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_309391608024_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:Fd-3m,id:mp-25622} |
| RD_309408866470_000 | computation | Reference Data From Materials Project: {formula:Li3VFeP2(HO5)2,spaceGroup:P1,id:mp-765312} |
| RD_309426726048_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_309427036635_000 | computation | Reference Data From Materials Project: {formula:BaH6Cl2O11,spaceGroup:P6_3/m,id:mp-23944} |
| RD_309431880480_000 | computation | Reference Data From Materials Project: {formula:Na10Zn4O9,spaceGroup:C2,id:mp-36165} |
| RD_309434418130_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_309440241284_000 | computation | Reference Data From Materials Project: {formula:Tl,spaceGroup:P6_3/mmc,id:mp-82} |
| RD_309453887671_000 | computation | Reference Data From Materials Project: {formula:Cd(AuF6)2,spaceGroup:C2/c,id:mp-557715} |
| RD_309455032731_000 | computation | Reference Data From Materials Project: {formula:AcInAu2,spaceGroup:Fm-3m,id:mp-862860} |
| RD_309461702572_000 | computation | Reference Data From Materials Project: {formula:Li3CrFe3O8,spaceGroup:R-3m,id:mp-771210} |
| RD_309465223706_000 | computation | Reference Data From Materials Project: {formula:Hf2TcRu,spaceGroup:Fm-3m,id:mp-867327} |
| RD_309466164891_000 | computation | Reference Data From Materials Project: {formula:Ba(Mo3O5)2,spaceGroup:P1,id:mp-624196} |
| RD_309476717623_000 | computation | Reference Data From Materials Project: {formula:Tl2HPtC5N5O,spaceGroup:P2_1/c,id:mp-601902} |
| RD_309489329929_000 | computation | OV in AFLOW crystal prototype A2B_tI24_87_2h_h. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_309510595486_000 | computation | Reference Data From Materials Project: {formula:H11O8,spaceGroup:P1,id:mp-32854} |
| RD_309516064018_000 | computation | Reference Data From Materials Project: {formula:Mn3Ga4P6(H2O5)6,spaceGroup:P2_1/c,id:mp-762167} |
| RD_309557048855_000 | computation | Reference Data From Materials Project: {formula:K4N2O5,spaceGroup:Ccce,id:mp-752863} |
| RD_309566662310_000 | computation | Reference Data From Materials Project: {formula:Li8Mn3Fe5(BO3)8,spaceGroup:P1,id:mp-778626} |
| RD_309605007331_000 | computation | Reference Data From Materials Project: {formula:UWC2,spaceGroup:Pmnb,id:mp-652608} |
| RD_309608546173_000 | computation | Reference Data From Materials Project: {formula:SmY15O24,spaceGroup:C2,id:mp-757791} |
| RD_309611795937_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:Cc,id:mp-865197} |
| RD_309612280623_000 | computation | Reference Data From Materials Project: {formula:TiF4,spaceGroup:Pmcn,id:mp-28974} |
| RD_309620374914_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)3,spaceGroup:C2/c,id:mp-566761} |
| RD_309638538257_000 | computation | Reference Data From Materials Project: {formula:Rb2Be2O3,spaceGroup:P2_1/c,id:mp-755999} |
| RD_309675615422_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:R-3c,id:mp-779073} |
| RD_309679617034_000 | computation | Reference Data From Materials Project: {formula:PrBC,spaceGroup:P2_12_12_1,id:mp-570767} |
| RD_309691964882_000 | computation | Reference Data From Materials Project: {formula:Be2IrPt,spaceGroup:Fm-3m,id:mp-867280} |
| RD_309693454910_000 | computation | Reference Data From Materials Project: {formula:HoP5,spaceGroup:P2_1/m,id:mp-9851} |
| RD_309707095559_000 | computation | Reference Data From Materials Project: {formula:TlHg3Sb2Br3,spaceGroup:Pcmb,id:mp-571582} |
| RD_309719574103_000 | computation | Reference Data From Materials Project: {formula:Li3FeO4,spaceGroup:I4/mmm,id:mp-779985} |
| RD_309728219251_000 | computation | Reference Data From Materials Project: {formula:Li3In,spaceGroup:Fm-3m,id:mp-867226} |
| RD_309764232649_000 | computation | CuMg 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_309770113801_000 | computation | Reference Data From Materials Project: {formula:ScAlAu2,spaceGroup:Fm-3m,id:mp-10873} |
| RD_309775412834_000 | computation | Reference Data From Materials Project: {formula:LiCoPO4,spaceGroup:P6_1,id:mp-762014} |
| RD_309783714044_000 | computation | Reference Data From Materials Project: {formula:Pr2AgIr,spaceGroup:Fm-3m,id:mp-861497} |
| RD_309785824669_000 | computation | Reference Data From Materials Project: {formula:SmAsS,spaceGroup:Pmcn,id:mp-557569} |
| RD_309794198006_000 | computation | Reference Data From Materials Project: {formula:Cu3Sn4PbO12,spaceGroup:Im3,id:mp-645435} |
| RD_309798479203_000 | computation | Reference Data From Materials Project: {formula:Ti2TcNi,spaceGroup:Fm-3m,id:mp-865878} |
| RD_309803147324_000 | computation | Reference Data From Materials Project: {formula:Li2MnPO4F,spaceGroup:Pnma,id:mp-776063} |
| RD_309836193940_000 | computation | Reference Data From Materials Project: {formula:Li2Si2Ni2O7,spaceGroup:C2cm,id:mp-767331} |
| RD_309870380366_000 | computation | Nd 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_309873533467_000 | computation | Reference Data From Materials Project: {formula:NaTa3N5,spaceGroup:Cmcm,id:mp-29156} |
| RD_309881293413_000 | computation | Reference Data From Materials Project: {formula:Li4Y3FeO8,spaceGroup:C222,id:mp-771998} |
| RD_309900262671_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_309914262640_000 | computation | Reference Data From Materials Project: {formula:Li3V4(OF3)3,spaceGroup:P1,id:mp-777145} |
| RD_309919770712_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CoO8,spaceGroup:P2_13,id:mp-768110} |
| RD_309921481504_000 | computation | Reference Data From Materials Project: {formula:K3P,spaceGroup:P6_3/mmc,id:mp-7897} |
| RD_309943930264_000 | computation | Reference Data From Materials Project: {formula:Cs2SiP2,spaceGroup:Imcb,id:mp-8932} |
| RD_309960091056_000 | computation | Reference Data From Materials Project: {formula:H7NO6,spaceGroup:P2_12_12_1,id:mp-504422} |
| RD_309960449848_000 | computation | Reference Data From Materials Project: {formula:EuSrO2,spaceGroup:R-3m,id:mp-755714} |
| RD_309973536935_000 | computation | Reference Data From Materials Project: {formula:Tb2CoGe2,spaceGroup:C2/m,id:mp-22629} |
| RD_309989543770_000 | computation | Reference Data From Materials Project: {formula:LiEr(PO3)4,spaceGroup:C2/c,id:mp-555303} |
| RD_310014516617_000 | computation | Reference Data From Materials Project: {formula:NbInNi,spaceGroup:F-43m,id:mp-961731} |
| RD_310018900023_000 | computation | Reference Data From Materials Project: {formula:Be(HO)2,spaceGroup:P2_12_12_1,id:mp-625823} |
| RD_310021611457_000 | computation | Reference Data From Materials Project: {formula:Li2VCrO4,spaceGroup:C2/m,id:mp-776136} |
| RD_310021778829_000 | computation | Reference Data From Materials Project: {formula:CsU2H3(C2O7)2,spaceGroup:P2_1/m,id:mp-605374} |
| RD_310025100011_000 | computation | Reference Data From Materials Project: {formula:LiPdAu2,spaceGroup:Fm-3m,id:mp-861930} |
| RD_310035966686_000 | computation | CsNa in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_310042460554_000 | computation | Reference Data From Materials Project: {formula:Ta4AlC3,spaceGroup:P6_3/mmc,id:mp-3802} |
| RD_310045848801_000 | computation | Reference Data From Materials Project: {formula:H3NO,spaceGroup:P1,id:mp-626543} |
| RD_310065709724_000 | computation | Reference Data From Materials Project: {formula:V3CoSn2(PO4)6,spaceGroup:R3,id:mp-775609} |
| RD_310080007579_000 | computation | Reference Data From Materials Project: {formula:Sr2GdReO6,spaceGroup:Fm-3m,id:mp-13936} |
| RD_310116284007_000 | computation | Reference Data From Materials Project: {formula:Si2Cl2O3,spaceGroup:R-3,id:mp-28959} |
| RD_310116576589_000 | computation | Reference Data From Materials Project: {formula:LiFeSiO4,spaceGroup:P2_1/c,id:mp-762862} |
| RD_310122493219_000 | computation | Reference Data From Materials Project: {formula:Ba3Fe2Br2O5,spaceGroup:I2_13,id:mp-565905} |
| RD_310189892061_000 | computation | Reference Data From Materials Project: {formula:Li3Cu3(PO4)2,spaceGroup:P1,id:mp-755447} |
| RD_310192390062_000 | computation | Reference Data From Materials Project: {formula:Ta4GaSe8,spaceGroup:F-43m,id:mp-3663} |
| RD_310202292276_000 | computation | Reference Data From Materials Project: {formula:BaV2H2(Se2O7)2,spaceGroup:P2_1/c,id:mp-735536} |
| RD_310221586508_000 | computation | Reference Data From Materials Project: {formula:Li23(MnAs)20,spaceGroup:P4mm,id:mp-531949} |
| RD_310234085952_000 | computation | Reference Data From Materials Project: {formula:KIO3,spaceGroup:Pm-3m,id:mp-558843} |
| RD_310238068112_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2C2O7,spaceGroup:P2_1/c,id:mp-765116} |
| RD_310240882750_000 | computation | OTi in AFLOW crystal prototype AB3_hP16_163_ac_i (metal-oxide; O1Ti3, ICSD #20041). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_310253813381_000 | computation | Reference Data From Materials Project: {formula:LiMn2(BO3)2,spaceGroup:P1,id:mp-849341} |
| RD_310264621352_000 | computation | FeV 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_310266843599_000 | computation | Reference Data From Materials Project: {formula:USe2,spaceGroup:Pmnb,id:mp-20077} |
| RD_310287417847_000 | computation | Reference Data From Materials Project: {formula:LiErGe,spaceGroup:P-62m,id:mp-13474} |
| RD_310290711508_000 | computation | Reference Data From Materials Project: {formula:SbH3OF6,spaceGroup:I2_13,id:mp-643579} |
| RD_310292778369_000 | computation | Reference Data From Materials Project: {formula:HoScO3,spaceGroup:Pbnm,id:mp-31121} |
| RD_310294287032_000 | computation | Reference Data From Materials Project: {formula:Li3Co2(SiO4)2,spaceGroup:P2_1,id:mp-779186} |
| RD_310303807425_000 | computation | Reference Data From Materials Project: {formula:EuCsF3,spaceGroup:Pm-3m,id:mp-8396} |
| RD_310344198906_000 | computation | Reference Data From Materials Project: {formula:LaReB,spaceGroup:F-43m,id:mp-631508} |
| RD_310349140524_000 | computation | Reference Data From Materials Project: {formula:PrMg2Ag,spaceGroup:Fm-3m,id:mp-11234} |
| RD_310367903183_000 | computation | Reference Data From Materials Project: {formula:HClO4,spaceGroup:Pca2_1,id:mp-706301} |
| RD_310386293521_000 | computation | Reference Data From Materials Project: {formula:Ti2Nb(PO4)3,spaceGroup:R-3c,id:mp-777181} |
| RD_310389188786_000 | computation | Reference Data From Materials Project: {formula:CrSi,spaceGroup:P2_13,id:mp-7576} |
| RD_310411411749_000 | computation | BrK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_310423856331_000 | computation | Reference Data From Materials Project: {formula:Ba3(YI6)2,spaceGroup:P4/mbm,id:mp-768611} |
| RD_310429083792_000 | computation | Reference Data From Materials Project: {formula:Li2CrSiO4,spaceGroup:P2_1/c,id:mp-761657} |
| RD_310433421401_000 | computation | Reference Data From Materials Project: {formula:LiCrPO4,spaceGroup:P2_1/c,id:mp-585424} |
| RD_310452062309_000 | computation | Reference Data From Materials Project: {formula:Ca4Mn4O11,spaceGroup:P2_1,id:mp-698549} |
| RD_310459080451_000 | computation | Reference Data From Materials Project: {formula:Li6Co(SiO4)2,spaceGroup:P-1,id:mp-764961} |
| RD_310462128701_000 | computation | Reference Data From Materials Project: {formula:LiTiCrSO8,spaceGroup:P1,id:mp-767801} |
| RD_310470867432_000 | computation | Reference Data From Materials Project: {formula:Ca3Zn,spaceGroup:Cmcm,id:mp-30485} |
| RD_310490548835_000 | computation | Reference Data From Materials Project: {formula:Be2C,spaceGroup:Fm-3m,id:mp-1569} |
| RD_310509357663_000 | computation | Reference Data From Materials Project: {formula:LiVFe(P2O7)2,spaceGroup:P1,id:mp-765110} |
| RD_310525789947_000 | computation | Reference Data From Materials Project: {formula:Hf11Ga10,spaceGroup:I4/mmm,id:mp-30703} |
| RD_310546015694_000 | computation | Reference Data From Materials Project: {formula:LiCo15O16,spaceGroup:P-1,id:mp-766743} |
| RD_310563303539_000 | computation | Reference Data From Materials Project: {formula:ScSnPd2,spaceGroup:Fm-3m,id:mp-4897} |
| RD_310565103267_000 | computation | Reference Data From Materials Project: {formula:LiH3CO3,spaceGroup:P2_1cn,id:mp-556503} |
| RD_310565875987_000 | computation | Static VASP pseudpotential GGA-PBE DFT calculation of the potential energy and atomic forces acting on a randomly perturbed 64-atom simple hexagonal unit cell of silicon atoms (this should correspond to the unrelaxed configuration used in KIM Tests TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_530947949518_000 and TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_530947949518_001). A plane-wave basis with an energy cutoff of 250 eV was used. A 5 x 5 x 5 gamma-centered Monkhorst-Pack k-point mesh was used (generating a total of 63 irredundant k-points). |
| RD_310566553294_000 | computation | Reference Data From Materials Project: {formula:Sr2U4O11,spaceGroup:Cm,id:mp-760440} |
| RD_310583937374_000 | computation | Reference Data From Materials Project: {formula:Li3FeF6,spaceGroup:P-31m,id:mp-776784} |
| RD_310613800914_000 | computation | Reference Data From Materials Project: {formula:La2Br5,spaceGroup:P2_1/m,id:mp-28571} |
| RD_310615284917_000 | computation | Reference Data From Materials Project: {formula:Zn(Bi3O5)4,spaceGroup:I23,id:mp-28402} |
| RD_310629463841_000 | computation | Reference Data From Materials Project: {formula:Li6VF8,spaceGroup:Fm-3m,id:mp-765804} |
| RD_310655427055_000 | computation | Reference Data From Materials Project: {formula:TlIn5S7,spaceGroup:P2_1/m,id:mp-562480} |
| RD_310666698666_000 | computation | Reference Data From Materials Project: {formula:Zr(Ni2P)2,spaceGroup:P4_2/mnm,id:mp-505598} |
| RD_310686789046_000 | computation | Reference Data From Materials Project: {formula:Li3Sb,spaceGroup:P6_3/mmc,id:mp-7955} |
| RD_310691303367_000 | computation | Reference Data From Materials Project: {formula:Ba9Nb2CN10O,spaceGroup:P-1,id:mp-560022} |
| RD_310697779329_000 | computation | Reference Data From Materials Project: {formula:Be3Fe4Si3SO12,spaceGroup:P-43n,id:mp-19309} |
| RD_310708315151_000 | computation | Reference Data From Materials Project: {formula:Li3CuS2,spaceGroup:I4_132,id:mp-753714} |
| RD_310717713243_000 | computation | Reference Data From Materials Project: {formula:Rb2Ti(Si2O5)3,spaceGroup:Cc,id:mp-18582} |
| RD_310719718661_000 | computation | Reference Data From Materials Project: {formula:Sc2RuRh,spaceGroup:Fm-3m,id:mp-862372} |
| RD_310723396372_000 | computation | Reference Data From Materials Project: {formula:GaH4NF4,spaceGroup:I4/mcm,id:mp-24091} |
| RD_310733679687_000 | computation | OV in AFLOW crystal prototype AB_cF8_225_a_b (Rock Salt). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_310735030835_000 | computation | Reference Data From Materials Project: {formula:Br3N,spaceGroup:Fm-3m,id:mp-36891} |
| RD_310777264384_000 | computation | Reference Data From Materials Project: {formula:In3Au10,spaceGroup:P6_3/m,id:mp-510099} |
| RD_310821114149_000 | computation | Reference Data From Materials Project: {formula:Mn3N2,spaceGroup:I4/mmm,id:mp-12857} |
| RD_310835418306_000 | computation | Reference Data From Materials Project: {formula:Li5V3(FeO5)2,spaceGroup:P-1,id:mp-776265} |
| RD_310875629138_000 | computation | Reference Data From Materials Project: {formula:Li4Ti3Fe2Cu3O16,spaceGroup:Cm,id:mp-778758} |
| RD_310899333788_000 | computation | Reference Data From Materials Project: {formula:TmCdAu2,spaceGroup:Fm-3m,id:mp-865887} |
| RD_310901314269_000 | computation | Reference Data From Materials Project: {formula:Al9Fe2Si4HO24,spaceGroup:C2/m,id:mp-744386} |
| RD_310911343767_000 | computation | Reference Data From Materials Project: {formula:RbMnSe2,spaceGroup:I-4m2,id:mp-29744} |
| RD_310911586344_000 | computation | INa 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_310924062852_000 | computation | Reference Data From Materials Project: {formula:CaCdPd2,spaceGroup:Fm-3m,id:mp-866279} |
