS4)3,spaceGroup:R3c,id:mp-680692} |
| RD_167360932752_000 | computation | Reference Data From Materials Project: {formula:AsS(BrF2)3,spaceGroup:P2_1/c,id:mp-558466} |
| RD_167363400954_000 | computation | Reference Data From Materials Project: {formula:LiSn2(PO4)3,spaceGroup:P22_12_1,id:mp-850532} |
| RD_167374435057_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P1,id:mp-765225} |
| RD_167387591759_000 | computation | Reference Data From Materials Project: {formula:Cu3Se2(ClO3)2,spaceGroup:P-1,id:mp-557946} |
| RD_167388602036_000 | computation | Reference Data From Materials Project: {formula:Te2W,spaceGroup:Pmn2_1,id:mp-22693} |
| RD_167437862802_000 | computation | Reference Data From Materials Project: {formula:Li3TiCo3O8,spaceGroup:P6_3mc,id:mp-764391} |
| RD_167438735688_000 | computation | Reference Data From Materials Project: {formula:VHO3,spaceGroup:P1,id:mp-627684} |
| RD_167459876324_000 | computation | Bi in AFLOW crystal prototype A_hR2_166_c (alpha-As). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_167490379803_000 | computation | Reference Data From Materials Project: {formula:Co,spaceGroup:Fm-3m,id:mp-102} |
| RD_167494871189_000 | computation | Reference Data From Materials Project: {formula:Ce2Ni2Sn,spaceGroup:Immm,id:mp-22713} |
| RD_167495164970_000 | computation | Reference Data From Materials Project: {formula:Ti3Nb2V3O16,spaceGroup:P1,id:mp-770898} |
| RD_167511202381_000 | computation | Reference Data From Materials Project: {formula:Ti2RuOs,spaceGroup:Fm-3m,id:mp-865842} |
| RD_167524279650_000 | computation | Reference Data From Materials Project: {formula:BaAg2GeS4,spaceGroup:I-42m,id:mp-7394} |
| RD_167551558314_000 | computation | Reference Data From Materials Project: {formula:GdP2H9O10,spaceGroup:Pbnn,id:mp-541218} |
| RD_167552955820_000 | computation | Reference Data From Materials Project: {formula:CoSnF6,spaceGroup:R-3,id:mp-561501} |
| RD_167577933197_000 | computation | Reference Data From Materials Project: {formula:SnO2,spaceGroup:I4_1/amd,id:mp-755071} |
| RD_167586732943_000 | computation | Reference Data From Materials Project: {formula:Sr(ZnAs)2,spaceGroup:P-3m1,id:mp-7770} |
| RD_167592974232_000 | computation | Reference Data From Materials Project: {formula:TaIr3,spaceGroup:Pm-3m,id:mp-265} |
| RD_167596196838_000 | computation | Reference Data From Materials Project: {formula:MgTe,spaceGroup:P6_3mc,id:mp-1039} |
| RD_167612262147_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_167619909972_000 | computation | Reference Data From Materials Project: {formula:Na(ScI3)2,spaceGroup:P31c,id:mp-36235} |
| RD_167624968934_000 | computation | OZn in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_167650604853_000 | computation | AlTi 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_167657443592_000 | computation | Reference Data From Materials Project: {formula:Zn36Ga5Ni8,spaceGroup:P-43m,id:mp-30707} |
| RD_167676453533_000 | computation | Reference Data From Materials Project: {formula:TiAlAu2,spaceGroup:Fm-3m,id:mp-16482} |
| RD_167684413386_000 | computation | Reference Data From Materials Project: {formula:Na3MnO3,spaceGroup:P2_1/c,id:mp-775611} |
| RD_167713300868_000 | computation | Reference Data From Materials Project: {formula:Pr2CuO4,spaceGroup:I4/mmm,id:mp-4181} |
| RD_167713403500_000 | computation | Unstable stacking energy (gamma_us) fcc Cu at zero temperature computed using density functional theory (DFT) by Kibey et al. (2007). |
| RD_167735558989_000 | computation | Reference Data From Materials Project: {formula:Li2CrPO4F,spaceGroup:P1,id:mp-25508} |
| RD_167737614569_000 | computation | Reference Data From Materials Project: {formula:TbAgSn,spaceGroup:P6_3mc,id:mp-31422} |
| RD_167762080771_000 | computation | Reference Data From Materials Project: {formula:La2HgO4,spaceGroup:C2/m,id:mp-779287} |
| RD_167765105039_000 | computation | Reference Data From Materials Project: {formula:Hf3(Bi5Cl9)2,spaceGroup:P6_3,id:mp-530409} |
| RD_167766253575_000 | computation | Reference Data From Materials Project: {formula:Li2NbNi3O8,spaceGroup:P6_3mc,id:mp-772394} |
| RD_167775640181_000 | computation | Reference Data From Materials Project: {formula:Yb2AgGe,spaceGroup:Fm-3m,id:mp-865630} |
| RD_167787506209_000 | computation | Reference Data From Materials Project: {formula:NaHoO2,spaceGroup:I4_1/amd,id:mp-755141} |
| RD_167793500397_000 | computation | Reference Data From Materials Project: {formula:MgSb2(H4O3)6,spaceGroup:P3,id:mp-24696} |
| RD_167809764978_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:Cm,id:mp-773741} |
| RD_167854045807_000 | computation | Reference Data From Materials Project: {formula:Na3Zn4As3H12O19,spaceGroup:R3c,id:mp-850445} |
| RD_167858590664_000 | computation | Reference Data From Materials Project: {formula:SrH2O3,spaceGroup:Pmc2_1,id:mp-642654} |
| RD_167885631032_000 | computation | Reference Data From Materials Project: {formula:K11B62,spaceGroup:Pm,id:mp-685078} |
| RD_167887285693_000 | computation | Reference Data From Materials Project: {formula:Nd12Ni6Sn,spaceGroup:Im3,id:mp-542879} |
| RD_167887790166_000 | computation | Reference Data From Materials Project: {formula:Hg3TeO6,spaceGroup:Ia-3d,id:mp-557953} |
| RD_167903071644_000 | computation | Reference Data From Materials Project: {formula:Mg2GeS4,spaceGroup:Pcmn,id:mp-17441} |
| RD_167908823951_000 | computation | Reference Data From Materials Project: {formula:RbEr2Cu3Se5,spaceGroup:Cmcm,id:mp-16884} |
| RD_167912137545_000 | computation | GaN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_167934839577_000 | computation | Reference Data From Materials Project: {formula:Na3ZrF7,spaceGroup:Cm,id:mp-36225} |
| RD_167959452717_000 | computation | Reference Data From Materials Project: {formula:Li7SbO6,spaceGroup:R3,id:mp-27453} |
| RD_167961414592_000 | computation | Reference Data From Materials Project: {formula:GdCd3,spaceGroup:P6_3/mmc,id:mp-22138} |
| RD_167968497874_000 | computation | Reference Data From Materials Project: {formula:La2TeI2,spaceGroup:R-3m,id:mp-543029} |
| RD_167968636734_000 | computation | Reference Data From Materials Project: {formula:LiAgF4,spaceGroup:P2_1/c,id:mp-753383} |
| RD_168022467864_000 | computation | Reference Data From Materials Project: {formula:YbAl3(BO3)4,spaceGroup:R32,id:mp-11110} |
| RD_168029520126_000 | computation | Reference Data From Materials Project: {formula:Ca2Sb2O7,spaceGroup:Imma,id:mp-16280} |
| RD_168045513901_000 | computation | Reference Data From Materials Project: {formula:Lu2WO6,spaceGroup:P2_12_12_1,id:mp-770040} |
| RD_168074025367_000 | computation | Reference Data From Materials Project: {formula:V3Fe2CuO12,spaceGroup:P-1,id:mp-774409} |
| RD_168077865601_000 | computation | Reference Data From Materials Project: {formula:V2CoO4,spaceGroup:Fd-3m,id:mp-765825} |
| RD_168089676770_000 | computation | Reference Data From Materials Project: {formula:GdZnGe,spaceGroup:P6_3/mmc,id:mp-13159} |
| RD_168100737434_000 | computation | Reference Data From Materials Project: {formula:KTl,spaceGroup:Cmce,id:mp-863730} |
| RD_168121686576_000 | computation | Reference Data From Materials Project: {formula:YNb2NO5,spaceGroup:P2_1,id:mp-782034} |
| RD_168150741216_000 | computation | Reference Data From Materials Project: {formula:CsTi2I7,spaceGroup:Pa3,id:mp-30951} |
| RD_168173584172_000 | computation | Reference Data From Materials Project: {formula:ZrNi2Sb,spaceGroup:Fm-3m,id:mp-19904} |
| RD_168191541684_000 | computation | Reference Data From Materials Project: {formula:RbLiCrO4,spaceGroup:P6_3,id:mp-19251} |
| RD_168216806010_000 | computation | Reference Data From Materials Project: {formula:Cu3WO6,spaceGroup:Pa3,id:mp-565259} |
| RD_168219730935_000 | computation | Reference Data From Materials Project: {formula:La2ZnIr,spaceGroup:Fm-3m,id:mp-867124} |
| RD_168229180540_000 | computation | Reference Data From Materials Project: {formula:Tl3AsS3,spaceGroup:Pbca,id:mp-559356} |
| RD_168229207190_000 | computation | Reference Data From Materials Project: {formula:CoH3(CN)6,spaceGroup:P-31m,id:mp-570847} |
| RD_168240197694_000 | computation | Reference Data From Materials Project: {formula:Ge2C2(SF2)3,spaceGroup:Fd-3m,id:mp-541145} |
| RD_168241661852_000 | computation | OTi in AFLOW crystal prototype A2B_oP12_60_d_c (metal-oxide; O2Ti1, ICSD #15328). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_168264158049_000 | computation | Reference Data From Materials Project: {formula:Ce2Fe12P7,spaceGroup:P-6,id:mp-541196} |
| RD_168265357842_000 | computation | Reference Data From Materials Project: {formula:GeBr4,spaceGroup:Pa3,id:mp-571246} |
| RD_168272089854_000 | computation | Reference Data From Materials Project: {formula:Nb3Ge,spaceGroup:Pm-3n,id:mp-1373} |
| RD_168298682349_000 | computation | Reference Data From Materials Project: {formula:KBr,spaceGroup:Fm-3m,id:mp-23251} |
| RD_168306026287_000 | computation | Reference Data From Materials Project: {formula:Mn5SiC,spaceGroup:Cmcm,id:mp-18468} |
| RD_168316919108_000 | computation | Reference Data From Materials Project: {formula:CaHfZn,spaceGroup:F-43m,id:mp-631515} |
| RD_168328655836_000 | computation | Reference Data From Materials Project: {formula:Be4TeO7,spaceGroup:F-43m,id:mp-27608} |
| RD_168337126405_000 | computation | Reference Data From Materials Project: {formula:Rb2Se3,spaceGroup:Ccm2_1,id:mp-7447} |
| RD_168347054542_000 | computation | Reference Data From Materials Project: {formula:Li2Cu(PO3)3,spaceGroup:P2_12_12_1,id:mp-780731} |
| RD_168348992274_000 | computation | Reference Data From Materials Project: {formula:Y(PRu)2,spaceGroup:I4/mmm,id:mp-568832} |
| RD_168352954529_000 | computation | Reference Data From Materials Project: {formula:Ca3Fe2(GeO4)3,spaceGroup:Ia-3d,id:mp-640879} |
| RD_168359219569_000 | computation | Ga in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_168365964130_000 | computation | Reference Data From Materials Project: {formula:K3PSe16,spaceGroup:Fd3,id:mp-29947} |
| RD_168372091013_000 | computation | Reference Data From Materials Project: {formula:Ti2RuOs,spaceGroup:Fm-3m,id:mp-865842} |
| RD_168418994308_000 | computation | OSi in AFLOW crystal prototype A2B_cP72_223_jk_j. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_168422022786_000 | computation | Reference Data From Materials Project: {formula:CeC,spaceGroup:Fm-3m,id:mp-22672} |
| RD_168424550193_000 | computation | Reference Data From Materials Project: {formula:Si2Pb3O7,spaceGroup:R-3c,id:mp-21767} |
| RD_168425924799_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P4_2/mnm,id:mp-6947} |
| RD_168433509253_000 | computation | Reference Data From Materials Project: {formula:Li2VSiO4,spaceGroup:P1,id:mp-767138} |
| RD_168447695718_000 | computation | Reference Data From Materials Project: {formula:Li5CuSO2,spaceGroup:P4/mmm,id:mp-755243} |