| RD_310926036237_000 | computation | Reference Data From Materials Project: {formula:SnH58C16S4(N11O9)2,spaceGroup:P-1,id:mp-558106} |
| RD_310933216719_000 | computation | Reference Data From Materials Project: {formula:U(Al2Fe)4,spaceGroup:I4/mmm,id:mp-4606} |
| RD_310943524353_000 | computation | Reference Data From Materials Project: {formula:K2TeOF4,spaceGroup:Ccmm,id:mp-11014} |
| RD_310955719856_000 | computation | Reference Data From Materials Project: {formula:LiFeP3H8O13,spaceGroup:P-1,id:mp-850255} |
| RD_310964478702_000 | computation | Reference Data From Materials Project: {formula:NbTe4,spaceGroup:P4/ncc,id:mp-650328} |
| RD_310973542979_000 | computation | Reference Data From Materials Project: {formula:Ba2CuHgO4,spaceGroup:P4/mmm,id:mp-6562} |
| RD_310994187294_000 | computation | Reference Data From Materials Project: {formula:Sr2CaI6,spaceGroup:P-4b2,id:mp-771570} |
| RD_311007601138_000 | computation | SZn 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_311011595118_000 | computation | Reference Data From Materials Project: {formula:PRuC4(OF)3,spaceGroup:P2_1/c,id:mp-667356} |
| RD_311013808738_000 | computation | Reference Data From Materials Project: {formula:LiV3Zn2O8,spaceGroup:R-3m,id:mp-768023} |
| RD_311026106238_000 | computation | Reference Data From Materials Project: {formula:CaNb2(P2O7)3,spaceGroup:C2/m,id:mp-555424} |
| RD_311032772771_000 | computation | Reference Data From Materials Project: {formula:Ta3(Se4Br3)2,spaceGroup:P-1,id:mp-29589} |
| RD_311041803621_000 | computation | Reference Data From Materials Project: {formula:U(CoGe)2,spaceGroup:I4/mmm,id:mp-20776} |
| RD_311047146132_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P-1,id:mp-555960} |
| RD_311048022537_000 | computation | Reference Data From Materials Project: {formula:CsMnF3,spaceGroup:P6_3/mmc,id:mp-558702} |
| RD_311071087783_000 | computation | Reference Data From Materials Project: {formula:Ti3Au,spaceGroup:Pm-3n,id:mp-1786} |
| RD_311072362265_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_210985104651_000 and ClusterEnergyAndForces_3atom_Si__TE_210985104651_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_311079123642_000 | computation | Reference Data From Materials Project: {formula:Fe2Sn,spaceGroup:P6_3/mmc,id:mp-510164} |
| RD_311081753979_000 | computation | Reference Data From Materials Project: {formula:Tl5SbO5,spaceGroup:Ccm2_1,id:mp-27220} |
| RD_311082462187_000 | computation | Reference Data From Materials Project: {formula:Rb4Zr3Se14,spaceGroup:C2/c,id:mp-542013} |
| RD_311086336385_000 | computation | Reference Data From Materials Project: {formula:FeOF,spaceGroup:P2/m,id:mp-763436} |
| RD_311115214270_000 | computation | Reference Data From Materials Project: {formula:Li2MnF6,spaceGroup:P-3,id:mp-777332} |
| RD_311132978247_000 | computation | Reference Data From Materials Project: {formula:Ni2P,spaceGroup:P-62m,id:mp-21167} |
| RD_311137460869_000 | computation | Reference Data From Materials Project: {formula:GeTe7As4,spaceGroup:P-3m1,id:mp-8645} |
| RD_311138041393_000 | computation | Reference Data From Materials Project: {formula:La2BiO5,spaceGroup:P1,id:mp-773100} |
| RD_311141098520_000 | computation | Reference Data From Materials Project: {formula:PrCdAu2,spaceGroup:Fm-3m,id:mp-867176} |
| RD_311152015486_000 | computation | Reference Data From Materials Project: {formula:Ba3Ti3O8,spaceGroup:C2/m,id:mp-33339} |
| RD_311184335250_000 | computation | Reference Data From Materials Project: {formula:Li2MgSi,spaceGroup:Fm-3m,id:mp-569174} |
| RD_311201267055_000 | computation | Reference Data From Materials Project: {formula:Nd3SiCuS7,spaceGroup:P6_3,id:mp-556975} |
| RD_311224677272_000 | computation | Reference Data From Materials Project: {formula:ErC2,spaceGroup:I4/mmm,id:mp-1579} |
| RD_311226671308_000 | computation | Reference Data From Materials Project: {formula:Rb3Ce2(NO3)9,spaceGroup:P4_132,id:mp-667353} |
| RD_311252839382_000 | computation | Reference Data From Materials Project: {formula:Li3(FeS2)2,spaceGroup:C2/c,id:mp-753818} |
| RD_311257249226_000 | computation | Reference Data From Materials Project: {formula:Cs2LiCo(CN)6,spaceGroup:Fm-3m,id:mp-6884} |
| RD_311295802116_000 | computation | Reference Data From Materials Project: {formula:USbAs,spaceGroup:P4/nmm,id:mp-20803} |
| RD_311304127011_000 | computation | Reference Data From Materials Project: {formula:Ca3In2(SiO4)3,spaceGroup:Ia-3d,id:mp-14052} |
| RD_311322736290_000 | computation | Reference Data From Materials Project: {formula:CePO4,spaceGroup:P6_222,id:mp-8382} |
| RD_311329135939_000 | computation | Reference Data From Materials Project: {formula:Dy(CrS2)3,spaceGroup:Pbn2_1,id:mp-532220} |
| RD_311329896773_000 | computation | Reference Data From Materials Project: {formula:Li2MnVP2(O4F)2,spaceGroup:P1,id:mp-777226} |
| RD_311338594252_000 | computation | Reference Data From Materials Project: {formula:Zr11VO24,spaceGroup:Pmm2,id:mp-767805} |
| RD_311348482326_000 | computation | Reference Data From Materials Project: {formula:Li3Fe(PO4)2,spaceGroup:P1,id:mp-762622} |
| RD_311353380603_000 | computation | Reference Data From Materials Project: {formula:LiScAs2O7,spaceGroup:C2,id:mp-552663} |
| RD_311361160524_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P2_1,id:mp-763267} |
| RD_311367470078_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_311395698087_000 | computation | Reference Data From Materials Project: {formula:CuBr,spaceGroup:P6_3/mmc,id:mp-23227} |
| RD_311402774373_000 | computation | Reference Data From Materials Project: {formula:RbHgC3(SN)3,spaceGroup:P2_1/m,id:mp-669543} |
| RD_311427243039_000 | computation | Reference Data From Materials Project: {formula:Ti2RePd,spaceGroup:Fm-3m,id:mp-865538} |
| RD_311431439152_000 | computation | Reference Data From Materials Project: {formula:KNiF3,spaceGroup:Pm-3m,id:mp-560976} |
| RD_311442406751_000 | computation | Reference Data From Materials Project: {formula:ReH22C4S4N8Cl8O3,spaceGroup:Ccmm,id:mp-707926} |
| RD_311449985646_000 | computation | Reference Data From Materials Project: {formula:LiV(CO3)2,spaceGroup:P2_1,id:mp-763567} |
| RD_311454589732_000 | computation | Reference Data From Materials Project: {formula:BaBiO3,spaceGroup:P1,id:mp-644369} |
| RD_311458360213_000 | computation | Reference Data From Materials Project: {formula:Zn(InS2)2,spaceGroup:P-3m1,id:mp-21409} |
| RD_311466402860_000 | computation | Reference Data From Materials Project: {formula:Li5FeOF5,spaceGroup:Cc,id:mp-777907} |
| RD_311468484516_000 | computation | Reference Data From Materials Project: {formula:Rb2SnO3,spaceGroup:Cmce,id:mp-755448} |
| RD_311475990398_000 | computation | Reference Data From Materials Project: {formula:PCl3O,spaceGroup:Pna2_1,id:mp-753611} |
| RD_311480388786_000 | computation | Reference Data From Materials Project: {formula:La3Pt3O11,spaceGroup:Pn3,id:mp-768523} |
| RD_311482989646_000 | computation | Reference Data From Materials Project: {formula:Ba2MgSi2O7,spaceGroup:P-42_1m,id:mp-9338} |
| RD_311487437737_000 | computation | Reference Data From Materials Project: {formula:Pu13Zn58,spaceGroup:P6_3/mmc,id:mp-581595} |
| RD_311502657398_000 | computation | LaO in AFLOW crystal prototype A2B3_hP5_164_d_ad (La2O3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_311505196701_000 | computation | Reference Data From Materials Project: {formula:Li3Cr(CoO3)2,spaceGroup:C2/m,id:mp-761831} |
| RD_311508201788_000 | computation | OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_311511933858_000 | computation | Reference Data From Materials Project: {formula:P4S5,spaceGroup:P2_1/m,id:mp-7260} |
| RD_311512022438_000 | computation | Reference Data From Materials Project: {formula:KNpN3O11,spaceGroup:R-3c,id:mp-16866} |
| RD_311514311435_000 | computation | Reference Data From Materials Project: {formula:Ta2CuO6,spaceGroup:Pmmm,id:mp-530850} |
| RD_311516625769_000 | computation | Ru 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_311517880504_000 | computation | Reference Data From Materials Project: {formula:NiHg4,spaceGroup:Im-3m,id:mp-570835} |
| RD_311536246720_000 | computation | Reference Data From Materials Project: {formula:TbAgSn,spaceGroup:P6_3mc,id:mp-31422} |
| RD_311542374267_000 | computation | Reference Data From Materials Project: {formula:MgIr,spaceGroup:Cmce,id:mp-683946} |
| RD_311545714381_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_311556607834_000 | computation | Reference Data From Materials Project: {formula:Hg4As2Br3,spaceGroup:Pa3,id:mp-29078} |
| RD_311565901847_000 | computation | Reference Data From Materials Project: {formula:BaCeN2,spaceGroup:P6_3/mmc,id:mp-4887} |
| RD_311581304316_000 | computation | Reference Data From Materials Project: {formula:ZnH3CNO3,spaceGroup:Pn2_1a,id:mp-722315} |
| RD_311585328853_000 | computation | Reference Data From Materials Project: {formula:SrCaSi,spaceGroup:F-43m,id:mp-962057} |
| RD_311603325878_000 | computation | Reference Data From Materials Project: {formula:Nd5(FeB)18,spaceGroup:Pccn,id:mp-650968} |
| RD_311609432734_000 | computation | Reference Data From Materials Project: {formula:Ca3Y9Al18CrSiO48,spaceGroup:P1,id:mp-744910} |
| RD_311617774845_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_311624070302_000 | computation | Reference Data From Materials Project: {formula:Hf2Bi2O7,spaceGroup:C2,id:mp-35799} |
| RD_311627483654_000 | computation | Reference Data From Materials Project: {formula:KV2H2C8N2(OF)5,spaceGroup:Pnma,id:mp-743936} |
| RD_311635308935_000 | computation | Reference Data From Materials Project: {formula:VHO3,spaceGroup:P2_1,id:mp-625295} |
| RD_311636963264_000 | computation | Reference Data From Materials Project: {formula:Na5LiMn2P2(CO7)2,spaceGroup:P1,id:mp-773701} |
| RD_311641835953_000 | computation | Reference Data From Materials Project: {formula:Ni(IO3)2,spaceGroup:Pbcn,id:mp-772376} |
| RD_311652483147_000 | computation | Reference Data From Materials Project: {formula:Nb3Sn,spaceGroup:Pm-3n,id:mp-1326} |
| RD_311657760280_000 | computation | Reference Data From Materials Project: {formula:LiAcTe2,spaceGroup:Fm-3m,id:mp-864755} |
| RD_311688438411_000 | computation | Reference Data From Materials Project: {formula:CuH16C4(N5O)2,spaceGroup:Pbca,id:mp-759393} |
| RD_311693380508_000 | computation | Reference Data From Materials Project: {formula:MgCr7(SO4)12,spaceGroup:P1,id:mp-777486} |
| RD_311705522397_000 | computation | Reference Data From Materials Project: {formula:K2Y4Cu4Se9,spaceGroup:C2/m,id:mp-867371} |
| RD_311734001821_000 | computation | Reference Data From Materials Project: {formula:TiBr4,spaceGroup:P2_1/c,id:mp-27634} |
| RD_311746579813_000 | computation | Reference Data From Materials Project: {formula:Sr9La5Br33,spaceGroup:P-1,id:mp-851109} |
| RD_311748017695_000 | computation | Reference Data From Materials Project: {formula:Ba14Na14CaN6,spaceGroup:Fm-3m,id:mp-6645} |
| RD_311781322782_000 | computation | Reference Data From Materials Project: {formula:LiPrHg2,spaceGroup:Fm-3m,id:mp-865738} |
| RD_311782805859_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_592655691127_000 and TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_592655691127_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_311785811720_000 | computation | Reference Data From Materials Project: {formula:V3As,spaceGroup:Pm-3n,id:mp-292} |
| RD_311795459433_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:P4_332,id:mp-774361} |
| RD_311798708121_000 | computation | Reference Data From Materials Project: {formula:Rb4Ta2S11,spaceGroup:Pbc2_1,id:mp-14577} |
| RD_311806090176_000 | computation | SiTi in AFLOW crystal prototype A2B_oC12_63_2c_c (ZrSi2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_311812785066_000 | computation | Reference Data From Materials Project: {formula:Lu2Si2O7,spaceGroup:P4_12_12,id:mp-18385} |
| RD_311817947722_000 | computation | Reference Data From Materials Project: {formula:NaZnAs,spaceGroup:P4/nmm,id:mp-13097} |
| RD_311824569886_000 | computation | Reference Data From Materials Project: {formula:Sm4Ag2Se7,spaceGroup:Pc,id:mp-675430} |
| RD_311841580237_000 | computation | Reference Data From Materials Project: {formula:Ge3Bi2O9,spaceGroup:P6_3/m,id:mp-29218} |
| RD_311851946885_000 | computation | Reference Data From Materials Project: {formula:Li8Mn5Fe3(BO3)8,spaceGroup:P1,id:mp-779395} |
| RD_311858256711_000 | computation | Reference Data From Materials Project: {formula:EuRbO2,spaceGroup:R-3m,id:mp-20277} |
| RD_311861539769_000 | computation | Reference Data From Materials Project: {formula:Sc3InB,spaceGroup:Pm-3m,id:mp-19726} |
| RD_311878232281_000 | computation | Reference Data From Materials Project: {formula:LiCrSi3O8,spaceGroup:P-1,id:mp-765827} |
| RD_311887436643_000 | computation | Reference Data From Materials Project: {formula:LiZn2Pd,spaceGroup:Fm-3m,id:mp-867250} |
| RD_311890439649_000 | computation | Reference Data From Materials Project: {formula:CaSn3,spaceGroup:Pm-3m,id:mp-11290} |
| RD_311900128342_000 | computation | Reference Data From Materials Project: {formula:NaCr6O11,spaceGroup:P6_3mc,id:mp-780132} |
| RD_311934466449_000 | computation | HZr in AFLOW crystal prototype A2B_tI6_139_d_a (ThH2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_311961730170_000 | computation | Reference Data From Materials Project: {formula:VB2,spaceGroup:P6/mmm,id:mp-1491} |
| RD_311968379724_000 | computation | Reference Data From Materials Project: {formula:BeF2,spaceGroup:P6_222,id:mp-558118} |
| RD_311969959747_000 | computation | AlPt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_311988059249_000 | computation | Reference Data From Materials Project: {formula:LaTe,spaceGroup:Fm-3m,id:mp-1560} |
| RD_311994675912_000 | computation | Reference Data From Materials Project: {formula:Na2ErMoPO8,spaceGroup:Ibca,id:mp-567364} |
| RD_312022740617_000 | computation | Reference Data From Materials Project: {formula:Rb2NaBiF6,spaceGroup:Fm-3m,id:mp-560037} |
| RD_312048289312_000 | computation | Reference Data From Materials Project: {formula:Si3N4,spaceGroup:Fd-3m,id:mp-2075} |
| RD_312056894597_000 | computation | CuTi 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_312085280381_000 | computation | Reference Data From Materials Project: {formula:Rb2PtCl6,spaceGroup:Fm-3m,id:mp-23350} |
| RD_312097358535_000 | computation | Reference Data From Materials Project: {formula:V2P4S13,spaceGroup:P-1,id:mp-620190} |
| RD_312097841327_000 | computation | Reference Data From Materials Project: {formula:V3P,spaceGroup:P4_2/n,id:mp-18350} |
| RD_312098283891_000 | computation | Reference Data From Materials Project: {formula:Rb6Co2O7,spaceGroup:P-3,id:mp-761364} |
| RD_312106724219_000 | computation | Reference Data From Materials Project: {formula:Zr3N2O3,spaceGroup:Cmcm,id:mp-755998} |
| RD_312110867913_000 | computation | Reference Data From Materials Project: {formula:KW5O13,spaceGroup:P1,id:mp-705784} |
| RD_312123056746_000 | computation | Reference Data From Materials Project: {formula:MgH12(BrO6)2,spaceGroup:Pa3,id:mp-24006} |
| RD_312153747542_000 | computation | Reference Data From Materials Project: {formula:TaFeO4,spaceGroup:I4_1md,id:mp-761390} |
| RD_312163383388_000 | computation | Reference Data From Materials Project: {formula:CsBO2,spaceGroup:R-3c,id:mp-561725} |
| RD_312170204562_000 | computation | Reference Data From Materials Project: {formula:Na2AlB(As2O7)2,spaceGroup:P2_1/c,id:mp-556195} |
| RD_312189514571_000 | computation | Reference Data From Materials Project: {formula:Tl2MoO4,spaceGroup:P-3m1,id:mp-565394} |
| RD_312209951812_000 | computation | Reference Data From Materials Project: {formula:LuPt3,spaceGroup:Pm-3m,id:mp-790} |