| RD_168487014198_000 | computation | Reference Data From Materials Project: {formula:Tb6FeSb2,spaceGroup:P-62m,id:mp-12901} |
| RD_168503985221_000 | computation | Reference Data From Materials Project: {formula:BaPt5,spaceGroup:P6/mmm,id:mp-811} |
| RD_168513947823_000 | computation | Reference Data From Materials Project: {formula:ScTl(MoO4)2,spaceGroup:P-3m1,id:mp-19450} |
| RD_168515571648_000 | computation | Reference Data From Materials Project: {formula:Li5Fe7O3F13,spaceGroup:Cm,id:mp-764556} |
| RD_168525030787_000 | computation | Reference Data From Materials Project: {formula:Ce3Sb5Pd6,spaceGroup:Pmnm,id:mp-662558} |
| RD_168525703905_000 | computation | Reference Data From Materials Project: {formula:U3Ni3Sn4,spaceGroup:I-43d,id:mp-567905} |
| RD_168539036268_000 | computation | Reference Data From Materials Project: {formula:Re(AgCl3)2,spaceGroup:R-3,id:mp-23472} |
| RD_168539771053_000 | computation | Reference Data From Materials Project: {formula:Ti3Fe9O16,spaceGroup:Pmnn,id:mp-763848} |
| RD_168573229440_000 | computation | Reference Data From Materials Project: {formula:Cd4P2I3,spaceGroup:Pcab,id:mp-568545} |
| RD_168585958037_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_327148800867_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_327148800867_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_168593920019_000 | computation | Reference Data From Materials Project: {formula:Ge2N2O,spaceGroup:Cmc2_1,id:mp-4187} |
| RD_168594690201_000 | computation | Reference Data From Materials Project: {formula:LiFe2C2O7,spaceGroup:Cc,id:mp-762511} |
| RD_168622392400_000 | computation | Reference Data From Materials Project: {formula:Al2FeO4,spaceGroup:Fd-3m,id:mp-31801} |
| RD_168627556279_000 | computation | Reference Data From Materials Project: {formula:LiTc2Pd,spaceGroup:Fm-3m,id:mp-631334} |
| RD_168629641835_000 | computation | Reference Data From Materials Project: {formula:Lu2TiO5,spaceGroup:Cmcm,id:mp-754073} |
| RD_168638022022_000 | computation | Reference Data From Materials Project: {formula:H4SO5,spaceGroup:Pc,id:mp-626483} |
| RD_168639790370_000 | computation | Reference Data From Materials Project: {formula:Rb3Nb2Br9,spaceGroup:P6_3/mmc,id:mp-29413} |
| RD_168654658085_000 | computation | Reference Data From Materials Project: {formula:PrNi2,spaceGroup:Fd-3m,id:mp-2016} |
| RD_168658952661_000 | computation | Reference Data From Materials Project: {formula:HoNi,spaceGroup:Pmcn,id:mp-11871} |
| RD_168672472316_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_139155511343_000 and ClusterEnergyAndForces_5atom_Si__TE_139155511343_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_168701004160_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556363} |
| RD_168702264741_000 | computation | Reference Data From Materials Project: {formula:WOF4,spaceGroup:I-4,id:mp-766843} |
| RD_168702364039_000 | computation | Reference Data From Materials Project: {formula:Sn2BF7,spaceGroup:Pmnb,id:mp-27430} |
| RD_168710479014_000 | computation | Reference Data From Materials Project: {formula:GaFeIr2,spaceGroup:Fm-3m,id:mp-865247} |
| RD_168724989628_000 | computation | Reference Data From Materials Project: {formula:Cd4SiS6,spaceGroup:Cc,id:mp-18179} |
| RD_168731679819_000 | computation | Reference Data From Materials Project: {formula:Na4Ge2Te5,spaceGroup:P2_1/c,id:mp-568060} |
| RD_168781502977_000 | computation | Reference Data From Materials Project: {formula:YbCsF3,spaceGroup:Pm-3m,id:mp-8398} |
| RD_168792093341_000 | computation | Reference Data From Materials Project: {formula:ThGe,spaceGroup:Fm-3m,id:mp-1093} |
| RD_168830088596_000 | computation | Reference Data From Materials Project: {formula:Na2FePCO7,spaceGroup:P1,id:mp-768081} |
| RD_168830901451_000 | computation | Reference Data From Materials Project: {formula:Hg3TeO6,spaceGroup:Ia3,id:mp-3538} |
| RD_168852303128_000 | computation | Reference Data From Materials Project: {formula:Nb5Sb4,spaceGroup:I4/m,id:mp-571224} |
| RD_168866062361_000 | computation | Reference Data From Materials Project: {formula:LiV6O7F5,spaceGroup:P2,id:mp-778623} |
| RD_168886703366_000 | computation | Reference Data From Materials Project: {formula:Ta2OsW,spaceGroup:Fm-3m,id:mp-864650} |
| RD_168914155238_000 | computation | Reference Data From Materials Project: {formula:BaSr2I6,spaceGroup:P2_1/c,id:mp-755954} |
| RD_168915504945_000 | computation | Reference Data From Materials Project: {formula:NdAl7Au3,spaceGroup:R-3c,id:mp-16622} |
| RD_168932586824_000 | computation | Reference Data From Materials Project: {formula:MoP2O7,spaceGroup:C2/c,id:mp-504222} |
| RD_168936332171_000 | computation | Reference Data From Materials Project: {formula:MgGaNi2,spaceGroup:Fm-3m,id:mp-865092} |
| RD_168946469301_000 | computation | Reference Data From Materials Project: {formula:Tl9SbSe6,spaceGroup:P4,id:mp-532270} |
| RD_168952988304_000 | computation | Reference Data From Materials Project: {formula:Cs2CeO3,spaceGroup:Cmc2_1,id:mp-770996} |
| RD_168959963098_000 | computation | Reference Data From Materials Project: {formula:Mg3Si(O2F)2,spaceGroup:Pcmn,id:mp-558458} |
| RD_168999657905_000 | computation | Reference Data From Materials Project: {formula:LiMoH6NO5,spaceGroup:Pcab,id:mp-744517} |
| RD_169006141018_000 | computation | Reference Data From Materials Project: {formula:ErGaCo,spaceGroup:Pmnb,id:mp-11433} |
| RD_169009830203_000 | computation | Reference Data From Materials Project: {formula:Ba2CaMoO6,spaceGroup:Fm-3m,id:mp-19403} |