| RD_312217337025_000 | computation | Reference Data From Materials Project: {formula:Ag10Te4Br3,spaceGroup:Ccmm,id:mp-568392} |
| RD_312221801067_000 | computation | Reference Data From Materials Project: {formula:Mo2NCl8,spaceGroup:P2/c,id:mp-680309} |
| RD_312225067320_000 | computation | Reference Data From Materials Project: {formula:C,spaceGroup:R-3m,id:mp-169} |
| RD_312229281646_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3NiO8,spaceGroup:C2/m,id:mp-765722} |
| RD_312233271422_000 | computation | Reference Data From Materials Project: {formula:Ag8SnS6,spaceGroup:Pc2_1n,id:mp-15645} |
| RD_312248907878_000 | computation | Reference Data From Materials Project: {formula:ZrTe3,spaceGroup:P2_1/m,id:mp-2089} |
| RD_312250772180_000 | computation | Reference Data From Materials Project: {formula:Ho2Al3Si2,spaceGroup:C2/m,id:mp-3328} |
| RD_312259374717_000 | computation | Reference Data From Materials Project: {formula:FeRh,spaceGroup:Pm-3m,id:mp-1918} |
| RD_312263856586_000 | computation | Reference Data From Materials Project: {formula:V3OF11,spaceGroup:P1,id:mp-764053} |
| RD_312284323236_000 | computation | CuMg 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_312303058478_000 | computation | Reference Data From Materials Project: {formula:TbBaMn2O6,spaceGroup:Cmmm,id:mp-565720} |
| RD_312315734921_000 | computation | Reference Data From Materials Project: {formula:NbCu3(PO4)4,spaceGroup:Pm,id:mp-772046} |
| RD_312327906364_000 | computation | MgSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_312338422154_000 | computation | Reference Data From Materials Project: {formula:KNbO3,spaceGroup:Pm-3m,id:mp-935811} |
| RD_312345308619_000 | computation | Reference Data From Materials Project: {formula:Zn2Mo3O8,spaceGroup:P6_3mc,id:mp-19216} |
| RD_312345882098_000 | computation | Reference Data From Materials Project: {formula:AlPO4,spaceGroup:P6_3cm,id:mp-560815} |
| RD_312353336198_000 | computation | Reference Data From Materials Project: {formula:LiFe2(BO3)2,spaceGroup:P1,id:mp-764519} |
| RD_312355936026_000 | computation | Reference Data From Materials Project: {formula:Lu4Al2O9,spaceGroup:P2_1/c,id:mp-780420} |
| RD_312357351404_000 | computation | Reference Data From Materials Project: {formula:VP2Cl7O4,spaceGroup:P-1,id:mp-647553} |
| RD_312361508277_000 | computation | Reference Data From Materials Project: {formula:Yb2SrO4,spaceGroup:Pmnb,id:mp-20248} |
| RD_312377813014_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:P1,id:mp-772461} |
| RD_312388301645_000 | computation | Reference Data From Materials Project: {formula:Ba(HO)2,spaceGroup:P2_1/c,id:mp-627023} |
| RD_312400915515_000 | computation | Reference Data From Materials Project: {formula:Li3VCr3O8,spaceGroup:R-3m,id:mp-764983} |
| RD_312416233259_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_312452304402_000 | computation | Reference Data From Materials Project: {formula:Hg2Pt,spaceGroup:P4/mmm,id:mp-11470} |
| RD_312479110660_000 | computation | Reference Data From Materials Project: {formula:H3SNO3,spaceGroup:Pbca,id:mp-757595} |
| RD_312509960567_000 | computation | Reference Data From Materials Project: {formula:SbPt,spaceGroup:P6_3/mmc,id:mp-2845} |
| RD_312537409267_000 | computation | Reference Data From Materials Project: {formula:KClO4,spaceGroup:F-43m,id:mp-546633} |
| RD_312562739762_000 | computation | Reference Data From Materials Project: {formula:ThGaAu2,spaceGroup:Fm-3m,id:mp-862875} |
| RD_312585708629_000 | computation | Reference Data From Materials Project: {formula:AgPdF6,spaceGroup:P-1,id:mp-31215} |
| RD_312587576541_000 | computation | Reference Data From Materials Project: {formula:PrScO3,spaceGroup:Pbnm,id:mp-559756} |
| RD_312590040497_000 | computation | Reference Data From Materials Project: {formula:LiAlSiH2O5,spaceGroup:P2_1cn,id:mp-655057} |
| RD_312614904887_000 | computation | Reference Data From Materials Project: {formula:Ba(MgAs)2,spaceGroup:P-3m1,id:mp-8280} |
| RD_312638792823_000 | computation | Reference Data From Materials Project: {formula:TiHgO3,spaceGroup:R-3c,id:mp-7607} |
| RD_312658017210_000 | computation | Reference Data From Materials Project: {formula:Rb3As,spaceGroup:P6_3/mmc,id:mp-7898} |
| RD_312665760281_000 | computation | Reference Data From Materials Project: {formula:Li2CrCo3O8,spaceGroup:P6_3mc,id:mp-766712} |
| RD_312680338236_000 | computation | Reference Data From Materials Project: {formula:DyAl3,spaceGroup:P6_3/mmc,id:mp-569981} |
| RD_312681140256_000 | computation | Reference Data From Materials Project: {formula:VCoSb,spaceGroup:F-43m,id:mp-4076} |
| RD_312698838791_000 | computation | Reference Data From Materials Project: {formula:Na3Zr2Si2PO12,spaceGroup:P1,id:mp-686312} |
| RD_312706165737_000 | computation | Reference Data From Materials Project: {formula:Dy5Si3,spaceGroup:P6_3/mcm,id:mp-2836} |
| RD_312728488749_000 | computation | Reference Data From Materials Project: {formula:ScCo2,spaceGroup:Fd-3m,id:mp-253} |
| RD_312736251843_000 | computation | Reference Data From Materials Project: {formula:K3H3Pd,spaceGroup:P4_2/mnm,id:mp-707337} |
| RD_312751099142_000 | computation | Reference Data From Materials Project: {formula:Dy3Al5O12,spaceGroup:Ia-3d,id:mp-772195} |
| RD_312754085295_000 | computation | Reference Data From Materials Project: {formula:SbP6(WO8)3,spaceGroup:R3,id:mp-775007} |
| RD_312784612214_000 | computation | Reference Data From Materials Project: {formula:Li4V3P8O29,spaceGroup:Cc,id:mp-765018} |
| RD_312823672680_000 | computation | Reference Data From Materials Project: {formula:Mo2S3,spaceGroup:P2_1/m,id:mp-1627} |
| RD_312829849455_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_006828086453_000 and ClusterEnergyAndForces_5atom_Si__TE_006828086453_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_312866202912_000 | computation | Reference Data From Materials Project: {formula:YbHfRh2,spaceGroup:Fm-3m,id:mp-865759} |
| RD_312868078659_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_312906029440_000 | computation | Reference Data From Materials Project: {formula:Ni4(Bi4I)3,spaceGroup:Cmcm,id:mp-541751} |
| RD_312925076469_000 | computation | Reference Data From Materials Project: {formula:NbP,spaceGroup:I4_1/amd,id:mp-9830} |
| RD_312929089522_000 | computation | Reference Data From Materials Project: {formula:USiS,spaceGroup:P4/nmm,id:mp-754474} |
| RD_312937391190_000 | computation | Reference Data From Materials Project: {formula:CeIr5,spaceGroup:P6/mmm,id:mp-30507} |
| RD_312941883077_000 | computation | Reference Data From Materials Project: {formula:KCO2,spaceGroup:Pmcb,id:mp-560616} |
| RD_312957483133_000 | computation | Reference Data From Materials Project: {formula:Tb2InGe2,spaceGroup:P4/mbm,id:mp-569996} |
| RD_312962972385_000 | computation | Reference Data From Materials Project: {formula:NiH12C2(SN3)2,spaceGroup:C2/m,id:mp-23975} |
| RD_312963853476_000 | computation | Reference Data From Materials Project: {formula:Li8NbNi3(PO4)6,spaceGroup:R3,id:mp-765344} |
| RD_312979761190_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_812418025830_000 and ClusterEnergyAndForces_3atom_Si__TE_812418025830_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_312983365049_000 | computation | Reference Data From Materials Project: {formula:YMg,spaceGroup:Pm-3m,id:mp-615} |
| RD_312994105124_000 | computation | Reference Data From Materials Project: {formula:Rb3Er3(PS4)4,spaceGroup:P2_1/c,id:mp-583084} |
| RD_313017321675_000 | computation | Reference Data From Materials Project: {formula:YbIr,spaceGroup:Pm-3m,id:mp-568705} |
| RD_313028171121_000 | computation | Reference Data From Materials Project: {formula:LiCu3O4,spaceGroup:C2/c,id:mp-756188} |
| RD_313051112127_000 | computation | Reference Data From Materials Project: {formula:Tb2O3,spaceGroup:Ia3,id:mp-1056} |
| RD_313088937238_000 | computation | FeP in AFLOW crystal prototype AB2_oP6_58_a_g. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_313092319568_000 | computation | Reference Data From Materials Project: {formula:Sb3S2XeN(O2F9)2,spaceGroup:P2_1/c,id:mp-650524} |
| RD_313097841956_000 | computation | Reference Data From Materials Project: {formula:Li3MnF6,spaceGroup:P2_1/c,id:mp-776811} |
| RD_313110781976_000 | computation | Reference Data From Materials Project: {formula:P(CN)3,spaceGroup:I-42d,id:mp-622020} |
| RD_313138907918_000 | computation | Reference Data From Materials Project: {formula:ScAlAu2,spaceGroup:Fm-3m,id:mp-10873} |
| RD_313138977954_000 | computation | Reference Data From Materials Project: {formula:K2SnO2,spaceGroup:P-1,id:mp-752692} |
| RD_313155078077_000 | computation | Reference Data From Materials Project: {formula:Nd(NiP)2,spaceGroup:I4/mmm,id:mp-569974} |
| RD_313167827768_000 | computation | Reference Data From Materials Project: {formula:Li7Fe8(BO3)8,spaceGroup:P1,id:mp-850450} |
| RD_313170339018_000 | computation | Reference Data From Materials Project: {formula:BaTi14O28,spaceGroup:P-1,id:mp-773131} |
| RD_313192606094_000 | computation | Reference Data From Materials Project: {formula:Li2Cu3(CO3)3,spaceGroup:Pm,id:mp-758427} |
| RD_313196156917_000 | computation | Reference Data From Materials Project: {formula:P(HO)3,spaceGroup:P2_1nb,id:mp-28157} |
| RD_313217491244_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:P-1,id:mp-849376} |
| RD_313223367766_000 | computation | Reference Data From Materials Project: {formula:Li(FeO2)2,spaceGroup:Fd-3m,id:mp-25516} |
| RD_313239015710_000 | computation | Reference Data From Materials Project: {formula:MnV5O12,spaceGroup:C2,id:mp-776190} |
| RD_313259624886_000 | computation | Reference Data From Materials Project: {formula:Li32Mn3Cr13O48,spaceGroup:P1,id:mp-779375} |
| RD_313259691857_000 | computation | Reference Data From Materials Project: {formula:Na5(W7O22)2,spaceGroup:P-1,id:mp-505560} |
| RD_313264265989_000 | computation | Reference Data From Materials Project: {formula:YAg,spaceGroup:Pm-3m,id:mp-2474} |
| RD_313276457956_000 | computation | Reference Data From Materials Project: {formula:PrSb2Pd,spaceGroup:P4/nmm,id:mp-20532} |
| RD_313284538811_000 | computation | Reference Data From Materials Project: {formula:Li3GaGeO5,spaceGroup:P2_1nb,id:mp-17685} |
| RD_313284999146_000 | computation | Reference Data From Materials Project: {formula:LiCr(PO3)3,spaceGroup:P2_12_12_1,id:mp-31712} |
| RD_313297675376_000 | computation | CsK in AFLOW crystal prototype AB2_hP12_194_f_ah (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_313300283757_000 | computation | Reference Data From Materials Project: {formula:Cs3Bi2I9,spaceGroup:C2/c,id:mp-669458} |
| RD_313310451772_000 | computation | Reference Data From Materials Project: {formula:Sc2CoOs,spaceGroup:Fm-3m,id:mp-867110} |
| RD_313316735444_000 | computation | Reference Data From Materials Project: {formula:ZrCoF6,spaceGroup:Fm-3m,id:mp-555491} |
| RD_313326845649_000 | computation | Reference Data From Materials Project: {formula:MgCr3(SO4)6,spaceGroup:R3,id:mp-769559} |
| RD_313334020287_000 | computation | Reference Data From Materials Project: {formula:Li2FeBO4,spaceGroup:Pca2_1,id:mp-777908} |
| RD_313358923009_000 | computation | Reference Data From Materials Project: {formula:ZrCu,spaceGroup:Pm-3m,id:mp-2210} |
| RD_313359810205_000 | computation | Reference Data From Materials Project: {formula:YbIn2Rh,spaceGroup:Cmcm,id:mp-12813} |
| RD_313370767051_000 | computation | Reference Data From Materials Project: {formula:K2MnF6,spaceGroup:P6_3mc,id:mp-560127} |
| RD_313395081869_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5Si7O24,spaceGroup:P1,id:mp-767328} |
| RD_313395684527_000 | computation | Reference Data From Materials Project: {formula:Hg2Mo5O16,spaceGroup:P2/c,id:mp-505304} |
| RD_313407672258_000 | computation | Reference Data From Materials Project: {formula:NaVPCO7,spaceGroup:P2_1,id:mp-768103} |
| RD_313409123382_000 | computation | Reference Data From Materials Project: {formula:Be2NiPt,spaceGroup:Fm-3m,id:mp-866224} |
| RD_313410861192_000 | computation | Reference Data From Materials Project: {formula:Ni2Ge,spaceGroup:P6_3/mmc,id:mp-1594} |
| RD_313414721311_000 | computation | Reference Data From Materials Project: {formula:Mg3Fe2(SiO4)3,spaceGroup:Ia-3d,id:mp-19574} |
| RD_313418321178_000 | computation | Reference Data From Materials Project: {formula:LiFePO4,spaceGroup:P4_322,id:mp-766765} |
| RD_313424561519_000 | computation | Reference Data From Materials Project: {formula:Rb2Mo2O7,spaceGroup:Cc2m,id:mp-566233} |
| RD_313428726398_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Pm,id:mp-780483} |
| RD_313430173420_000 | computation | Reference Data From Materials Project: {formula:TlInS2,spaceGroup:C2/m,id:mp-690644} |
| RD_313431048229_000 | computation | Reference Data From Materials Project: {formula:CaInPt,spaceGroup:Pmnb,id:mp-570689} |
| RD_313436545790_000 | computation | Reference Data From Materials Project: {formula:CaH12CO9,spaceGroup:C2/c,id:mp-504880} |
| RD_313482858093_000 | computation | Reference Data From Materials Project: {formula:InCuSe2,spaceGroup:I-42d,id:mp-22811} |
| RD_313483769719_000 | computation | Reference Data From Materials Project: {formula:Tm10In20Co9,spaceGroup:P4/nmm,id:mp-637436} |
| RD_313484843914_000 | computation | Reference Data From Materials Project: {formula:Zr4Ni2O,spaceGroup:Fd-3m,id:mp-25780} |
| RD_313494967500_000 | computation | Reference Data From Materials Project: {formula:Rb3U3Ge2O13,spaceGroup:P-62c,id:mp-557381} |
| RD_313495373920_000 | computation | Reference Data From Materials Project: {formula:Ca(CeTe2)2,spaceGroup:I-42d,id:mp-675740} |
| RD_313497197501_000 | computation | Reference Data From Materials Project: {formula:RbZn13,spaceGroup:Fm-3c,id:mp-2504} |
| RD_313498944667_000 | computation | Ni 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_313519040838_000 | computation | Reference Data From Materials Project: {formula:Yb2CdPb,spaceGroup:Fm-3m,id:mp-865648} |
| RD_313541986781_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO4)2,spaceGroup:P2_1/m,id:mp-774064} |
| RD_313558521562_000 | computation | Reference Data From Materials Project: {formula:ScSiPt2,spaceGroup:Cmcm,id:mp-13572} |
| RD_313566332236_000 | computation | Reference Data From Materials Project: {formula:Ba2PrCu3O8,spaceGroup:P4/mmm,id:mp-614964} |
| RD_313567203298_000 | computation | Reference Data From Materials Project: {formula:ZrFe2,spaceGroup:Fd-3m,id:mp-1718} |
| RD_313580136271_000 | computation | Reference Data From Materials Project: {formula:SmMgCd2,spaceGroup:Fm-3m,id:mp-867131} |
| RD_313586767949_000 | computation | Reference Data From Materials Project: {formula:Ca4Sn5S14,spaceGroup:Pcab,id:mp-867030} |
| RD_313586961876_000 | computation | Reference Data From Materials Project: {formula:TlMoPO6,spaceGroup:Fddd,id:mp-25060} |
| RD_313625496923_000 | computation | Reference Data From Materials Project: {formula:SrLi4La15(CoO8)4,spaceGroup:C2,id:mp-767969} |
| RD_313626778836_000 | computation | Reference Data From Materials Project: {formula:CaMg2H24(ClO2)6,spaceGroup:P-1,id:mp-735491} |
| RD_313627891362_000 | computation | Reference Data From Materials Project: {formula:H2Se,spaceGroup:Fm-3m,id:mp-24420} |
| RD_313628208054_000 | computation | Reference Data From Materials Project: {formula:EuBa2ReO6,spaceGroup:Fm-3m,id:mp-504674} |
| RD_313642467517_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_498751325298_000 and ClusterEnergyAndForces_5atom_Si__TE_498751325298_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_313664351475_000 | computation | Reference Data From Materials Project: {formula:TmZrSb,spaceGroup:I4/mmm,id:mp-567807} |
| RD_313671555664_000 | computation | Reference Data From Materials Project: {formula:MnNi2Sn,spaceGroup:Fm-3m,id:mp-20440} |
| RD_313685751864_000 | computation | Reference Data From Materials Project: {formula:Ta2CN,spaceGroup:I4_1/amd,id:mp-37179} |