| RD_169023389386_000 | computation | Reference Data From Materials Project: {formula:BaSnHg,spaceGroup:P6_3/mmc,id:mp-11819} |
| RD_169050733852_000 | computation | Reference Data From Materials Project: {formula:Be3As2(H2O5)2,spaceGroup:C2/c,id:mp-24570} |
| RD_169057755396_000 | computation | Reference Data From Materials Project: {formula:K6U2(Cu4S5)3,spaceGroup:Ia-3d,id:mp-559811} |
| RD_169094758827_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_12_12_1,id:mp-625861} |
| RD_169098570365_000 | computation | Reference Data From Materials Project: {formula:K4V5CuClO15,spaceGroup:P4,id:mp-566625} |
| RD_169102253107_000 | computation | Reference Data From Materials Project: {formula:Y3PbC,spaceGroup:Pm-3m,id:mp-21017} |
| RD_169111611958_000 | computation | Reference Data From Materials Project: {formula:Zn(CrS2)2,spaceGroup:Fd-3m,id:mp-4194} |
| RD_169122082471_000 | computation | Reference Data From Materials Project: {formula:ZnSO4,spaceGroup:Pcmn,id:mp-5126} |
| RD_169122722396_000 | computation | Reference Data From Materials Project: {formula:Mo12PH24C6N3O40,spaceGroup:R-3m,id:mp-745080} |
| RD_169125729575_000 | computation | Reference Data From Materials Project: {formula:TmI2,spaceGroup:P-3m1,id:mp-29671} |
| RD_169220285383_000 | computation | Reference Data From Materials Project: {formula:MoS2,spaceGroup:P6_3/mmc,id:mp-2815} |
| RD_169233820988_000 | computation | Reference Data From Materials Project: {formula:LiY3WO8,spaceGroup:C222,id:mp-764425} |
| RD_169241623152_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_169250796761_000 | computation | Reference Data From Materials Project: {formula:Er2TlAg,spaceGroup:Fm-3m,id:mp-863667} |
| RD_169252735595_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:F-43m,id:mp-8062} |
| RD_169257250052_000 | computation | Reference Data From Materials Project: {formula:Zr2N2O,spaceGroup:P1,id:mp-775843} |
| RD_169264438062_000 | computation | Reference Data From Materials Project: {formula:CsPF6,spaceGroup:R-3m,id:mp-675011} |
| RD_169312385389_000 | computation | Reference Data From Materials Project: {formula:SrFeO2,spaceGroup:P4/mmm,id:mp-24964} |
| RD_169314762719_000 | computation | BN 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_169331120585_000 | computation | Reference Data From Materials Project: {formula:Sc2TeO6,spaceGroup:P321,id:mp-557773} |
| RD_169340969971_000 | computation | Reference Data From Materials Project: {formula:TiGeTe6,spaceGroup:C2/m,id:mp-574169} |
| RD_169344950850_000 | computation | Reference Data From Materials Project: {formula:Sn7Ru3,spaceGroup:Im-3m,id:mp-22344} |
| RD_169351716825_000 | computation | Reference Data From Materials Project: {formula:NaHoTl2,spaceGroup:Fm-3m,id:mp-865096} |
| RD_169354313022_000 | computation | Reference Data From Materials Project: {formula:La4Zn3O9,spaceGroup:Pnma,id:mp-770296} |
| RD_169361249883_000 | computation | Reference Data From Materials Project: {formula:B(HO)3,spaceGroup:P3_2,id:mp-759069} |
| RD_169366405055_000 | computation | Reference Data From Materials Project: {formula:Li6CuS4,spaceGroup:P4_2/nmc,id:mp-757177} |
| RD_169369336808_000 | computation | Reference Data From Materials Project: {formula:FeBiSbS4,spaceGroup:Pmnb,id:mp-601716} |
| RD_169420539253_000 | computation | Reference Data From Materials Project: {formula:Ta5Ge3,spaceGroup:P6_3/mcm,id:mp-17013} |
| RD_169420577422_000 | computation | Reference Data From Materials Project: {formula:Sn2P2O7,spaceGroup:Cc,id:mp-768330} |
| RD_169427839545_000 | computation | Reference Data From Materials Project: {formula:Zr2Al3C4,spaceGroup:P6_3/mmc,id:mp-567748} |
| RD_169443511271_000 | computation | HgS 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': 0} |
| RD_169446882269_000 | computation | Reference Data From Materials Project: {formula:Al(CoSi)2,spaceGroup:P-3m1,id:mp-10010} |
| RD_169455840366_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P6_3,id:mp-761713} |
| RD_169469052278_000 | computation | Reference Data From Materials Project: {formula:Li9Cr2(H9O7)3,spaceGroup:P-1,id:mp-779829} |
| RD_169487595115_000 | computation | Reference Data From Materials Project: {formula:LiCr2O3,spaceGroup:C2/c,id:mp-769787} |
| RD_169503407822_000 | computation | Reference Data From Materials Project: {formula:V6O7F5,spaceGroup:P1,id:mp-763943} |
| RD_169518493852_000 | computation | Co in AFLOW crystal prototype A_hP2_194_c (Hexagonal Close Packed). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_169561906250_000 | computation | Reference Data From Materials Project: {formula:Al(ICl2)3,spaceGroup:C2/c,id:mp-672352} |
| RD_169563774143_000 | computation | Reference Data From Materials Project: {formula:Hf2InNi2,spaceGroup:P4_2/mnm,id:mp-669575} |
| RD_169565908024_000 | computation | Reference Data From Materials Project: {formula:Li3SbS3,spaceGroup:P2_13,id:mp-768199} |
| RD_169566801263_000 | computation | Reference Data From Materials Project: {formula:K3SbPCO7,spaceGroup:P2_1/m,id:mp-756642} |
| RD_169574848880_000 | computation | Reference Data From Materials Project: {formula:Mn2O3F,spaceGroup:C2,id:mp-776719} |
| RD_169588191636_000 | computation | Reference Data From Materials Project: {formula:H4NF,spaceGroup:P6_3mc,id:mp-23794} |
| RD_169589293923_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:R3m,id:mp-555763} |