| RD_313689534750_000 | computation | Reference Data From Materials Project: {formula:YHg,spaceGroup:Pm-3m,id:mp-2399} |
| RD_313691682655_000 | computation | Reference Data From Materials Project: {formula:Rb2AgSbS4,spaceGroup:P2_1/c,id:mp-557540} |
| RD_313692629409_000 | computation | Reference Data From Materials Project: {formula:Cs2Mo3SeO12,spaceGroup:P6_3,id:mp-25078} |
| RD_313713488231_000 | computation | Reference Data From Materials Project: {formula:Na3(Pt3O4)4,spaceGroup:Fm3,id:mp-867673} |
| RD_313721765250_000 | computation | Reference Data From Materials Project: {formula:Na2YPCO7,spaceGroup:P2_1/m,id:mp-767462} |
| RD_313730183981_000 | computation | FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g (Mavlyanovite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_313736436967_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_313769541235_000 | computation | Reference Data From Materials Project: {formula:LiMn3P3(HO6)2,spaceGroup:C2/c,id:mp-780879} |
| RD_313770457616_000 | computation | Reference Data From Materials Project: {formula:EuGePt,spaceGroup:P2_13,id:mp-19798} |
| RD_313806630737_000 | computation | Reference Data From Materials Project: {formula:Mn3As,spaceGroup:Ccmm,id:mp-2668} |
| RD_313809048064_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_858515667662_000 and ClusterEnergyAndForces_6atom_Si__TE_858515667662_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_313811199229_000 | computation | Reference Data From Materials Project: {formula:Cu3Sb,spaceGroup:Pmnm,id:mp-20900} |
| RD_313847621525_000 | computation | Reference Data From Materials Project: {formula:NaSr3LaTi5O15,spaceGroup:I-42m,id:mp-40830} |
| RD_313874746853_000 | computation | Zr 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_313875505784_000 | computation | Reference Data From Materials Project: {formula:Eu4Ba4Zn3PtO15,spaceGroup:P6_3mc,id:mp-560660} |
| RD_313890479650_000 | computation | Reference Data From Materials Project: {formula:HoCuO2,spaceGroup:R-3m,id:mp-754472} |
| RD_313895948123_000 | computation | Reference Data From Materials Project: {formula:SmCl3,spaceGroup:P6_3/mmc,id:mp-867875} |
| RD_313897520218_000 | computation | Reference Data From Materials Project: {formula:CaSO4,spaceGroup:P6_422,id:mp-556372} |
| RD_313898969068_000 | computation | Reference Data From Materials Project: {formula:BaLiSb,spaceGroup:P6_3/mmc,id:mp-10485} |
| RD_313907707459_000 | computation | Reference Data From Materials Project: {formula:EuCd(BO2)5,spaceGroup:P2_1/c,id:mp-541157} |
| RD_313915448542_000 | computation | Reference Data From Materials Project: {formula:ScAlNi2,spaceGroup:Fm-3m,id:mp-10898} |
| RD_313920256987_000 | computation | Reference Data From Materials Project: {formula:CaZrO3,spaceGroup:Pm-3m,id:mp-542112} |
| RD_313937491265_000 | computation | Reference Data From Materials Project: {formula:UTlF5,spaceGroup:P2_1/c,id:mp-27382} |
| RD_313944167487_000 | computation | Reference Data From Materials Project: {formula:Tl3SnSe4,spaceGroup:P2_1/c,id:mp-733717} |
| RD_313945963515_000 | computation | Reference Data From Materials Project: {formula:LiMn6P7O24,spaceGroup:P2_1/m,id:mp-504167} |
| RD_313953735375_000 | computation | Reference Data From Materials Project: {formula:Li3MnO3,spaceGroup:P4_2/mnm,id:mp-773331} |
| RD_313957013512_000 | computation | Reference Data From Materials Project: {formula:Li4Mn3Cr3(WO8)2,spaceGroup:Cm,id:mp-777022} |
| RD_313962130586_000 | computation | Reference Data From Materials Project: {formula:Hg2Pb(SBr)2,spaceGroup:P2_1/c,id:mp-622294} |
| RD_313975097588_000 | computation | Reference Data From Materials Project: {formula:CaMg2,spaceGroup:P6_3/mmc,id:mp-2432} |
| RD_313975883112_000 | computation | Reference Data From Materials Project: {formula:Li8Cr3TeO12,spaceGroup:P2,id:mp-767678} |
| RD_313994416876_000 | computation | Reference Data From Materials Project: {formula:ZnAu2(CN)4,spaceGroup:P6_422,id:mp-542891} |
| RD_314017334124_000 | computation | Reference Data From Materials Project: {formula:Al3Ir,spaceGroup:P6_3/mmc,id:mp-2294} |
| RD_314018082385_000 | computation | Reference Data From Materials Project: {formula:Na5FeO4,spaceGroup:Pcab,id:mp-19537} |
| RD_314023609308_000 | computation | Reference Data From Materials Project: {formula:Tb(MnGe)2,spaceGroup:I4/mmm,id:mp-22486} |
| RD_314037824752_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_314045122852_000 | computation | Reference Data From Materials Project: {formula:Li4CuNi3O8,spaceGroup:C2/m,id:mp-764381} |
| RD_314056663114_000 | computation | Reference Data From Materials Project: {formula:YIO,spaceGroup:R-3m,id:mp-754038} |
| RD_314084675390_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:P6_3/mmc,id:mp-629015} |
| RD_314098408330_000 | computation | Reference Data From Materials Project: {formula:Nb4O5,spaceGroup:P4_2/nmc,id:mp-28212} |
| RD_314117548087_000 | computation | Reference Data From Materials Project: {formula:BaBrF,spaceGroup:P4/nmm,id:mp-23070} |
| RD_314151685158_000 | computation | Reference Data From Materials Project: {formula:LiSb3O8,spaceGroup:P2_1/c,id:mp-29892} |
| RD_314162357655_000 | computation | Reference Data From Materials Project: {formula:Ti3V2Co(PO4)6,spaceGroup:R3,id:mp-775650} |
| RD_314167110362_000 | computation | Reference Data From Materials Project: {formula:Te2AsS4N4(ClF2)3,spaceGroup:P1,id:mp-695699} |
| RD_314189250329_000 | computation | Reference Data From Materials Project: {formula:Th2Ga,spaceGroup:I4/mcm,id:mp-568411} |
| RD_314189833693_000 | computation | Reference Data From Materials Project: {formula:Li2Cr3NiO8,spaceGroup:R3m,id:mp-775015} |
| RD_314195902010_000 | computation | Reference Data From Materials Project: {formula:Mn3SiNi2,spaceGroup:Fd-3m,id:mp-669554} |
| RD_314210807017_000 | computation | Hf 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_314211781818_000 | computation | Reference Data From Materials Project: {formula:Ba5Ge3,spaceGroup:P4/ncc,id:mp-21538} |
| RD_314211806083_000 | computation | Reference Data From Materials Project: {formula:Mg3Pt,spaceGroup:P6_3cm,id:mp-18707} |
| RD_314221362111_000 | computation | Reference Data From Materials Project: {formula:Li4NbCu3O8,spaceGroup:C2/m,id:mp-756875} |
| RD_314225316458_000 | computation | Reference Data From Materials Project: {formula:NdCoSb3,spaceGroup:Pbma,id:mp-570956} |
| RD_314230493177_000 | computation | Reference Data From Materials Project: {formula:BaMo2(PO4)4,spaceGroup:P2_1/c,id:mp-567169} |
| RD_314258995745_000 | computation | Reference Data From Materials Project: {formula:Li2Co3SnO8,spaceGroup:R3m,id:mp-767300} |
| RD_314297475692_000 | computation | Reference Data From Materials Project: {formula:CuSb(PO4)2,spaceGroup:P2_1/m,id:mp-755148} |
| RD_314307407504_000 | computation | Reference Data From Materials Project: {formula:Y4AsSe3,spaceGroup:I4/mmm,id:mp-38494} |
| RD_314309691162_000 | computation | Reference Data From Materials Project: {formula:LiV2(PO4)3,spaceGroup:Cc,id:mp-697749} |
| RD_314347724239_000 | computation | Reference Data From Materials Project: {formula:Tb(SiPd)2,spaceGroup:I4/mmm,id:mp-4250} |
| RD_314361440629_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_272496334403_000 and ClusterEnergyAndForces_5atom_Si__TE_272496334403_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_314365926490_000 | computation | Reference Data From Materials Project: {formula:Li3Bi2(PO4)3,spaceGroup:P2_1/c,id:mp-27069} |
| RD_314402163076_000 | computation | AlO in AFLOW crystal prototype A2B3_oP20_60_d_cd (Rh2S3). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_314409989234_000 | computation | Reference Data From Materials Project: {formula:BeVOs2,spaceGroup:Fm-3m,id:mp-867275} |
| RD_314429718406_000 | computation | BHf in AFLOW crystal prototype A2B_hP3_191_c_b (Hexagonal omega). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_314435172547_000 | computation | Reference Data From Materials Project: {formula:Li2(CoO2)3,spaceGroup:C2/m,id:mp-764999} |
| RD_314435352060_000 | computation | Reference Data From Materials Project: {formula:Cs2NaYF6,spaceGroup:Fm-3m,id:mp-13925} |
| RD_314444475055_000 | computation | Reference Data From Materials Project: {formula:KPrF4,spaceGroup:Pmnb,id:mp-18040} |
| RD_314459427803_000 | computation | Reference Data From Materials Project: {formula:H8NF5,spaceGroup:I4_1/a,id:mp-28124} |
| RD_314466663512_000 | computation | AlAu in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_314487021729_000 | computation | Reference Data From Materials Project: {formula:KBa4Au(CO)4,spaceGroup:I4/mmm,id:mp-557602} |
| RD_314497626449_000 | computation | Reference Data From Materials Project: {formula:LiVSiO4,spaceGroup:Pc,id:mp-767038} |
| RD_314497943845_000 | computation | Reference Data From Materials Project: {formula:Zn2BiPO6,spaceGroup:Pmcn,id:mp-554906} |
| RD_314499298985_000 | computation | Reference Data From Materials Project: {formula:TaAlOs2,spaceGroup:Fm-3m,id:mp-862445} |
| RD_314514957231_000 | computation | Reference Data From Materials Project: {formula:K3Cr(HO)6,spaceGroup:R-3c,id:mp-541174} |
| RD_314612946649_000 | computation | Reference Data From Materials Project: {formula:H4N2O3,spaceGroup:Pmmn,id:mp-634429} |
| RD_314627948485_000 | computation | Reference Data From Materials Project: {formula:Er3TlC,spaceGroup:Pm-3m,id:mp-21028} |
| RD_314631463669_000 | computation | Reference Data From Materials Project: {formula:Li3Ti6O13,spaceGroup:C2/m,id:mp-754801} |
| RD_314659100218_000 | computation | Reference Data From Materials Project: {formula:LiV2P4(HO8)2,spaceGroup:P1,id:mp-780941} |
| RD_314660417792_000 | computation | Reference Data From Materials Project: {formula:V4(OF3)3,spaceGroup:P1,id:mp-779309} |
| RD_314662540012_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_024322577297_000 and ClusterEnergyAndForces_6atom_Si__TE_024322577297_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_314671745026_000 | computation | Reference Data From Materials Project: {formula:CdSnAs2,spaceGroup:I-42d,id:mp-3829} |
| RD_314687982101_000 | computation | Reference Data From Materials Project: {formula:Tb4InIr,spaceGroup:F-43m,id:mp-604378} |
| RD_314714616588_000 | computation | Reference Data From Materials Project: {formula:KH8O4F,spaceGroup:P2_1/c,id:mp-707068} |
| RD_314720791139_000 | computation | Reference Data From Materials Project: {formula:Eu3P,spaceGroup:P6_3/mmc,id:mp-865685} |
| RD_314741030068_000 | computation | Reference Data From Materials Project: {formula:CdNi2H24(ClO2)6,spaceGroup:P3,id:mp-745186} |
| RD_314755875538_000 | computation | Reference Data From Materials Project: {formula:Mn2NbAl,spaceGroup:Fm-3m,id:mp-865011} |
| RD_314757426736_000 | computation | Reference Data From Materials Project: {formula:As,spaceGroup:Ccme,id:mp-158} |
| RD_314759942600_000 | computation | Reference Data From Materials Project: {formula:TiAs,spaceGroup:P6_3/mmc,id:mp-10052} |
| RD_314773043043_000 | computation | Reference Data From Materials Project: {formula:ZrMo2,spaceGroup:Fd-3m,id:mp-2049} |
| RD_314773316578_000 | computation | Reference Data From Materials Project: {formula:Nd3Tl,spaceGroup:Pm-3m,id:mp-1533} |
| RD_314781505452_000 | computation | Reference Data From Materials Project: {formula:TiSiRu,spaceGroup:Pmnb,id:mp-505822} |
| RD_314797569064_000 | computation | CSi in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_314798938817_000 | computation | Reference Data From Materials Project: {formula:ReAgO4,spaceGroup:I4_1/a,id:mp-7094} |
| RD_314804221377_000 | computation | Reference Data From Materials Project: {formula:La2B4O9,spaceGroup:P-1,id:mp-752449} |
| RD_314819355556_000 | computation | Reference Data From Materials Project: {formula:Co(HO)2,spaceGroup:P3m1,id:mp-625956} |
| RD_314827609926_000 | computation | Reference Data From Materials Project: {formula:GaRe(Cl3O)2,spaceGroup:P2_1/c,id:mp-561379} |
| RD_314840447664_000 | computation | Reference Data From Materials Project: {formula:NiSb3(PO4)6,spaceGroup:R3,id:mp-775231} |
| RD_314846367764_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:P1,id:mp-780649} |
| RD_314903559187_000 | computation | C in AFLOW crystal prototype A_cF8_227_a (Diamond). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_314904959087_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_394758482647_000 and ClusterEnergyAndForces_4atom_Si__TE_394758482647_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_314923312832_000 | computation | Reference Data From Materials Project: {formula:Zr5Sc2O13,spaceGroup:R3,id:mp-675672} |
| RD_314929436043_000 | computation | Reference Data From Materials Project: {formula:V2O3F,spaceGroup:C2,id:mp-765668} |
| RD_314976437141_000 | computation | Reference Data From Materials Project: {formula:LiVCrO4,spaceGroup:P1,id:mp-776068} |
| RD_314995055233_000 | computation | OSi in AFLOW crystal prototype A2B_hP12_194_cg_f (beta-Tridymite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_314996715230_000 | computation | Reference Data From Materials Project: {formula:K2NaInF6,spaceGroup:Fm-3m,id:mp-6686} |
| RD_315010444338_000 | computation | Reference Data From Materials Project: {formula:PmTlAg2,spaceGroup:Fm-3m,id:mp-862966} |
| RD_315013962631_000 | computation | CFe in AFLOW crystal prototype AB3_oP16_62_c_cd (Cementite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_315016147283_000 | computation | Reference Data From Materials Project: {formula:Mn6O5F7,spaceGroup:P1,id:mp-778039} |
| RD_315024338616_000 | computation | Reference Data From Materials Project: {formula:Li3Fe4(BO3)4,spaceGroup:P1,id:mp-764502} |
| RD_315025050858_000 | computation | Reference Data From Materials Project: {formula:Bi4(BO4)3,spaceGroup:Pc,id:mp-769061} |
| RD_315026178110_000 | computation | Reference Data From Materials Project: {formula:CsClO4,spaceGroup:F-43m,id:mp-546711} |
| RD_315028067055_000 | computation | Reference Data From Materials Project: {formula:Y2TlCd,spaceGroup:Fm-3m,id:mp-865651} |
| RD_315042866081_000 | computation | Reference Data From Materials Project: {formula:PbF3,spaceGroup:P4_2/mcm,id:mp-20652} |
| RD_315051884676_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fm-3c,id:mp-558931} |
| RD_315084386171_000 | computation | Reference Data From Materials Project: {formula:LiMo3O8,spaceGroup:R3m,id:mp-25584} |
| RD_315090344786_000 | computation | Reference Data From Materials Project: {formula:Li2Mn3F8,spaceGroup:R-3m,id:mp-769630} |
| RD_315090406361_000 | computation | Reference Data From Materials Project: {formula:Cs2PdI6,spaceGroup:I4/mmm,id:mp-29806} |
| RD_315105555519_000 | computation | Reference Data From Materials Project: {formula:Ca4Al6O13,spaceGroup:I-43m,id:mp-7531} |
| RD_315105709235_000 | computation | Reference Data From Materials Project: {formula:Ce(Al10Cr)2,spaceGroup:Fd-3m,id:mp-3910} |
| RD_315106962859_000 | computation | Reference Data From Materials Project: {formula:Hf8PbO24,spaceGroup:C2/m,id:mp-676713} |
| RD_315111919002_000 | computation | Reference Data From Materials Project: {formula:SbSe(BrF2)3,spaceGroup:P2_12_12_1,id:mp-561328} |
| RD_315121658755_000 | computation | Reference Data From Materials Project: {formula:SrLiLa15(CoO8)4,spaceGroup:P1,id:mp-767646} |
| RD_315123610163_000 | computation | Reference Data From Materials Project: {formula:LiSb(PO3)4,spaceGroup:P2_1/c,id:mp-26157} |
| RD_315123756122_000 | computation | Reference Data From Materials Project: {formula:Er2NiIr,spaceGroup:Fm-3m,id:mp-862992} |
| RD_315124144985_000 | computation | Reference Data From Materials Project: {formula:NpAgSeO5,spaceGroup:P2_1/c,id:mp-556965} |
| RD_315135080810_000 | computation | Reference Data From Materials Project: {formula:Mn2Fe3Co(PO4)6,spaceGroup:R3,id:mp-763129} |