| RD_169616778818_000 | computation | Reference Data From Materials Project: {formula:CsY3O5,spaceGroup:Pnma,id:mp-771163} |
| RD_169626257802_000 | computation | Reference Data From Materials Project: {formula:LiSnP2O7,spaceGroup:P2_1/c,id:mp-757532} |
| RD_169654690468_000 | computation | Reference Data From Materials Project: {formula:CeTiO3,spaceGroup:Pm-3m,id:mp-754524} |
| RD_169657908046_000 | computation | Reference Data From Materials Project: {formula:Ag3SI,spaceGroup:R3,id:mp-22995} |
| RD_169663922602_000 | computation | Reference Data From Materials Project: {formula:AlH18C3(N3F2)3,spaceGroup:Pa3,id:mp-24554} |
| RD_169681003838_000 | computation | Reference Data From Materials Project: {formula:NaHoF4,spaceGroup:I4_1/amd,id:mp-675798} |
| RD_169712166558_000 | computation | Reference Data From Materials Project: {formula:NaP3(PbO3)4,spaceGroup:P6_3,id:mp-690977} |
| RD_169723761568_000 | computation | Reference Data From Materials Project: {formula:RbPrTe4,spaceGroup:P4/nbm,id:mp-7199} |
| RD_169759205332_000 | computation | Reference Data From Materials Project: {formula:Ba2MnNiClF7,spaceGroup:P2_1/m,id:mp-565327} |
| RD_169760583063_000 | computation | Reference Data From Materials Project: {formula:Ca2Al2Si(HO4)2,spaceGroup:Cc2e,id:mp-686748} |
| RD_169773162733_000 | computation | Reference Data From Materials Project: {formula:YSnAu,spaceGroup:P6_3mc,id:mp-567197} |
| RD_169778984867_000 | computation | Reference Data From Materials Project: {formula:Rb2SnTe5,spaceGroup:I4/mcm,id:mp-28520} |
| RD_169788864187_000 | computation | Reference Data From Materials Project: {formula:Al3P3H9C2NO13,spaceGroup:P2_1/c,id:mp-772922} |
| RD_169806961862_000 | computation | Reference Data From Materials Project: {formula:La2Ti3(AgO5)2,spaceGroup:I4/mmm,id:mp-6000} |
| RD_169817650606_000 | computation | Reference Data From Materials Project: {formula:Ni8P3,spaceGroup:R-3c,id:mp-14513} |
| RD_169818781395_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_719646695404_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_719646695404_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_169822739050_000 | computation | Reference Data From Materials Project: {formula:MgMn3(CuO4)2,spaceGroup:P4_332,id:mp-652548} |
| RD_169826367540_000 | computation | Reference Data From Materials Project: {formula:SrGeO3,spaceGroup:P-1,id:mp-554869} |
| RD_169832471837_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_591405049706_000 and TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_591405049706_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_169862840577_000 | computation | Reference Data From Materials Project: {formula:Rb2U3(TeO7)2,spaceGroup:P-1,id:mp-542501} |
| RD_169875384146_000 | computation | Reference Data From Materials Project: {formula:Ca7(B7Rh10)2,spaceGroup:Fmmm,id:mp-568511} |
| RD_169881277751_000 | computation | Reference Data From Materials Project: {formula:Ti4Si7Ni4,spaceGroup:I4/mmm,id:mp-18583} |
| RD_169882594023_000 | computation | Reference Data From Materials Project: {formula:RbV(IO4)2,spaceGroup:P-1,id:mp-565846} |
| RD_169915053062_000 | computation | Reference Data From Materials Project: {formula:P,spaceGroup:Fm-3m,id:mp-674158} |
| RD_169921210493_000 | computation | Reference Data From Materials Project: {formula:Ho3Mn3Ga2Si,spaceGroup:P-62m,id:mp-567416} |
| RD_169926089624_000 | computation | Reference Data From Materials Project: {formula:LiSn(PO3)4,spaceGroup:C2/m,id:mp-757569} |
| RD_169928068708_000 | computation | Reference Data From Materials Project: {formula:Pb3NO6,spaceGroup:Pca2_1,id:mp-867984} |
| RD_169929975016_000 | computation | Reference Data From Materials Project: {formula:NbAlCo2,spaceGroup:Fm-3m,id:mp-5149} |
| RD_169932144737_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:P-31c,id:mp-777475} |
| RD_169932764020_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_169960169557_000 | computation | Reference Data From Materials Project: {formula:PCF3,spaceGroup:P4_2/nmc,id:mp-540785} |
| RD_170007871077_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_484357652945_000 and ClusterEnergyAndForces_4atom_Si__TE_484357652945_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_170025432223_000 | computation | Reference Data From Materials Project: {formula:Sm2(MnBi2)3,spaceGroup:P2_1/m,id:mp-569487} |
| RD_170032606055_000 | computation | Reference Data From Materials Project: {formula:HgO,spaceGroup:P3_121,id:mp-7826} |
| RD_170037089323_000 | computation | Reference Data From Materials Project: {formula:Sr3MoN4,spaceGroup:Pcab,id:mp-31356} |
| RD_170048470706_000 | computation | Reference Data From Materials Project: {formula:Cr2CuS4,spaceGroup:Fd-3m,id:mp-22803} |
| RD_170048991125_000 | computation | Reference Data From Materials Project: {formula:CeTl2P2S7,spaceGroup:P2_1/c,id:mp-638100} |
| RD_170067989585_000 | computation | Reference Data From Materials Project: {formula:La(ClO4)3,spaceGroup:P6_3/m,id:mp-768419} |
| RD_170075008084_000 | computation | Reference Data From Materials Project: {formula:Cs4CO4,spaceGroup:R3,id:mp-562815} |
| RD_170077037145_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_837117158731_000 and ClusterEnergyAndForces_3atom_Si__TE_837117158731_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_170088658904_000 | computation | Reference Data From Materials Project: {formula:LiY2Os,spaceGroup:Fm-3m,id:mp-862719} |
| RD_170101104992_000 | computation | Reference Data From Materials Project: {formula:AlCrCo2,spaceGroup:Fm-3m,id:mp-10883} |