| RD_315145414269_000 | computation | Reference Data From Materials Project: {formula:Gd2W4O15,spaceGroup:P2_1/c,id:mp-779231} |
| RD_315147263144_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_064266412548_000 and ClusterEnergyAndForces_3atom_Si__TE_064266412548_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_315167685852_000 | computation | Reference Data From Materials Project: {formula:KCdF3,spaceGroup:Pm-3m,id:mp-10175} |
| RD_315175709007_000 | computation | Reference Data From Materials Project: {formula:Li2Se,spaceGroup:Fm-3m,id:mp-2286} |
| RD_315202883746_000 | computation | Reference Data From Materials Project: {formula:Ce(NdS2)2,spaceGroup:I-42d,id:mp-37199} |
| RD_315208375408_000 | computation | Reference Data From Materials Project: {formula:Sr2LaF7,spaceGroup:Cm,id:mp-675758} |
| RD_315211642318_000 | computation | Reference Data From Materials Project: {formula:Y2TiO5,spaceGroup:Pmnb,id:mp-17559} |
| RD_315219386007_000 | computation | Reference Data From Materials Project: {formula:CuH12C5S4N,spaceGroup:P-42_1c,id:mp-698375} |
| RD_315256107259_000 | computation | Reference Data From Materials Project: {formula:Ba2Sm2Fe4O11,spaceGroup:Cmmm,id:mp-704632} |
| RD_315262508547_000 | computation | Reference Data From Materials Project: {formula:LaClO,spaceGroup:P4/nmm,id:mp-23025} |
| RD_315282405229_000 | computation | Reference Data From Materials Project: {formula:SrHClO,spaceGroup:P6_3mc,id:mp-24066} |
| RD_315285425250_000 | computation | Reference Data From Materials Project: {formula:K2H6PbO6,spaceGroup:R-3,id:mp-643801} |
| RD_315300378008_000 | computation | Reference Data From Materials Project: {formula:Li2S,spaceGroup:Fm-3m,id:mp-1153} |
| RD_315302834526_000 | computation | Reference Data From Materials Project: {formula:FePO4,spaceGroup:Pc,id:mp-540320} |
| RD_315314358597_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:C2/c,id:mp-764139} |
| RD_315316019752_000 | computation | Reference Data From Materials Project: {formula:GaP,spaceGroup:P4/mmm,id:mp-971631} |
| RD_315322958923_000 | computation | Reference Data From Materials Project: {formula:Hg4As2Br3,spaceGroup:Pa3,id:mp-29078} |
| RD_315327528522_000 | computation | HMg 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': 0} |
| RD_315329526120_000 | computation | Reference Data From Materials Project: {formula:KPrPCO7,spaceGroup:P2_1,id:mp-755031} |
| RD_315353681691_000 | computation | Reference Data From Materials Project: {formula:HfCo2,spaceGroup:Fd-3m,id:mp-2337} |
| RD_315379159853_000 | computation | Reference Data From Materials Project: {formula:Pr4In21Pd10,spaceGroup:C2/m,id:mp-680610} |
| RD_315395858207_000 | computation | Reference Data From Materials Project: {formula:LiVF4,spaceGroup:P2/c,id:mp-776626} |
| RD_315404515201_000 | computation | Reference Data From Materials Project: {formula:Y2Al3Si2,spaceGroup:C2/m,id:mp-9177} |
| RD_315413307505_000 | computation | Reference Data From Materials Project: {formula:MnH19C6I3N2,spaceGroup:P2_1/c,id:mp-738687} |
| RD_315415490694_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_315422476114_000 | computation | Reference Data From Materials Project: {formula:Na5LaO4,spaceGroup:P4_2/nmc,id:mp-780218} |
| RD_315442386165_000 | computation | Reference Data From Materials Project: {formula:Na3CrBPO7,spaceGroup:P2_1/m,id:mp-771752} |
| RD_315460301207_000 | computation | Reference Data From Materials Project: {formula:Zn(FeO2)2,spaceGroup:P3m1,id:mp-34425} |
| RD_315461202832_000 | computation | Reference Data From Materials Project: {formula:NbGeRu2,spaceGroup:Fm-3m,id:mp-864669} |
| RD_315468491940_000 | computation | Reference Data From Materials Project: {formula:YP,spaceGroup:Pm-3m,id:mp-16731} |
| RD_315477930032_000 | computation | Reference Data From Materials Project: {formula:LiCu(PO3)3,spaceGroup:P-1,id:mp-558431} |
| RD_315477958634_000 | computation | Reference Data From Materials Project: {formula:KRb2CoF6,spaceGroup:Fm-3m,id:mp-560385} |
| RD_315495976929_000 | computation | Reference Data From Materials Project: {formula:Na2CaV4O12,spaceGroup:P4/nbm,id:mp-25134} |
| RD_315504606421_000 | computation | Reference Data From Materials Project: {formula:SrLaCl5,spaceGroup:P2_1/m,id:mp-768963} |
| RD_315510225608_000 | computation | Reference Data From Materials Project: {formula:LiNbO3,spaceGroup:R3c,id:mp-3731} |
| RD_315529718634_000 | computation | Reference Data From Materials Project: {formula:Na6W10O33,spaceGroup:P-1,id:mp-766152} |
| RD_315541600669_000 | computation | Reference Data From Materials Project: {formula:NdTlPd,spaceGroup:P-62m,id:mp-30799} |
| RD_315550746753_000 | computation | Reference Data From Materials Project: {formula:Cr(PO3)5,spaceGroup:P2_1/m,id:mp-705300} |
| RD_315564395736_000 | computation | Reference Data From Materials Project: {formula:Mn3OF5,spaceGroup:C2/m,id:mp-763902} |
| RD_315569381493_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_315570805588_000 | computation | Reference Data From Materials Project: {formula:ScTl(MoO4)2,spaceGroup:Pmcn,id:mp-605486} |
| RD_315588840153_000 | computation | Reference Data From Materials Project: {formula:H8C3(NO)4,spaceGroup:P2_1/c,id:mp-708965} |
| RD_315589599586_000 | computation | Reference Data From Materials Project: {formula:PmCaAu2,spaceGroup:Fm-3m,id:mp-862882} |
| RD_315590205256_000 | computation | OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_315659185539_000 | computation | Reference Data From Materials Project: {formula:Li4Nb3Ni3(SbO8)2,spaceGroup:Cm,id:mp-764765} |
| RD_315669507980_000 | computation | Reference Data From Materials Project: {formula:RbMgH12(ClO2)3,spaceGroup:P1,id:mp-759878} |
| RD_315693343432_000 | computation | Reference Data From Materials Project: {formula:Ca(AsRu)2,spaceGroup:I4/mmm,id:mp-5610} |
| RD_315734869225_000 | computation | Reference Data From Materials Project: {formula:Mn(InS2)2,spaceGroup:Fd-3m,id:mp-22168} |
| RD_315777245411_000 | computation | Reference Data From Materials Project: {formula:Co2O3F,spaceGroup:C2mm,id:mp-765681} |
| RD_315782294452_000 | computation | Reference Data From Materials Project: {formula:BiP2O7,spaceGroup:P2_1/c,id:mp-766118} |
| RD_315807816894_000 | computation | Reference Data From Materials Project: {formula:Ba2PrSbO6,spaceGroup:Fm-3m,id:mp-10731} |
| RD_315812000915_000 | computation | Reference Data From Materials Project: {formula:Li3MnSiBO7,spaceGroup:P2_1/m,id:mp-771859} |
| RD_315820899810_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_315821274866_000 | computation | Reference Data From Materials Project: {formula:Eu4O3F7,spaceGroup:P2,id:mp-753354} |
| RD_315828816153_000 | computation | Reference Data From Materials Project: {formula:EuSeO4,spaceGroup:P2_1/c,id:mp-769334} |
| RD_315830980851_000 | computation | Reference Data From Materials Project: {formula:GdCdPd,spaceGroup:P-62m,id:mp-623988} |
| RD_315831652472_000 | computation | Reference Data From Materials Project: {formula:Na5Co2S5,spaceGroup:I4mm,id:mp-29308} |
| RD_315864271413_000 | computation | Reference Data From Materials Project: {formula:Li4CuF5,spaceGroup:I4/m,id:mp-752773} |
| RD_315865724450_000 | computation | Reference Data From Materials Project: {formula:U2V2O11,spaceGroup:P2_1/c,id:mp-505253} |
| RD_315923579138_000 | computation | Reference Data From Materials Project: {formula:DyCu5,spaceGroup:F-43m,id:mp-30578} |
| RD_315936509892_000 | computation | MgSi in AFLOW crystal prototype A2B_cF12_225_c_a (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_GGA'], 'ldau_type': 0} |
| RD_315939499661_000 | computation | OTi in AFLOW crystal prototype A2B_mP12_14_2e_e (Baddeleyite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_315939927881_000 | computation | Reference Data From Materials Project: {formula:CsVSO6,spaceGroup:P2_1/c,id:mp-642284} |
| RD_315941810069_000 | computation | Reference Data From Materials Project: {formula:Na11U5O16,spaceGroup:P4_232,id:mp-504540} |
| RD_315943282425_000 | computation | Reference Data From Materials Project: {formula:In4Au9,spaceGroup:P-43m,id:mp-680545} |
| RD_315944069058_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_315956417859_000 | computation | Reference Data From Materials Project: {formula:Li2PS3,spaceGroup:Pbnm,id:mp-38200} |
| RD_315964462101_000 | computation | Reference Data From Materials Project: {formula:BaCoS2,spaceGroup:P4/nmm,id:mp-19832} |
| RD_315982717620_000 | computation | Reference Data From Materials Project: {formula:KTe,spaceGroup:P-62m,id:mp-1554} |
| RD_315986114924_000 | computation | Reference Data From Materials Project: {formula:Mn2CrFe3(PO4)6,spaceGroup:R3,id:mp-853226} |
| RD_316003474728_000 | computation | Reference Data From Materials Project: {formula:YAlNi,spaceGroup:P-62m,id:mp-13095} |
| RD_316069727763_000 | computation | Reference Data From Materials Project: {formula:Zr5Ir3,spaceGroup:P6_122,id:mp-30749} |
| RD_316086430967_000 | computation | Reference Data From Materials Project: {formula:TiAs2O7,spaceGroup:P2_1/c,id:mp-17196} |
| RD_316107434618_000 | computation | Reference Data From Materials Project: {formula:CoOF,spaceGroup:C2,id:mp-853161} |
| RD_316112638833_000 | computation | Reference Data From Materials Project: {formula:Co2SbTe,spaceGroup:P-6m2,id:mp-675568} |
| RD_316125445933_000 | computation | Reference Data From Materials Project: {formula:Hg4Sb2I3,spaceGroup:Pa3,id:mp-29043} |
| RD_316141772964_000 | computation | Reference Data From Materials Project: {formula:RbGeBiS4,spaceGroup:P2_1/c,id:mp-559227} |
| RD_316143851664_000 | computation | Reference Data From Materials Project: {formula:Yb2TlPb,spaceGroup:Fm-3m,id:mp-864741} |
| RD_316150186816_000 | computation | Reference Data From Materials Project: {formula:OsC3IO3,spaceGroup:P2_1/m,id:mp-608354} |
| RD_316206888144_000 | computation | Reference Data From Materials Project: {formula:Tl2S,spaceGroup:R3,id:mp-667} |
| RD_316213462508_000 | computation | OSi in AFLOW crystal prototype A2B_hP9_152_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_316239719866_000 | computation | Reference Data From Materials Project: {formula:Pu2Mg,spaceGroup:Fm-3m,id:mp-21152} |
| RD_316259536840_000 | computation | Rh in AFLOW crystal prototype A_cF4_225_a (Face-Centered Cubic). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_316293385128_000 | computation | Reference Data From Materials Project: {formula:Fe(PO3)4,spaceGroup:Pnam,id:mp-540054} |
| RD_316313505561_000 | computation | OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_316317133908_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:C2cm,id:mp-554573} |
| RD_316317543598_000 | computation | Reference Data From Materials Project: {formula:SrZn2(AsO4)2,spaceGroup:P2_1/c,id:mp-15740} |
| RD_316321464424_000 | computation | Reference Data From Materials Project: {formula:Li2MnPCO7,spaceGroup:P1,id:mp-770422} |
| RD_316324659825_000 | computation | Reference Data From Materials Project: {formula:YbMnO3,spaceGroup:Pbnm,id:mp-25036} |
| RD_316333641262_000 | computation | Reference Data From Materials Project: {formula:Sr2BIN2,spaceGroup:P2_1/m,id:mp-569810} |
| RD_316335308881_000 | computation | Vacancy Diffusion Properties from DFT Calculation: Pb, hcp Structure parameters, such as host-a and host-alpha, are from the Materials Project (https://www.materialsproject.org/) (id: mp-20745) because the author said they use similar DFT input parameters as the items in the Materials Project. |
| RD_316345087731_000 | computation | Reference Data From Materials Project: {formula:Na2Bi2C4SO16,spaceGroup:Fddd,id:mp-768876} |
| RD_316377327714_000 | computation | Reference Data From Materials Project: {formula:Nb3N5,spaceGroup:Cmcm,id:mp-754556} |
| RD_316387173260_000 | computation | Reference Data From Materials Project: {formula:Lu2In,spaceGroup:P6_3/mmc,id:mp-1250} |
| RD_316408654227_000 | computation | Reference Data From Materials Project: {formula:Ti2Cu3,spaceGroup:P4/nmm,id:mp-622570} |
| RD_316411754206_000 | computation | Reference Data From Materials Project: {formula:Li3MnFe3O8,spaceGroup:P6_3mc,id:mp-765758} |
| RD_316413934271_000 | computation | Reference Data From Materials Project: {formula:MnBi,spaceGroup:P6_3/mmc,id:mp-22878} |
| RD_316416778728_000 | computation | Reference Data From Materials Project: {formula:DyAlO3,spaceGroup:R-3c,id:mp-754936} |
| RD_316439625242_000 | computation | Reference Data From Materials Project: {formula:K2AgSb,spaceGroup:Cmcm,id:mp-7643} |
| RD_316445179142_000 | computation | Reference Data From Materials Project: {formula:TmTe3O8,spaceGroup:C2/c,id:mp-772096} |
| RD_316447502419_000 | computation | InP in AFLOW crystal prototype AB_cF8_216_a_c (ZnS). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_316472162297_000 | computation | Reference Data From Materials Project: {formula:CaSO4,spaceGroup:P6_222,id:mp-3082} |
| RD_316515078715_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_316528855097_000 | computation | Reference Data From Materials Project: {formula:LiCa9Co(PO4)7,spaceGroup:R3c,id:mp-699599} |
| RD_316573577583_000 | computation | Reference Data From Materials Project: {formula:Cr2Se3,spaceGroup:R-3,id:mp-2832} |
| RD_316586777655_000 | computation | Reference Data From Materials Project: {formula:CeIn3,spaceGroup:Pm-3m,id:mp-20369} |
| RD_316586896880_000 | computation | Reference Data From Materials Project: {formula:Ti2CdC,spaceGroup:P6_3/mmc,id:mp-9961} |
| RD_316603271818_000 | computation | Reference Data From Materials Project: {formula:Ca18Nd2Si3P9(O16F)3,spaceGroup:Pm,id:mp-534782} |
| RD_316604739043_000 | computation | Reference Data From Materials Project: {formula:Rb2LiFe(CN)6,spaceGroup:P2_1/c,id:mp-17241} |
| RD_316611838075_000 | computation | Reference Data From Materials Project: {formula:Y2Si2O7,spaceGroup:P-1,id:mp-581644} |
| RD_316622067570_000 | computation | Reference Data From Materials Project: {formula:Na3MnPCO7,spaceGroup:P2_1/m,id:mp-19261} |
| RD_316633098188_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P3m1,id:mp-556815} |
| RD_316636060195_000 | computation | Reference Data From Materials Project: {formula:BaBi3,spaceGroup:Pm-3m,id:mp-23201} |
| RD_316638564654_000 | computation | Reference Data From Materials Project: {formula:Bi2Te4Pb,spaceGroup:R-3m,id:mp-676250} |
| RD_316639181065_000 | computation | Reference Data From Materials Project: {formula:TiFe(BiO3)2,spaceGroup:R3,id:mp-560185} |
| RD_316641972203_000 | computation | Reference Data From Materials Project: {formula:Li4Fe3P3O12F,spaceGroup:P-43n,id:mp-762712} |
| RD_316647023222_000 | computation | Reference Data From Materials Project: {formula:K3SeO4F,spaceGroup:I4/mcm,id:mp-9405} |
| RD_316665236393_000 | computation | Reference Data From Materials Project: {formula:Ba3(PO4)2,spaceGroup:R-3m,id:mp-3857} |
| RD_316673233334_000 | computation | Reference Data From Materials Project: {formula:Dy2Sb5,spaceGroup:P2_1/m,id:mp-13451} |
| RD_316683421139_000 | computation | Reference Data From Materials Project: {formula:Ho4Mo4O11,spaceGroup:Pmcb,id:mp-558422} |
| RD_316695510968_000 | computation | Reference Data From Materials Project: {formula:MnV2O6,spaceGroup:C2/c,id:mp-777555} |
| RD_316707535789_000 | computation | Reference Data From Materials Project: {formula:Ho5Si3B,spaceGroup:P6_3/mcm,id:mp-13235} |
| RD_316720295179_000 | computation | Reference Data From Materials Project: {formula:Li5Fe2P2(CO7)2,spaceGroup:P-1,id:mp-770265} |
| RD_316722438220_000 | computation | Reference Data From Materials Project: {formula:La4C2Br5,spaceGroup:Immm,id:mp-569873} |
| RD_316724776662_000 | computation | Reference Data From Materials Project: {formula:FeHO2,spaceGroup:Pnma,id:mp-625257} |
| RD_316735102615_000 | computation | Reference Data From Materials Project: {formula:Ca3SiBr2,spaceGroup:P-3m1,id:mp-569912} |
| RD_316741882486_000 | computation | Reference Data From Materials Project: {formula:Yb7Cl15,spaceGroup:Pbnm,id:mp-680254} |