| RD_170110409133_000 | computation | Reference Data From Materials Project: {formula:VPd3,spaceGroup:Pm-3m,id:mp-568711} |
| RD_170129301416_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_170135667750_000 | computation | AlH in AFLOW crystal prototype AB3_hR8_167_b_e (metal-oxide; O1Zr3, ICSD #27023). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_170136992563_000 | computation | Reference Data From Materials Project: {formula:Rh8C20O19,spaceGroup:P-1,id:mp-683938} |
| RD_170144765552_000 | computation | Fe in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_170216988931_000 | computation | Reference Data From Materials Project: {formula:GaAsO4,spaceGroup:C2,id:mp-531272} |
| RD_170218889485_000 | computation | Reference Data From Materials Project: {formula:CuI,spaceGroup:Pc,id:mp-673245} |
| RD_170222764463_000 | computation | Reference Data From Materials Project: {formula:LiVFeP2(HO5)2,spaceGroup:P-1,id:mp-765111} |
| RD_170277924130_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1/c,id:mp-765263} |
| RD_170317284803_000 | computation | Reference Data From Materials Project: {formula:SrO2,spaceGroup:I4/mmm,id:mp-2697} |
| RD_170354540304_000 | computation | Reference Data From Materials Project: {formula:BaTiO3,spaceGroup:Pm-3m,id:mp-2998} |
| RD_170357677663_000 | computation | Reference Data From Materials Project: {formula:Rb2Ge4O9,spaceGroup:P-3c1,id:mp-557372} |
| RD_170368622898_000 | computation | Reference Data From Materials Project: {formula:YRhW2,spaceGroup:Fm-3m,id:mp-631465} |
| RD_170395378803_000 | computation | Reference Data From Materials Project: {formula:RbCl,spaceGroup:Fm-3m,id:mp-23295} |
| RD_170402161515_000 | computation | Reference Data From Materials Project: {formula:LiFe4(BO3)4,spaceGroup:P1,id:mp-764472} |
| RD_170407590754_000 | computation | Reference Data From Materials Project: {formula:Fe5O7F3,spaceGroup:P-1,id:mp-781071} |
| RD_170468590885_000 | computation | Reference Data From Materials Project: {formula:Sr5U5O19,spaceGroup:P1,id:mp-757372} |
| RD_170489632830_000 | computation | Reference Data From Materials Project: {formula:AlSiHO4,spaceGroup:P2_1/c,id:mp-643829} |
| RD_170499463310_000 | computation | Reference Data From Materials Project: {formula:TmMgZn2,spaceGroup:Fm-3m,id:mp-865233} |
| RD_170502754745_000 | computation | Reference Data From Materials Project: {formula:Ho6CoBi2,spaceGroup:P-62m,id:mp-30922} |
| RD_170520073973_000 | computation | Reference Data From Materials Project: {formula:Fe4O3F5,spaceGroup:Cm2m,id:mp-764943} |
| RD_170523978254_000 | computation | Reference Data From Materials Project: {formula:Pr2SbO5F,spaceGroup:P2_1,id:mp-554138} |
| RD_170526366512_000 | computation | CdS in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_170558377285_000 | computation | Reference Data From Materials Project: {formula:Ba4NaAuO8,spaceGroup:I4/mmm,id:mp-560188} |
| RD_170596565834_000 | computation | Reference Data From Materials Project: {formula:Na2P2H2O7,spaceGroup:Fddd,id:mp-698063} |
| RD_170602674831_000 | computation | Reference Data From Materials Project: {formula:Ba4Ni3Ge20,spaceGroup:Pm-3n,id:mp-30169} |
| RD_170639438988_000 | computation | Reference Data From Materials Project: {formula:V6P7O24,spaceGroup:P2_1/m,id:mp-32423} |
| RD_170645178470_000 | computation | Reference Data From Materials Project: {formula:HgSb4C2(OF11)2,spaceGroup:P2_1/c,id:mp-556903} |
| RD_170667281867_000 | computation | Reference Data From Materials Project: {formula:Ga2Sn2S5,spaceGroup:Pc2_1n,id:mp-14280} |
| RD_170687462763_000 | computation | Reference Data From Materials Project: {formula:ErTl,spaceGroup:Pm-3m,id:mp-217} |
| RD_170695179317_000 | computation | Reference Data From Materials Project: {formula:MgAgAs,spaceGroup:F-43m,id:mp-3477} |
| RD_170696440018_000 | computation | Reference Data From Materials Project: {formula:Li16Nb2N8O,spaceGroup:R-3,id:mp-6031} |
| RD_170696777567_000 | computation | Reference Data From Materials Project: {formula:LiCaSi2,spaceGroup:Pmnb,id:mp-13916} |
| RD_170701783063_000 | computation | Reference Data From Materials Project: {formula:TlTe,spaceGroup:I4/mcm,id:mp-2081} |
| RD_170705426436_000 | computation | Reference Data From Materials Project: {formula:Li3Cr2P2(CO7)2,spaceGroup:P1,id:mp-763241} |
| RD_170731962958_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3(OF3)3,spaceGroup:P1,id:mp-767111} |
| RD_170737212652_000 | computation | Reference Data From Materials Project: {formula:SrSm2O4,spaceGroup:Fd-3m,id:mp-754942} |
| RD_170739429562_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-779382} |
| RD_170741599492_000 | computation | Reference Data From Materials Project: {formula:Rb,spaceGroup:C222_1,id:mp-569688} |
| RD_170742906370_000 | computation | AlNi in AFLOW crystal prototype AB3_tP4_123_a_ce. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_170765628797_000 | computation | Reference Data From Materials Project: {formula:PrBRh3,spaceGroup:Pm-3m,id:mp-5200} |
| RD_170768548699_000 | computation | Reference Data From Materials Project: {formula:VCrO3,spaceGroup:P1,id:mp-770843} |
| RD_170774589330_000 | computation | Reference Data From Materials Project: {formula:GePd2,spaceGroup:P-62m,id:mp-423} |
| RD_170792213047_000 | computation | Reference Data From Materials Project: {formula:PI3,spaceGroup:P6_3,id:mp-27529} |