| RD_316759556901_000 | computation | Reference Data From Materials Project: {formula:Al(CN)3,spaceGroup:P-42_1m,id:mp-35327} |
| RD_316798702116_000 | computation | Reference Data From Materials Project: {formula:Na2MnCrF7,spaceGroup:P3_121,id:mp-560579} |
| RD_316799220163_000 | computation | Reference Data From Materials Project: {formula:LiNb(PO3)4,spaceGroup:P2_1/c,id:mp-757845} |
| RD_316808908904_000 | computation | Reference Data From Materials Project: {formula:NbRu3,spaceGroup:Pm-3m,id:mp-11517} |
| RD_316838799265_000 | experiment | Experimental data collected from reference material at the University of Minnesota. Internal Reference: Inorganic Crystal Structure Database; Temp reported as Room Temp; Pressure assumed to be standard; |
| RD_316841291595_000 | computation | FeO in AFLOW crystal prototype A3B4_oP56_57_ac4d_4d2e. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_316849081787_000 | computation | Reference Data From Materials Project: {formula:HoGa4Ni,spaceGroup:Ccmm,id:mp-30645} |
| RD_316868941716_000 | computation | Reference Data From Materials Project: {formula:HgH10C3I3N,spaceGroup:P2_1/c,id:mp-569533} |
| RD_316869595880_000 | computation | Reference Data From Materials Project: {formula:Ce3PbC,spaceGroup:Pm-3m,id:mp-20550} |
| RD_316878345408_000 | computation | Reference Data From Materials Project: {formula:GdSi2Rh3,spaceGroup:P6/mmm,id:mp-622508} |
| RD_316880955682_000 | computation | Reference Data From Materials Project: {formula:NaH3C4S4(OF)12,spaceGroup:I2_13,id:mp-709432} |
| RD_316910792357_000 | computation | Reference Data From Materials Project: {formula:KV6O11,spaceGroup:P6_3/mmc,id:mp-25159} |
| RD_316920524362_000 | computation | Ge in AFLOW crystal prototype A_hP8_194_ef. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_316927518016_000 | computation | Reference Data From Materials Project: {formula:Rh3(PbS)2,spaceGroup:R-3m,id:mp-15652} |
| RD_316939786534_000 | computation | Reference Data From Materials Project: {formula:HoZn3,spaceGroup:Pmnb,id:mp-30736} |
| RD_316964328730_000 | computation | Reference Data From Materials Project: {formula:TcBr3,spaceGroup:Pmmn,id:mp-867360} |
| RD_316999339033_000 | computation | Reference Data From Materials Project: {formula:Li3Ti2(CoO4)2,spaceGroup:P-1,id:mp-781664} |
| RD_317011090994_000 | computation | Reference Data From Materials Project: {formula:K4Si23,spaceGroup:Pm-3n,id:mp-531} |
| RD_317029276642_000 | computation | Reference Data From Materials Project: {formula:Li3CuF5,spaceGroup:C2/c,id:mp-759433} |
| RD_317046555883_000 | computation | Reference Data From Materials Project: {formula:ZrPt,spaceGroup:Pm-3m,id:mp-11554} |
| RD_317057628010_000 | computation | Reference Data From Materials Project: {formula:Ba2YBr7,spaceGroup:P2_1/c,id:mp-768385} |
| RD_317062359059_000 | computation | Reference Data From Materials Project: {formula:CeRhC2,spaceGroup:P4_3,id:mp-637637} |
| RD_317071902712_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_657440264083_000 and ClusterEnergyAndForces_3atom_Si__TE_657440264083_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_317074575608_000 | computation | Reference Data From Materials Project: {formula:Lu2MgTc,spaceGroup:Fm-3m,id:mp-865329} |
| RD_317081737306_000 | computation | Reference Data From Materials Project: {formula:In2Bi,spaceGroup:P6/mmm,id:mp-571172} |
| RD_317086561225_000 | computation | Reference Data From Materials Project: {formula:K3AuSe2,spaceGroup:R-3c,id:mp-15571} |
| RD_317114344179_000 | computation | Reference Data From Materials Project: {formula:LuIr2,spaceGroup:Fd-3m,id:mp-1761} |
| RD_317132562139_000 | computation | Reference Data From Materials Project: {formula:Ba(WO3)6,spaceGroup:C2/m,id:mp-868170} |
| RD_317162869778_000 | computation | Reference Data From Materials Project: {formula:PuSn3,spaceGroup:Pm-3m,id:mp-2279} |
| RD_317183129287_000 | computation | Reference Data From Materials Project: {formula:Mn3Nb6O11,spaceGroup:P-3m1,id:mp-615489} |
| RD_317184165504_000 | computation | Reference Data From Materials Project: {formula:Er3CoSi3,spaceGroup:C2/m,id:mp-568196} |
| RD_317185268991_000 | computation | Reference Data From Materials Project: {formula:Ba2ReNiO6,spaceGroup:Fm-3m,id:mp-32306} |
| RD_317190979499_000 | computation | Reference Data From Materials Project: {formula:Li5Nb2Ni3O10,spaceGroup:P-1,id:mp-771434} |
| RD_317195709015_000 | computation | Reference Data From Materials Project: {formula:KPSe3,spaceGroup:P3_121,id:mp-571452} |
| RD_317199010711_000 | computation | P in AFLOW crystal prototype A_oC8_64_f. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_317209305860_000 | computation | Reference Data From Materials Project: {formula:LiFeF3,spaceGroup:P-1,id:mp-777016} |
| RD_317216166105_000 | computation | Reference Data From Materials Project: {formula:Li2CoSiO4,spaceGroup:P2_1,id:mp-764958} |
| RD_317233335418_000 | computation | Reference Data From Materials Project: {formula:Li2FeF4,spaceGroup:Pna2_1,id:mp-777471} |
| RD_317239621441_000 | computation | Reference Data From Materials Project: {formula:Sr5La5Mn9CuO30,spaceGroup:P1,id:mp-698602} |
| RD_317242308029_000 | computation | Reference Data From Materials Project: {formula:UBr3,spaceGroup:P6_3/m,id:mp-23255} |
| RD_317246296637_000 | computation | Reference Data From Materials Project: {formula:CsMgF3,spaceGroup:Pm-3m,id:mp-8401} |
| RD_317260561408_000 | computation | Reference Data From Materials Project: {formula:Nd2Zr3(MoO4)9,spaceGroup:R-3c,id:mp-704125} |
| RD_317261377770_000 | computation | Reference Data From Materials Project: {formula:Nb3Te,spaceGroup:Pm-3n,id:mp-570751} |
| RD_317270258517_000 | computation | Reference Data From Materials Project: {formula:SmAg3,spaceGroup:Fm-3m,id:mp-862736} |
| RD_317309034173_000 | computation | Reference Data From Materials Project: {formula:KTeO2F,spaceGroup:P2_1/c,id:mp-557231} |
| RD_317341991947_000 | computation | Reference Data From Materials Project: {formula:Li4VCr3O8,spaceGroup:P2/m,id:mp-776615} |
| RD_317365026345_000 | computation | Reference Data From Materials Project: {formula:Mn3NiO8,spaceGroup:R-3m,id:mp-773296} |
| RD_317392634913_000 | computation | Reference Data From Materials Project: {formula:DyHO2,spaceGroup:P6_3/mmc,id:mp-755252} |
| RD_317405528488_000 | computation | Reference Data From Materials Project: {formula:LiCoOF2,spaceGroup:P-1,id:mp-849507} |
| RD_317409561816_000 | computation | Reference Data From Materials Project: {formula:YbCdHg2,spaceGroup:Fm-3m,id:mp-865742} |
| RD_317413710141_000 | computation | Reference Data From Materials Project: {formula:S,spaceGroup:Fddd,id:mp-77} |
| RD_317427295170_000 | computation | Reference Data From Materials Project: {formula:Li2VF7,spaceGroup:Pnma,id:mp-762787} |
| RD_317432313099_000 | computation | Reference Data From Materials Project: {formula:ScAlPd2,spaceGroup:Fm-3m,id:mp-16524} |
| RD_317476634827_000 | computation | Reference Data From Materials Project: {formula:BN,spaceGroup:F-43m,id:mp-1639} |
| RD_317481785559_000 | computation | Reference Data From Materials Project: {formula:EuMn2O5,spaceGroup:Pmcb,id:mp-622520} |
| RD_317517566376_000 | computation | Reference Data From Materials Project: {formula:SrLa2O4,spaceGroup:Fd-3m,id:mp-754211} |
| RD_317522390577_000 | computation | Reference Data From Materials Project: {formula:Ba2TmRuO6,spaceGroup:Fm-3m,id:mp-12729} |
| RD_317524280096_000 | computation | Reference Data From Materials Project: {formula:Li2AgF5,spaceGroup:Cmcm,id:mp-758134} |
| RD_317563344235_000 | computation | Reference Data From Materials Project: {formula:Li2Pd,spaceGroup:P6/mmm,id:mp-728} |
| RD_317566879357_000 | computation | Reference Data From Materials Project: {formula:V3O5,spaceGroup:Cc,id:mp-714911} |
| RD_317567828623_000 | computation | Reference Data From Materials Project: {formula:NaSr9Fe5(MoO6)5,spaceGroup:C2,id:mp-706231} |
| RD_317572524129_000 | computation | Reference Data From Materials Project: {formula:Ba6Na2Mn2Ru2O17,spaceGroup:P6_3/mmc,id:mp-561784} |
| RD_317582821852_000 | computation | Reference Data From Materials Project: {formula:Eu(SiIr)2,spaceGroup:I4/mmm,id:mp-21849} |
| RD_317604675570_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_606692607796_000 and ClusterEnergyAndForces_4atom_Si__TE_606692607796_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_317628188571_000 | computation | Reference Data From Materials Project: {formula:CrRh3,spaceGroup:Pm-3m,id:mp-12585} |
| RD_317648823999_000 | computation | Reference Data From Materials Project: {formula:Li3V3P8O29,spaceGroup:C2,id:mp-766675} |
| RD_317665243037_000 | computation | Reference Data From Materials Project: {formula:ErAl2Ni,spaceGroup:Cmcm,id:mp-31182} |
| RD_317684321423_000 | computation | Reference Data From Materials Project: {formula:LiSnRh2,spaceGroup:Fm-3m,id:mp-864784} |
| RD_317684343581_000 | computation | Reference Data From Materials Project: {formula:AgO,spaceGroup:Cccm,id:mp-499} |
| RD_317689421154_000 | computation | Reference Data From Materials Project: {formula:PrSb,spaceGroup:P4/mmm,id:mp-1644} |
| RD_317723885462_000 | computation | Reference Data From Materials Project: {formula:TiVTc2,spaceGroup:Fm-3m,id:mp-865914} |
| RD_317731651172_000 | computation | Reference Data From Materials Project: {formula:Mn7F18,spaceGroup:P-1,id:mp-765911} |
| RD_317732486052_000 | computation | Reference Data From Materials Project: {formula:CeYMg2,spaceGroup:Fm-3m,id:mp-866045} |
| RD_317735617919_000 | computation | Reference Data From Materials Project: {formula:La2Cd2O5,spaceGroup:Pnma,id:mp-770847} |
| RD_317739945423_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5CoO12,spaceGroup:C2,id:mp-771545} |
| RD_317746816440_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Fm-3c,id:mp-558931} |
| RD_317747746967_000 | computation | AlSi in AFLOW crystal prototype A4B19_aP46_1_8a_38a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_317758257502_000 | computation | Reference Data From Materials Project: {formula:Rb2CoS2,spaceGroup:Imcb,id:mp-8766} |
| RD_317759166338_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_317773342682_000 | computation | Reference Data From Materials Project: {formula:Ba3Si5O13,spaceGroup:P2_1/c,id:mp-29223} |
| RD_317782255601_000 | computation | Reference Data From Materials Project: {formula:Li4Mn5Cu3O16,spaceGroup:Cm,id:mp-761365} |
| RD_317808498085_000 | computation | Reference Data From Materials Project: {formula:BaNiF4,spaceGroup:Ccm2_1,id:mp-555321} |
| RD_317830744651_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_317850968840_000 | computation | Reference Data From Materials Project: {formula:Nd3PbN,spaceGroup:Pm-3m,id:mp-19778} |
| RD_317853997318_000 | computation | Reference Data From Materials Project: {formula:Ac2GePd,spaceGroup:Fm-3m,id:mp-867241} |
| RD_317858943501_000 | computation | Reference Data From Materials Project: {formula:Li3FeS3,spaceGroup:P2_1/c,id:mp-768214} |
| RD_317866056315_000 | computation | Reference Data From Materials Project: {formula:LiAl(SiO3)2,spaceGroup:P2_1/c,id:mp-542874} |
| RD_317878646985_000 | computation | Reference Data From Materials Project: {formula:FeSb(PO4)2,spaceGroup:P2_1/m,id:mp-868648} |
| RD_317911061360_000 | computation | Reference Data From Materials Project: {formula:Li3Ag2F5,spaceGroup:P1,id:mp-759449} |
| RD_317912814226_000 | computation | Reference Data From Materials Project: {formula:CuAsSe,spaceGroup:Pcan,id:mp-574367} |
| RD_317913116423_000 | computation | Reference Data From Materials Project: {formula:Nb(SeBr)2,spaceGroup:P-1,id:mp-541667} |
| RD_317916828119_000 | computation | Reference Data From Materials Project: {formula:LiNi4(P2O7)3,spaceGroup:P2_1/c,id:mp-779757} |
| RD_317922990999_000 | computation | Reference Data From Materials Project: {formula:Rb2FeI4,spaceGroup:P2_1/m,id:mp-581600} |
| RD_317925473726_000 | computation | Reference Data From Materials Project: {formula:LiFePCO7,spaceGroup:P1,id:mp-770077} |
| RD_317927001339_000 | computation | Reference Data From Materials Project: {formula:LaMn7O12,spaceGroup:Im3,id:mp-567029} |
| RD_317929983891_000 | computation | Reference Data From Materials Project: {formula:Mg2BiPO6,spaceGroup:Pmcn,id:mp-558660} |
| RD_317930658455_000 | computation | Reference Data From Materials Project: {formula:SrLiH3,spaceGroup:Pm-3m,id:mp-24419} |
| RD_317942219562_000 | computation | Reference Data From Materials Project: {formula:PaI3,spaceGroup:P6_3/mmc,id:mp-862851} |
| RD_317956541892_000 | computation | Reference Data From Materials Project: {formula:Li2Fe3F8,spaceGroup:Pnmn,id:mp-776657} |
| RD_317956758867_000 | computation | Reference Data From Materials Project: {formula:Tb6O11,spaceGroup:P-1,id:mp-16302} |
| RD_317970316891_000 | computation | Reference Data From Materials Project: {formula:LiMn6PO12,spaceGroup:I4_1/acd,id:mp-540121} |
| RD_317979279319_000 | computation | Reference Data From Materials Project: {formula:BaF2,spaceGroup:Fm-3m,id:mp-1029} |
| RD_317991341962_000 | computation | Reference Data From Materials Project: {formula:Na2CS3,spaceGroup:C2/c,id:mp-28810} |
| RD_317995085322_000 | computation | Reference Data From Materials Project: {formula:Ho2(SeO3)3,spaceGroup:P-1,id:mp-769014} |
| RD_318017085478_000 | computation | Reference Data From Materials Project: {formula:DyFeH8C6(N3O2)2,spaceGroup:Cmcm,id:mp-745208} |
| RD_318018937264_000 | computation | Reference Data From Materials Project: {formula:Te2MoCl12,spaceGroup:R-3,id:mp-541756} |
| RD_318019713863_000 | computation | Reference Data From Materials Project: {formula:LiSmAlF6,spaceGroup:P6_322,id:mp-8315} |
| RD_318062877474_000 | computation | Reference Data From Materials Project: {formula:Nb3S5,spaceGroup:P1,id:mp-32983} |
| RD_318071019770_000 | computation | Reference Data From Materials Project: {formula:MnCo2Si,spaceGroup:Fm-3m,id:mp-4492} |
| RD_318071878213_000 | computation | Reference Data From Materials Project: {formula:TmAgTe2,spaceGroup:P-3m1,id:mp-12953} |
| RD_318079147036_000 | computation | Reference Data From Materials Project: {formula:YbNaP2O7,spaceGroup:P2_1/c,id:mp-560074} |
| RD_318080802939_000 | computation | Reference Data From Materials Project: {formula:Na3Ti2(PO4)3,spaceGroup:R-3,id:mp-761046} |
| RD_318110947914_000 | computation | Reference Data From Materials Project: {formula:Y2MnNiO6,spaceGroup:P2_1/c,id:mp-19192} |
| RD_318116862936_000 | computation | Reference Data From Materials Project: {formula:Li5VO4F,spaceGroup:Cm,id:mp-765359} |
| RD_318138255492_000 | computation | Reference Data From Materials Project: {formula:CaAlSi,spaceGroup:P-6m2,id:mp-3173} |
| RD_318142534079_000 | computation | Reference Data From Materials Project: {formula:Li3Al2FeO6,spaceGroup:P2_1/c,id:mp-770589} |
| RD_318149134854_000 | computation | Reference Data From Materials Project: {formula:VH8C2NO3,spaceGroup:P-1,id:mp-746681} |
| RD_318156106678_000 | computation | Reference Data From Materials Project: {formula:PaAlAu2,spaceGroup:Fm-3m,id:mp-864780} |
| RD_318156722618_000 | computation | Reference Data From Materials Project: {formula:BaBSbS4,spaceGroup:Pnma,id:mp-866301} |
| RD_318173651727_000 | computation | ClK in AFLOW crystal prototype AB_cP2_221_a_b (CsCl). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_318176316616_000 | computation | Reference Data From Materials Project: {formula:ScSnPt,spaceGroup:P-62c,id:mp-18198} |
| RD_318177885745_000 | computation | Reference Data From Materials Project: {formula:PuB4,spaceGroup:P4/mbm,id:mp-20467} |
| RD_318178748231_000 | computation | Reference Data From Materials Project: {formula:LiH2BrO5,spaceGroup:C2/c,id:mp-695992} |
| RD_318195679846_000 | computation | Reference Data From Materials Project: {formula:MnSiRu2,spaceGroup:Fm-3m,id:mp-864966} |
| RD_318212321415_000 | computation | Reference Data From Materials Project: {formula:Nb3Te4,spaceGroup:P6_3/m,id:mp-7564} |
| RD_318250731607_000 | computation | Reference Data From Materials Project: {formula:ZrCo,spaceGroup:Pm-3m,id:mp-2283} |
| RD_318253214836_000 | computation | Reference Data From Materials Project: {formula:Na4NiO4,spaceGroup:Pc,id:mp-779378} |
| RD_318298092059_000 | computation | Reference Data From Materials Project: {formula:SmFe5,spaceGroup:P6/mmm,id:mp-1566} |
| RD_318303048901_000 | computation | Reference Data From Materials Project: {formula:KSiTc2,spaceGroup:F-43m,id:mp-631318} |
| RD_318303538044_000 | computation | Reference Data From Materials Project: {formula:BaP2(HO)4,spaceGroup:Ccce,id:mp-642646} |
| RD_318321467377_000 | computation | Reference Data From Materials Project: {formula:Li2LaTa2O7,spaceGroup:I4/mmm,id:mp-15901} |
| RD_318335279559_000 | computation | Reference Data From Materials Project: {formula:Li2MgMn3O8,spaceGroup:R-3m,id:mp-771629} |
| RD_318365960731_000 | computation | Reference Data From Materials Project: {formula:W10O29,spaceGroup:P2/m,id:mp-555822} |
| RD_318381872084_000 | computation | Reference Data From Materials Project: {formula:Re3Ni,spaceGroup:P6_3/mmc,id:mp-862604} |
| RD_318384907284_000 | computation | Reference Data From Materials Project: {formula:Fe2B4Mo,spaceGroup:Immm,id:mp-15722} |
| RD_318386843265_000 | computation | Reference Data From Materials Project: {formula:Mo3S3Br,spaceGroup:R-3,id:mp-29231} |
| RD_318389544973_000 | computation | Reference Data From Materials Project: {formula:TmAg(PSe3)2,spaceGroup:P-31c,id:mp-13385} |
| RD_318393691591_000 | computation | Reference Data From Materials Project: {formula:LiMnPO4,spaceGroup:Pc,id:mp-868128} |
| RD_318416103041_000 | computation | Reference Data From Materials Project: {formula:Li4Ti7O16,spaceGroup:Cm,id:mp-762351} |
| RD_318445846107_000 | computation | Reference Data From Materials Project: {formula:Na5ScH4(C2O7)2,spaceGroup:P-42_1c,id:mp-24144} |
| RD_318452851757_000 | computation | Reference Data From Materials Project: {formula:NaOsSe2,spaceGroup:F-43m,id:mp-631344} |
| RD_318464414236_000 | computation | Reference Data From Materials Project: {formula:LiZnAs,spaceGroup:F-43m,id:mp-9124} |
| RD_318478573834_000 | computation | Reference Data From Materials Project: {formula:CdSe,spaceGroup:P6_3mc,id:mp-1070} |
| RD_318481647516_000 | computation | Reference Data From Materials Project: {formula:SiNiH12(OF)6,spaceGroup:R-3,id:mp-40144} |
| RD_318490470396_000 | computation | Reference Data From Materials Project: {formula:Cr3Ni(PO4)6,spaceGroup:R3,id:mp-774406} |
| RD_318500442536_000 | computation | Reference Data From Materials Project: {formula:HoErO3,spaceGroup:P6_3cm,id:mp-770415} |
| RD_318505786272_000 | computation | Reference Data From Materials Project: {formula:Li3B2SbO6,spaceGroup:P2_1/c,id:mp-770290} |
| RD_318511231525_000 | computation | Reference Data From Materials Project: {formula:Y5Tm11O24,spaceGroup:C2,id:mp-759638} |
| RD_318563308573_000 | computation | Reference Data From Materials Project: {formula:Li2CoBO4,spaceGroup:Pmnb,id:mp-771049} |
| RD_318571500106_000 | computation | Reference Data From Materials Project: {formula:Ba3(AlN2)2,spaceGroup:Pnna,id:mp-17133} |
| RD_318587781508_000 | computation | Reference Data From Materials Project: {formula:NdH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-543032} |
| RD_318595426856_000 | computation | Reference Data From Materials Project: {formula:Br,spaceGroup:Ccme,id:mp-23154} |
| RD_318603125665_000 | computation | Reference Data From Materials Project: {formula:Co2Sn,spaceGroup:P6_3/mmc,id:mp-571365} |
| RD_318604483620_000 | computation | Reference Data From Materials Project: {formula:Na3(W2O3)2,spaceGroup:Im2m,id:mp-37950} |
| RD_318651323714_000 | computation | MgO in AFLOW crystal prototype AB_hP4_194_c_d (metal-nitride; Al1N1, ICSD #163950). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_318657824022_000 | computation | Reference Data From Materials Project: {formula:Co2(GeTe)3,spaceGroup:R-3,id:mp-2994} |
| RD_318665188167_000 | computation | Reference Data From Materials Project: {formula:Sb,spaceGroup:Im-3m,id:mp-7761} |
| RD_318709622540_000 | computation | Reference Data From Materials Project: {formula:H5ClO6,spaceGroup:P2_12_12_1,id:mp-626219} |
| RD_318713293633_000 | computation | Reference Data From Materials Project: {formula:K3GeTe3,spaceGroup:C2/c,id:mp-27331} |
| RD_318717300301_000 | computation | Reference Data From Materials Project: {formula:Ho2Cu(B2O5)2,spaceGroup:P2_1/c,id:mp-18259} |
| RD_318717914934_000 | computation | Reference Data From Materials Project: {formula:YCdPt2,spaceGroup:Fm-3m,id:mp-865524} |
| RD_318732121279_000 | computation | Reference Data From Materials Project: {formula:Li4P2O7,spaceGroup:P2_1/c,id:mp-554577} |
| RD_318736737934_000 | computation | Reference Data From Materials Project: {formula:Li2Ti(BO3)2,spaceGroup:P2_1/c,id:mp-759926} |
| RD_318749554005_000 | computation | Reference Data From Materials Project: {formula:K2Fe2(SO4)3,spaceGroup:P2_13,id:mp-944271} |
| RD_318770972275_000 | computation | Reference Data From Materials Project: {formula:VO2,spaceGroup:P-1,id:mp-714931} |
| RD_318771678893_000 | computation | Reference Data From Materials Project: {formula:Sr3GeO5,spaceGroup:I4cm,id:mp-771411} |
| RD_318801240677_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_531345476643_000 and ClusterEnergyAndForces_6atom_Si__TE_531345476643_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_318811752989_000 | computation | Reference Data From Materials Project: {formula:Ba3(PSe4)2,spaceGroup:P2_1/c,id:mp-571415} |
| RD_318822721592_000 | computation | Reference Data From Materials Project: {formula:MnNiAs,spaceGroup:F-43m,id:mp-510613} |
| RD_318847889652_000 | computation | Reference Data From Materials Project: {formula:Ba9La9Cu9Ru9O46,spaceGroup:P1,id:mp-677030} |
| RD_318849636855_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_045208539369_000 and ClusterEnergyAndForces_5atom_Si__TE_045208539369_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_318899644563_000 | computation | Reference Data From Materials Project: {formula:SF6,spaceGroup:C2/m,id:mp-975} |
| RD_318902480759_000 | computation | Reference Data From Materials Project: {formula:Os3C10SO10,spaceGroup:P-1,id:mp-621927} |
| RD_318902742758_000 | computation | Reference Data From Materials Project: {formula:EuMn4(CuO4)3,spaceGroup:Im3,id:mp-641487} |
| RD_318913481365_000 | computation | Reference Data From Materials Project: {formula:LiMnF3,spaceGroup:P-3,id:mp-763495} |
| RD_318922171291_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_318941515749_000 | computation | CSi 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_318957826229_000 | computation | Reference Data From Materials Project: {formula:Eu(AsRu)2,spaceGroup:I4/mmm,id:mp-4050} |
| RD_318963188941_000 | computation | Reference Data From Materials Project: {formula:La23Cd4Pt7,spaceGroup:P6_3mc,id:mp-567446} |
| RD_318993949089_000 | computation | Reference Data From Materials Project: {formula:K3Cu3P2,spaceGroup:R-3m,id:mp-7439} |
| RD_318998165170_000 | computation | Reference Data From Materials Project: {formula:Li3BiS3,spaceGroup:R3c,id:mp-753677} |
| RD_319003434212_000 | computation | Reference Data From Materials Project: {formula:LiMn2O3F,spaceGroup:Pbn2_1,id:mp-766794} |
| RD_319030291444_000 | computation | Reference Data From Materials Project: {formula:Na14Cu2O9,spaceGroup:P-3,id:mp-778419} |
| RD_319041623295_000 | computation | Reference Data From Materials Project: {formula:Ti2In5,spaceGroup:P4/mbm,id:mp-637377} |
| RD_319067828732_000 | computation | Reference Data From Materials Project: {formula:EuK(WO4)2,spaceGroup:C2/c,id:mp-640227} |
| RD_319083103934_000 | computation | Reference Data From Materials Project: {formula:Li10Fe5Co3O16,spaceGroup:P1,id:mp-763869} |
| RD_319084911346_000 | computation | Reference Data From Materials Project: {formula:Fe7(OF3)3,spaceGroup:P1,id:mp-781010} |
| RD_319088468919_000 | computation | Reference Data From Materials Project: {formula:ThI3,spaceGroup:Cccm,id:mp-540904} |
| RD_319103678783_000 | computation | Reference Data From Materials Project: {formula:TiCuHg2,spaceGroup:F-43m,id:mp-11882} |
| RD_319141734269_000 | computation | Reference Data From Materials Project: {formula:Ba4I6O,spaceGroup:P6_3mc,id:mp-29909} |
| RD_319162550581_000 | computation | Reference Data From Materials Project: {formula:LiGe,spaceGroup:I4_1/amd,id:mp-8490} |
| RD_319170552502_000 | computation | Reference Data From Materials Project: {formula:LiZr2(PO4)3,spaceGroup:C2,id:mp-681439} |
| RD_319185341193_000 | computation | Reference Data From Materials Project: {formula:Co19Te34,spaceGroup:P-1,id:mp-684822} |
| RD_319205061145_000 | computation | OTa in AFLOW crystal prototype A5B2_mC14_5_a2c_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_319217340522_000 | computation | Reference Data From Materials Project: {formula:TlIn(MoO4)2,spaceGroup:Pmcn,id:mp-605771} |
| RD_319238841366_000 | computation | Reference Data From Materials Project: {formula:UB12,spaceGroup:Fm-3m,id:mp-22319} |
| RD_319241388343_000 | computation | Reference Data From Materials Project: {formula:Co2OF3,spaceGroup:Cm2m,id:mp-763928} |
| RD_319246651992_000 | computation | Reference Data From Materials Project: {formula:KTl2MoF6,spaceGroup:Fm-3m,id:mp-560959} |
| RD_319253294469_000 | computation | Reference Data From Materials Project: {formula:DyMgIn,spaceGroup:P-62m,id:mp-20573} |
| RD_319273182522_000 | computation | Reference Data From Materials Project: {formula:Pb3(ClO)2,spaceGroup:Pmcn,id:mp-510030} |
| RD_319286405282_000 | computation | Reference Data From Materials Project: {formula:MoS2,spaceGroup:R3m,id:mp-1434} |
| RD_319289336078_000 | computation | Reference Data From Materials Project: {formula:Li2MnFe(BO3)2,spaceGroup:Pm,id:mp-779272} |
| RD_319301581195_000 | computation | Reference Data From Materials Project: {formula:RbS,spaceGroup:P-62m,id:mp-9062} |
| RD_319304246533_000 | computation | Reference Data From Materials Project: {formula:Ho2Ge2O7,spaceGroup:P-1,id:mp-768281} |
| RD_319327354596_000 | computation | Reference Data From Materials Project: {formula:HfSiCu,spaceGroup:Pmnb,id:mp-22489} |
| RD_319328471088_000 | computation | Reference Data From Materials Project: {formula:ZrH14C2(N4F3)2,spaceGroup:P2_1/c,id:mp-722263} |
| RD_319330711918_000 | computation | Reference Data From Materials Project: {formula:Tb2Mo2O7,spaceGroup:Fd-3m,id:mp-19200} |
| RD_319336181562_000 | computation | Sn in AFLOW crystal prototype A_tI4_141_a (betaSn). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_319362549192_000 | computation | Reference Data From Materials Project: {formula:LiTiRe,spaceGroup:F-43m,id:mp-631319} |
| RD_319372225545_000 | computation | Reference Data From Materials Project: {formula:Li3Mn2(SiO4)2,spaceGroup:Pc,id:mp-778631} |
| RD_319410062537_000 | computation | Reference Data From Materials Project: {formula:Gd3(MnC3)2,spaceGroup:P6_3/m,id:mp-28826} |
| RD_319434383106_000 | computation | Reference Data From Materials Project: {formula:Al2CuO4,spaceGroup:Cm,id:mp-532426} |
| RD_319442485283_000 | computation | CeO in AFLOW crystal prototype AB2_cF12_225_a_c (CaF2). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_319465616493_000 | computation | Reference Data From Materials Project: {formula:CsKNaLi13(SiO4)4,spaceGroup:C2/m,id:mp-720245} |
| RD_319477131633_000 | computation | Reference Data From Materials Project: {formula:PbSeO4,spaceGroup:P2_1/c,id:mp-22342} |
| RD_319524042028_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_319541060015_000 | computation | Reference Data From Materials Project: {formula:As2P2S7,spaceGroup:P2_1/c,id:mp-540883} |
| RD_319542560954_000 | computation | Reference Data From Materials Project: {formula:La2AgIr,spaceGroup:Fm-3m,id:mp-862293} |
| RD_319555950246_000 | computation | Reference Data From Materials Project: {formula:InCl,spaceGroup:P2_13,id:mp-23276} |
| RD_319560258904_000 | computation | Reference Data From Materials Project: {formula:SnSe,spaceGroup:Ccmm,id:mp-2168} |
| RD_319565204197_000 | computation | Reference Data From Materials Project: {formula:NaNdPCO7,spaceGroup:P2_1,id:mp-767688} |
| RD_319585063203_000 | computation | Reference Data From Materials Project: {formula:TcO2F3,spaceGroup:P-1,id:mp-28804} |
| RD_319586253506_000 | computation | Reference Data From Materials Project: {formula:Fe2H11(SeO5)3,spaceGroup:P2_1/c,id:mp-766654} |
| RD_319587633158_000 | computation | Reference Data From Materials Project: {formula:GdCdPd2,spaceGroup:Fm-3m,id:mp-866034} |
| RD_319603626114_000 | computation | Reference Data From Materials Project: {formula:KPPbS4,spaceGroup:Pcmn,id:mp-638150} |
| RD_319604410303_000 | computation | Reference Data From Materials Project: {formula:Tm2RuRh,spaceGroup:Fm-3m,id:mp-866122} |
| RD_319606598622_000 | computation | Reference Data From Materials Project: {formula:Li6V3P8O29,spaceGroup:Cc,id:mp-540503} |
| RD_319621789100_000 | computation | Reference Data From Materials Project: {formula:U3Ag6Mo5O27,spaceGroup:C2/c,id:mp-565943} |
| RD_319641524583_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:Cm2m,id:mp-561181} |
| RD_319657445611_000 | computation | Reference Data From Materials Project: {formula:CoBW,spaceGroup:Pmnb,id:mp-22759} |
| RD_319660059014_000 | computation | InN in AFLOW crystal prototype AB_hP4_186_b_b (Wurtzite). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_319669065017_000 | computation | Reference Data From Materials Project: {formula:Sr11(MgSi5)2,spaceGroup:C2/m,id:mp-573908} |
| RD_319684299600_000 | computation | Reference Data From Materials Project: {formula:Sm2Si2O7,spaceGroup:P-1,id:mp-17235} |
| RD_319693529261_000 | computation | Reference Data From Materials Project: {formula:Rb2CdO2,spaceGroup:Pnab,id:mp-28364} |
| RD_319699022163_000 | computation | Reference Data From Materials Project: {formula:Ti(Bi3O5)4,spaceGroup:I23,id:mp-23494} |
| RD_319702328811_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_319703894730_000 | computation | Reference Data From Materials Project: {formula:Co7(SbO6)2,spaceGroup:C2/c,id:mp-705595} |
| RD_319709765997_000 | computation | Reference Data From Materials Project: {formula:Dy2IrRh,spaceGroup:Fm-3m,id:mp-864999} |
| RD_319711590958_000 | computation | Reference Data From Materials Project: {formula:MgH8(IO5)2,spaceGroup:P2_1/c,id:mp-24566} |
| RD_319718856614_000 | computation | Reference Data From Materials Project: {formula:Li3Mo3(PO4)4,spaceGroup:P2_1,id:mp-32070} |
| RD_319740369438_000 | computation | Reference Data From Materials Project: {formula:Li3Co3(PO4)4,spaceGroup:P2_1,id:mp-31614} |
| RD_319759746143_000 | computation | Reference Data From Materials Project: {formula:La5Mn5O18,spaceGroup:P1,id:mp-690531} |
| RD_319760397032_000 | computation | Reference Data From Materials Project: {formula:BaLa2TiCr2O9,spaceGroup:Cmmm,id:mp-41732} |
| RD_319769477078_000 | computation | Reference Data From Materials Project: {formula:Sr2FeMoO6,spaceGroup:Fm-3m,id:mp-19127} |
| RD_319771453392_000 | computation | Reference Data From Materials Project: {formula:Mg(InS2)2,spaceGroup:Fd-3m,id:mp-20493} |
| RD_319789842175_000 | computation | CrO in AFLOW crystal prototype A8B21_aP29_2_4i_a10i. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique 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_319816209830_000 | computation | Reference Data From Materials Project: {formula:NaZr2PdF11,spaceGroup:C2/m,id:mp-16291} |
| RD_319831420211_000 | computation | Reference Data From Materials Project: {formula:Sc6FeSb2,spaceGroup:P-62m,id:mp-11201} |
| RD_319836493637_000 | computation | Reference Data From Materials Project: {formula:V2Ni(PO5)2,spaceGroup:P2_1/c,id:mp-646579} |