| RD_170797119344_000 | computation | Reference Data From Materials Project: {formula:Li2CrFe3O8,spaceGroup:Cmc2_1,id:mp-769871} |
| RD_170799612067_000 | computation | Reference Data From Materials Project: {formula:LiFe3P3O11,spaceGroup:P2_1/c,id:mp-705089} |
| RD_170811512113_000 | computation | Reference Data From Materials Project: {formula:NdS,spaceGroup:Fm-3m,id:mp-1748} |
| RD_170820490184_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_170824132220_000 | computation | Reference Data From Materials Project: {formula:K3Ta2AsSe11,spaceGroup:Cc,id:mp-683905} |
| RD_170830009005_000 | computation | Reference Data From Materials Project: {formula:Li2PbAu,spaceGroup:F-43m,id:mp-30403} |
| RD_170833586568_000 | computation | Reference Data From Materials Project: {formula:InC6(NCl3)2,spaceGroup:I4_1/acd,id:mp-865009} |
| RD_170839863963_000 | computation | Reference Data From Materials Project: {formula:ScSnAu,spaceGroup:P6_3mc,id:mp-6919} |
| RD_170852202666_000 | computation | Reference Data From Materials Project: {formula:Na3CoBSO7,spaceGroup:P2_1/m,id:mp-771403} |
| RD_170854019077_000 | computation | ClNa in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_170867000730_000 | computation | Reference Data From Materials Project: {formula:Li4CaNiO4,spaceGroup:Pbca,id:mp-777140} |
| RD_170870434235_000 | computation | Reference Data From Materials Project: {formula:LiSnPO4,spaceGroup:R3,id:mp-774658} |
| RD_170872511105_000 | computation | Reference Data From Materials Project: {formula:Dy3Ni13B2,spaceGroup:P6/mmm,id:mp-542729} |
| RD_170875804121_000 | computation | Reference Data From Materials Project: {formula:Cs2NbAgS4,spaceGroup:Fddd,id:mp-623028} |
| RD_170970185428_000 | computation | Reference Data From Materials Project: {formula:TiH8(NF3)2,spaceGroup:P-3m1,id:mp-865466} |
| RD_170992573661_000 | computation | Reference Data From Materials Project: {formula:VFe2Si,spaceGroup:Fm-3m,id:mp-4595} |
| RD_170995545723_000 | computation | Reference Data From Materials Project: {formula:Sr7(H6Cl)2,spaceGroup:P-6,id:mp-23827} |
| RD_171006293045_000 | computation | Reference Data From Materials Project: {formula:Ba3Tm4O9,spaceGroup:R3,id:mp-14322} |
| RD_171010752753_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_389027970558_000 and ClusterEnergyAndForces_3atom_Si__TE_389027970558_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_171022446251_000 | computation | Reference Data From Materials Project: {formula:Cr2HgSe4,spaceGroup:Fd-3m,id:mp-5602} |
| RD_171029394343_000 | computation | Reference Data From Materials Project: {formula:EuAgP,spaceGroup:P6_3/mmc,id:mp-20482} |
| RD_171041944140_000 | computation | Reference Data From Materials Project: {formula:CaIr2,spaceGroup:Fd-3m,id:mp-570436} |
| RD_171048024238_000 | computation | Reference Data From Materials Project: {formula:Li11V4F24,spaceGroup:I4_1/a,id:mp-765420} |
| RD_171057023167_000 | computation | Reference Data From Materials Project: {formula:Ni(HO)2,spaceGroup:P-3m1,id:mp-32403} |
| RD_171062220260_000 | computation | Reference Data From Materials Project: {formula:USnRu,spaceGroup:P-62m,id:mp-19811} |
| RD_171068846385_000 | computation | Reference Data From Materials Project: {formula:Fe3OF5,spaceGroup:C2/m,id:mp-781058} |
| RD_171104498599_000 | computation | Reference Data From Materials Project: {formula:ScGaIr2,spaceGroup:Fm-3m,id:mp-867916} |
| RD_171105471207_000 | computation | Reference Data From Materials Project: {formula:CS2NF5,spaceGroup:P-1,id:mp-555513} |
| RD_171113194846_000 | computation | Reference Data From Materials Project: {formula:Al2CoO4,spaceGroup:P3m1,id:mp-705606} |
| RD_171115744444_000 | computation | Reference Data From Materials Project: {formula:Li3VF8,spaceGroup:C2/m,id:mp-766951} |
| RD_171139788693_000 | computation | Reference Data From Materials Project: {formula:Tm2AgPt,spaceGroup:Fm-3m,id:mp-865281} |
| RD_171147115446_000 | computation | Reference Data From Materials Project: {formula:K3SbS4,spaceGroup:I-43m,id:mp-9911} |
| RD_171153286135_000 | computation | Reference Data From Materials Project: {formula:Sm4AlSi5(NO)7,spaceGroup:P1,id:mp-681911} |
| RD_171174444447_000 | computation | Reference Data From Materials Project: {formula:Na2UCl6,spaceGroup:P-3m1,id:mp-570955} |
| RD_171179819735_000 | computation | Reference Data From Materials Project: {formula:Li2Ti2MnCr2(PO4)6,spaceGroup:P1,id:mp-777244} |
| RD_171190969161_000 | computation | Reference Data From Materials Project: {formula:Ba4Br6O,spaceGroup:P6_3mc,id:mp-555218} |
| RD_171198736552_000 | computation | Reference Data From Materials Project: {formula:Tl5Se3,spaceGroup:P4/ncc,id:mp-21657} |
| RD_171203902875_000 | computation | Reference Data From Materials Project: {formula:Li5Ti7In(PO4)12,spaceGroup:P1,id:mp-683616} |
| RD_171207309963_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Imma,id:mp-558326} |
| RD_171215749531_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_171220287312_000 | computation | Reference Data From Materials Project: {formula:Na5Y4Si4O16F,spaceGroup:I-4,id:mp-557696} |
| RD_171228144629_000 | computation | Reference Data From Materials Project: {formula:Np,spaceGroup:Im-3m,id:mp-10207} |
| RD_171228709516_000 | computation | Reference Data From Materials Project: {formula:Sr2MgWO6,spaceGroup:I4/m,id:mp-19420} |
| RD_171228956220_000 | computation | OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_171262116832_000 | computation | Reference Data From Materials Project: {formula:NbAlCo2,spaceGroup:Fm-3m,id:mp-5149} |