| RD_319841543889_000 | computation | Reference Data From Materials Project: {formula:WO3,spaceGroup:Im3,id:mp-771798} |
| RD_319841593219_000 | computation | Reference Data From Materials Project: {formula:Fe2Co(PO4)3,spaceGroup:R-3c,id:mp-761762} |
| RD_319885377368_000 | computation | Reference Data From Materials Project: {formula:LaSi3Ir,spaceGroup:I4mm,id:mp-2914} |
| RD_319900232778_000 | computation | Reference Data From Materials Project: {formula:RbTe6,spaceGroup:C2/c,id:mp-28878} |
| RD_319902035143_000 | computation | Reference Data From Materials Project: {formula:CeAl3Pd2,spaceGroup:P6/mmm,id:mp-4785} |
| RD_319914306769_000 | computation | Reference Data From Materials Project: {formula:HfMnTl,spaceGroup:F-43m,id:mp-631324} |
| RD_319944801394_000 | computation | Reference Data From Materials Project: {formula:UCo3B2,spaceGroup:P6/mmm,id:mp-10056} |
| RD_320023310956_000 | computation | Reference Data From Materials Project: {formula:RbMnF3,spaceGroup:Pm-3m,id:mp-558749} |
| RD_320054787638_000 | computation | Reference Data From Materials Project: {formula:Te4As2S5(OF6)2,spaceGroup:P2_1/c,id:mp-651154} |
| RD_320055332905_000 | computation | Reference Data From Materials Project: {formula:H2,spaceGroup:Fm-3m,id:mp-634659} |
| RD_320084286864_000 | computation | Reference Data From Materials Project: {formula:Ti3Se4,spaceGroup:P6_3/m,id:mp-9227} |
| RD_320085176170_000 | computation | Reference Data From Materials Project: {formula:Nd2C3,spaceGroup:I-43d,id:mp-1800} |
| RD_320090024418_000 | computation | Reference Data From Materials Project: {formula:ZnS,spaceGroup:P6_3mc,id:mp-561258} |
| RD_320113739295_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_320122434011_000 | computation | Reference Data From Materials Project: {formula:LiVF5,spaceGroup:P2_1/c,id:mp-850149} |
| RD_320130819563_000 | computation | Reference Data From Materials Project: {formula:Na2Cu(PO3)4,spaceGroup:C2/c,id:mp-557171} |
| RD_320142747372_000 | computation | Reference Data From Materials Project: {formula:SrVZnP2O9,spaceGroup:Pcab,id:mp-555402} |
| RD_320163847597_000 | computation | Reference Data From Materials Project: {formula:Ca7Cu17O24,spaceGroup:Pmm2,id:mp-765523} |
| RD_320173876534_000 | computation | Reference Data From Materials Project: {formula:Cd(CO2)2,spaceGroup:P2_1/c,id:mp-555064} |
| RD_320183578156_000 | computation | Reference Data From Materials Project: {formula:Ti2TcPt,spaceGroup:Fm-3m,id:mp-865928} |
| RD_320188498460_000 | computation | Reference Data From Materials Project: {formula:Ce3Sn,spaceGroup:Pm-3m,id:mp-20735} |
| RD_320189693117_000 | computation | Reference Data From Materials Project: {formula:RbCuC2,spaceGroup:P4_2/mmc,id:mp-5425} |
| RD_320201287070_000 | computation | Reference Data From Materials Project: {formula:V3Ga,spaceGroup:Pm-3n,id:mp-22568} |
| RD_320204701273_000 | computation | Reference Data From Materials Project: {formula:HoMnO3,spaceGroup:P6_3cm,id:mp-19056} |
| RD_320238595416_000 | computation | FePt in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_320245444003_000 | computation | Reference Data From Materials Project: {formula:Li2Ti3CoO8,spaceGroup:P2_13,id:mp-768110} |
| RD_320253968852_000 | computation | Reference Data From Materials Project: {formula:AsS3(ClF2)3,spaceGroup:P-1,id:mp-23112} |
| RD_320263018395_000 | computation | Reference Data From Materials Project: {formula:CrHSe3O8,spaceGroup:P2_1/c,id:mp-761708} |
| RD_320272125177_000 | computation | Reference Data From Materials Project: {formula:CsI,spaceGroup:Fm-3m,id:mp-614603} |
| RD_320277063986_000 | computation | Reference Data From Materials Project: {formula:TmInAg2,spaceGroup:Fm-3m,id:mp-569440} |
| RD_320277765151_000 | computation | Reference Data From Materials Project: {formula:Ca3AsCl3,spaceGroup:Pm-3m,id:mp-28069} |
| RD_320287075521_000 | computation | Reference Data From Materials Project: {formula:HfGeTe4,spaceGroup:Cmc2_1,id:mp-567817} |
| RD_320293346861_000 | computation | AlNb in AFLOW crystal prototype AB2_tP30_136_ai_fij. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_320305889211_000 | computation | Reference Data From Materials Project: {formula:Y3(AlNi3)2,spaceGroup:Im-3m,id:mp-4577} |
| RD_320306579477_000 | computation | Reference Data From Materials Project: {formula:Sr3(GeP2)2,spaceGroup:P2_1/c,id:mp-18351} |
| RD_320310603614_000 | computation | Reference Data From Materials Project: {formula:Li2HfO3,spaceGroup:C2/c,id:mp-755352} |
| RD_320324456581_000 | computation | Reference Data From Materials Project: {formula:Na2Mn2O3,spaceGroup:P2_1/c,id:mp-769934} |
| RD_320342522784_000 | computation | CaZn in AFLOW crystal prototype AB11_tI48_141_b_aci (BaCd11). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_320343841322_000 | computation | Reference Data From Materials Project: {formula:Zn(HO)2,spaceGroup:P1,id:mp-625279} |
| RD_320347913970_000 | computation | Reference Data From Materials Project: {formula:Mg3Ag,spaceGroup:P6_3/mmc,id:mp-864952} |
| RD_320362022345_000 | computation | Reference Data From Materials Project: {formula:Be3P2(H2O5)2,spaceGroup:C2/c,id:mp-24674} |
| RD_320397093765_000 | computation | Reference Data From Materials Project: {formula:EuRh3C,spaceGroup:Pm-3m,id:mp-21076} |
| RD_320408183587_000 | computation | Reference Data From Materials Project: {formula:NaLuS2,spaceGroup:R-3m,id:mp-9035} |
| RD_320421721234_000 | computation | Reference Data From Materials Project: {formula:Al2FeCo,spaceGroup:Fm-3m,id:mp-862691} |
| RD_320450131425_000 | computation | Reference Data From Materials Project: {formula:Co3(PO4)4,spaceGroup:P1,id:mp-540169} |
| RD_320461776324_000 | computation | In in AFLOW crystal prototype A_tI2_139_a (In). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_320462298399_000 | computation | Reference Data From Materials Project: {formula:Ce6Ge9(BO15)2,spaceGroup:P2_1/c,id:mp-683922} |
| RD_320464071286_000 | computation | Reference Data From Materials Project: {formula:Dy3GaC,spaceGroup:Pm-3m,id:mp-20922} |
| RD_320492945446_000 | computation | Reference Data From Materials Project: {formula:Rb3BrO,spaceGroup:Pm-3m,id:mp-30055} |
| RD_320494148195_000 | computation | Reference Data From Materials Project: {formula:Ag2F3,spaceGroup:R-3c,id:mp-861945} |
| RD_320518711623_000 | computation | Reference Data From Materials Project: {formula:Tl3B3S10,spaceGroup:P-1,id:mp-17823} |
| RD_320542797836_000 | computation | Reference Data From Materials Project: {formula:Li2Nb(PO4)2,spaceGroup:Pc,id:mp-757793} |
| RD_320545312725_000 | computation | Reference Data From Materials Project: {formula:LiTi2(PO4)3,spaceGroup:P1,id:mp-772524} |
| RD_320548187157_000 | computation | Reference Data From Materials Project: {formula:CsCd(NO2)3,spaceGroup:Pm3,id:mp-22378} |
| RD_320553457726_000 | computation | Reference Data From Materials Project: {formula:UTlO3,spaceGroup:Pm-3m,id:mp-865322} |
| RD_320564501279_000 | computation | Reference Data From Materials Project: {formula:NaGeSbO5,spaceGroup:Pc2_1n,id:mp-8341} |
| RD_320571263169_000 | computation | FeW in AFLOW crystal prototype A2B_hP12_194_ah_f (MgZn2 Hexagonal Laves). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_320589419414_000 | computation | Reference Data From Materials Project: {formula:V3(O2F)2,spaceGroup:C2/m,id:mp-850979} |
| RD_320596261972_000 | computation | Reference Data From Materials Project: {formula:Na2CrNiF7,spaceGroup:Imcm,id:mp-566540} |
| RD_320605413468_000 | computation | Hg in AFLOW crystal prototype A_hR1_166_a. Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 0} |
| RD_320606122302_000 | computation | Reference Data From Materials Project: {formula:Li2Fe2(SiO3)3,spaceGroup:Pnma,id:mp-762534} |
| RD_320609418652_000 | computation | Reference Data From Materials Project: {formula:Nb3Ga,spaceGroup:Pm-3n,id:mp-2670} |
| RD_320619401645_000 | computation | Reference Data From Materials Project: {formula:BRh,spaceGroup:P6_3/mmc,id:mp-567164} |
| RD_320627605589_000 | computation | Reference Data From Materials Project: {formula:Mg(SbO3)2,spaceGroup:P4_2/mnm,id:mp-3653} |
| RD_320653925610_000 | computation | Reference Data From Materials Project: {formula:KGd2Cu(MoO4)4,spaceGroup:C2/c,id:mp-698120} |
| RD_320696173971_000 | experiment | Experimental data collected from reference material at the University of Minnesota. |
| RD_320711249556_000 | computation | Reference Data From Materials Project: {formula:SiC,spaceGroup:P6_3mc,id:mp-7140} |
| RD_320719881872_000 | computation | Reference Data From Materials Project: {formula:K2LiTi2(AsO5)2,spaceGroup:Pna2_1,id:mp-772826} |
| RD_320721734731_000 | computation | Reference Data From Materials Project: {formula:Sn2P2O7,spaceGroup:P-1,id:mp-554022} |
| RD_320734157312_000 | computation | ClRb 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_320752527495_000 | computation | Reference Data From Materials Project: {formula:LiCo2(PO4)3,spaceGroup:R-3c,id:mp-762308} |
| RD_320763074399_000 | computation | OP in AFLOW crystal prototype A5B2_oP28_62_3cd_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': 0} |
| RD_320778940764_000 | computation | Reference Data From Materials Project: {formula:Li3Mn3(PO4)4,spaceGroup:C2,id:mp-705468} |
| RD_320800183741_000 | computation | Reference Data From Materials Project: {formula:Ti3Mn3Cr2O16,spaceGroup:Cm,id:mp-770915} |
| RD_320819397278_000 | computation | Reference Data From Materials Project: {formula:ErCdCu4,spaceGroup:F-43m,id:mp-12008} |
| RD_320834024062_000 | computation | Reference Data From Materials Project: {formula:RbTeAu,spaceGroup:P6_3/mmc,id:mp-7025} |
| RD_320837901132_000 | computation | Reference Data From Materials Project: {formula:Ce6In5Pd12,spaceGroup:P6_3/mcm,id:mp-641689} |
| RD_320838628330_000 | computation | Reference Data From Materials Project: {formula:CsSn2Cl5,spaceGroup:I4/mcm,id:mp-30164} |
| RD_320844404840_000 | computation | Reference Data From Materials Project: {formula:La(P3Ru)4,spaceGroup:Im3,id:mp-15727} |
| RD_320847356802_000 | computation | Reference Data From Materials Project: {formula:KHg11,spaceGroup:Pm-3m,id:mp-11952} |
| RD_320848540234_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_320849960122_000 | computation | Reference Data From Materials Project: {formula:Li2(CoO2)3,spaceGroup:Cc,id:mp-763622} |
| RD_320856694997_000 | computation | Reference Data From Materials Project: {formula:LuH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540955} |
| RD_320859646915_000 | computation | Reference Data From Materials Project: {formula:BeO,spaceGroup:P6_3mc,id:mp-2542} |
| RD_320865219304_000 | computation | Reference Data From Materials Project: {formula:Rb4Cu5Cl9,spaceGroup:Pc,id:mp-29449} |
| RD_320900461131_000 | computation | Reference Data From Materials Project: {formula:Ca5Bi3,spaceGroup:Pcmn,id:mp-27145} |
| RD_320904251301_000 | computation | AuCu in AFLOW crystal prototype AB3_cP4_221_a_c (Cu3Au). Result of a density functional theory relaxation from the aflow.org repository. This is a nominally zero-stress calculation under the AFLOW standard, meaning that the maximum absolute stress component < 10 kbar. Full details of the original computation can be found in the aflow.org repository by referencing the Aflowlib Unique IDentifier (auid) listed in the content-origin field. Selected computational parameters (as defined on aflow.org/documentation) follow. {'dft_type': ['PAW_PBE'], 'ldau_type': 2} |
| RD_320914091144_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_320962222913_000 | computation | Reference Data From Materials Project: {formula:SiO2,spaceGroup:P6_3/mmc,id:mp-559740} |
| RD_320970428818_000 | computation | Reference Data From Materials Project: {formula:Dy2Sb2O7,spaceGroup:Fd-3m,id:mp-755316} |
| RD_320979828131_000 | computation | Reference Data From Materials Project: {formula:TbBa3Ru2O9,spaceGroup:P6_3/mmc,id:mp-6345} |
| RD_321023031036_000 | computation | Reference Data From Materials Project: {formula:KTeAu,spaceGroup:P6_3/mmc,id:mp-3553} |
| RD_321040977375_000 | computation | Reference Data From Materials Project: {formula:YBPt2,spaceGroup:P6_222,id:mp-5971} |
| RD_321051711729_000 | computation | Reference Data From Materials Project: {formula:Ba5Nb4O15,spaceGroup:P-3m1,id:mp-3563} |
| RD_321054851921_000 | computation | Reference Data From Materials Project: {formula:MnCuPd2,spaceGroup:Fm-3m,id:mp-864946} |
| RD_321074121747_000 | computation | Reference Data From Materials Project: {formula:Na2FeCuF7,spaceGroup:C2/c,id:mp-578795} |
| RD_321084790065_000 | computation | Reference Data From Materials Project: {formula:CoF3,spaceGroup:P321,id:mp-868627} |
| RD_321099773216_000 | computation | Reference Data From Materials Project: {formula:Cs4Sn2Au7,spaceGroup:R-3m,id:mp-510696} |
| RD_321110178691_000 | computation | Reference Data From Materials Project: {formula:Ba2VP2O9,spaceGroup:C2/c,id:mp-566252} |
| RD_321138046903_000 | computation | Reference Data From Materials Project: {formula:Sr(BO2)2,spaceGroup:Pa3,id:mp-8878} |
| RD_321138459856_000 | computation | Reference Data From Materials Project: {formula:Ba2Ti6N2O11,spaceGroup:Cm,id:mp-755526} |
| RD_321149277669_000 | computation | Reference Data From Materials Project: {formula:CaLaMg2,spaceGroup:Fm-3m,id:mp-861643} |
| RD_321153269777_000 | computation | Reference Data From Materials Project: {formula:NaCa3RuO6,spaceGroup:R-3c,id:mp-6281} |
| RD_321155999919_000 | computation | Reference Data From Materials Project: {formula:Si3Ag3(SnP3)2,spaceGroup:I-43m,id:mp-18310} |
| RD_321156274394_000 | computation | Reference Data From Materials Project: {formula:Ce10Ga5Cl4,spaceGroup:I4/mcm,id:mp-30276} |
| RD_321156908704_000 | computation | Reference Data From Materials Project: {formula:Al3Pd5,spaceGroup:Pmcb,id:mp-16523} |
| RD_321161549079_000 | computation | Reference Data From Materials Project: {formula:LaH18C3S3(O2F)9,spaceGroup:P6_3/m,id:mp-540953} |
| RD_321170514600_000 | computation | Reference Data From Materials Project: {formula:NbSnS2,spaceGroup:P6_3/mmc,id:mp-9586} |
| RD_321200556010_000 | computation | Reference Data From Materials Project: {formula:LiAsH6(OF2)3,spaceGroup:P6_3mc,id:mp-556562} |
| RD_321202573137_000 | computation | Reference Data From Materials Project: {formula:Ba4Na(BO3)3,spaceGroup:Ia-3d,id:mp-6575} |
| RD_321204931221_000 | computation | Reference Data From Materials Project: {formula:CaNiTe,spaceGroup:F-43m,id:mp-961667} |
| RD_321210818841_000 | computation | Reference Data From Materials Project: {formula:Tb5O9,spaceGroup:I-4,id:mp-780625} |
| RD_321213571668_000 | computation | Reference Data From Materials Project: {formula:NaMnPCO7,spaceGroup:P2_1,id:mp-769584} |
| RD_321221584136_000 | computation | Reference Data From Materials Project: {formula:Li5Fe5(SbO6)2,spaceGroup:C2,id:mp-771103} |
| RD_321230092900_000 | computation | Reference Data From Materials Project: {formula:BiTeIO3,spaceGroup:P2_1/c,id:mp-559332} |
| RD_321241239683_000 | computation | Reference Data From Materials Project: {formula:KO2,spaceGroup:C2/c,id:mp-21325} |
| RD_321295617111_000 | computation | Reference Data From Materials Project: {formula:Al2SiO5,spaceGroup:Pmnn,id:mp-4753} |
| RD_321298594452_000 | computation | Reference Data From Materials Project: {formula:Eu(PPd)2,spaceGroup:I4/mmm,id:mp-581754} |
| RD_321303875186_000 | computation | Reference Data From Materials Project: {formula:CoO,spaceGroup:F-43m,id:mp-24864} |
| RD_321305681890_000 | computation | Reference Data From Materials Project: {formula:EuHg,spaceGroup:Pm-3m,id:mp-11375} |
| RD_321307244150_000 | computation | Reference Data From Materials Project: {formula:PbSe,spaceGroup:F2mm,id:mp-22009} |
| RD_321326736195_000 | computation | Reference Data From Materials Project: {formula:Cr3Sb5O16,spaceGroup:Cm,id:mp-777918} |