| RD_171266722843_000 | computation | Reference Data From Materials Project: {formula:VSb(PO4)2,spaceGroup:P2_1/m,id:mp-774151} |
| RD_171275782312_000 | computation | Reference Data From Materials Project: {formula:W2Se17Cl12,spaceGroup:P-1,id:mp-541510} |
| RD_171297264141_000 | computation | Reference Data From Materials Project: {formula:LiU4P3O20,spaceGroup:P2_1/c,id:mp-555232} |
| RD_171299214521_000 | computation | Reference Data From Materials Project: {formula:La3AlN,spaceGroup:Pm-3m,id:mp-4505} |
| RD_171299616065_000 | computation | Reference Data From Materials Project: {formula:KTh6F25,spaceGroup:R-3m,id:mp-27185} |
| RD_171301244065_000 | computation | Se in AFLOW crystal prototype A_hP3_152_a (gammaSe). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_171305386622_000 | computation | Reference Data From Materials Project: {formula:CoH12(BrO7)2,spaceGroup:P-3m1,id:mp-643575} |
| RD_171310544994_000 | computation | Reference Data From Materials Project: {formula:PrNiB4,spaceGroup:I4/mmm,id:mp-861608} |
| RD_171328063647_000 | computation | Reference Data From Materials Project: {formula:Li2MnV5O12,spaceGroup:C2,id:mp-776140} |
| RD_171375235757_000 | computation | Reference Data From Materials Project: {formula:BeAgPO4,spaceGroup:P2_1/c,id:mp-15919} |
| RD_171383307497_000 | computation | Reference Data From Materials Project: {formula:MgNb2O6,spaceGroup:Pnab,id:mp-17953} |
| RD_171404659565_000 | computation | Reference Data From Materials Project: {formula:LiH6NO6,spaceGroup:Cmcm,id:mp-23906} |
| RD_171422473311_000 | computation | Reference Data From Materials Project: {formula:Mn5(SiO4)3,spaceGroup:Ia-3d,id:mp-19675} |
| RD_171449453492_000 | computation | Reference Data From Materials Project: {formula:ZrHg3(SeCl3)2,spaceGroup:P2_1/c,id:mp-570520} |
| RD_171452075841_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3Co3(CuO8)2,spaceGroup:Cm,id:mp-777062} |
| RD_171459936622_000 | computation | Reference Data From Materials Project: {formula:Si,spaceGroup:Fmmm,id:mp-109} |
| RD_171469758134_000 | computation | Reference Data From Materials Project: {formula:UO2,spaceGroup:Fm-3m,id:mp-1597} |
| RD_171484722091_000 | computation | Reference Data From Materials Project: {formula:MoSe2,spaceGroup:R3m,id:mp-7581} |
| RD_171489451962_000 | computation | Reference Data From Materials Project: {formula:YS,spaceGroup:I4/mmm,id:mp-22562} |
| RD_171520841027_000 | computation | Reference Data From Materials Project: {formula:Li5NCl2,spaceGroup:R-3m,id:mp-29151} |
| RD_171537694559_000 | computation | CPt 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_171556648858_000 | computation | Reference Data From Materials Project: {formula:K2NaV5H10O19,spaceGroup:P-1,id:mp-604440} |
| RD_171588277177_000 | computation | Reference Data From Materials Project: {formula:SrPd5,spaceGroup:P6/mmm,id:mp-1260} |
| RD_171598190470_000 | computation | Reference Data From Materials Project: {formula:SnGeO3,spaceGroup:P2/c,id:mp-769144} |
| RD_171601758895_000 | computation | Reference Data From Materials Project: {formula:Nb5Si3,spaceGroup:P6_3/mcm,id:mp-567871} |
| RD_171602706695_000 | computation | Reference Data From Materials Project: {formula:Rb2Bi4O7,spaceGroup:C2/c,id:mp-556735} |
| RD_171617067039_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_171629757132_000 | computation | Reference Data From Materials Project: {formula:DyMn2,spaceGroup:Fd-3m,id:mp-2483} |
| RD_171663551915_000 | computation | ClK in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_171679298906_000 | computation | Reference Data From Materials Project: {formula:Na3NiPCO7,spaceGroup:P2_1/m,id:mp-770968} |
| RD_171686835517_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)5,spaceGroup:Pc,id:mp-705019} |
| RD_171706740861_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_171707477057_000 | computation | Reference Data From Materials Project: {formula:PuH3,spaceGroup:P6_3/mmc,id:mp-23679} |
| RD_171707909385_000 | computation | Reference Data From Materials Project: {formula:Li3BiO3,spaceGroup:P2_13,id:mp-753795} |
| RD_171745306092_000 | computation | Reference Data From Materials Project: {formula:NiPO4,spaceGroup:Cmcm,id:mp-25604} |
| RD_171761825233_000 | computation | Reference Data From Materials Project: {formula:Sc3In,spaceGroup:P6_3/mmc,id:mp-19713} |
| RD_171768876149_000 | computation | Reference Data From Materials Project: {formula:Li2CeAs2,spaceGroup:P-3m1,id:mp-8152} |
| RD_171773880580_000 | computation | Reference Data From Materials Project: {formula:Nb2Co3Si,spaceGroup:P6_3/mmc,id:mp-10366} |
| RD_171787666958_000 | computation | Reference Data From Materials Project: {formula:LiCuPO4,spaceGroup:Pc,id:mp-758430} |
| RD_171791411288_000 | computation | Reference Data From Materials Project: {formula:Li3V2(O2F)2,spaceGroup:P-1,id:mp-765943} |
| RD_171801958443_000 | computation | Reference Data From Materials Project: {formula:Mg4As6Ir7,spaceGroup:Im-3m,id:mp-16544} |
| RD_171820518448_000 | computation | Reference Data From Materials Project: {formula:KNiH9(CO5)2,spaceGroup:P-1,id:mp-743854} |
| RD_171822850742_000 | computation | Reference Data From Materials Project: {formula:Yb2In13Pd6,spaceGroup:C2/m,id:mp-570322} |
| RD_171824371819_000 | computation | Reference Data From Materials Project: {formula:Li8Co(O2F)2,spaceGroup:P-1,id:mp-764104} |