[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A21B8_tI116_88_a5f_2f" } "stoichiometric-species" { "source-value" [ "Al" "Pd" ] } "a" { "source-value" 12.975 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.2975e-09 } "parameter-names" { "source-value" [ "c/a" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" ] } "parameter-values" { "source-value" [ 0.84154143 0.56687121 0.16617252 0.77721219 0.76480042 0.65384019 0.30241053 0.22629228 0.95984637 0.89553757 0.71517035 0.23762875 0.36811932 0.082290835 0.83506878 0.10141532 0.61180802 0.63511085 0.46250888 0.077844813 0.47070438 0.68402215 ] } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "coordinates-file" { "source-value" "instance-1.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_376667022823_002-and-MO_878712978062_003-1710528359-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c16" "c33" "c44" "c66" ] } "elastic-constants-values" { "source-value" [ 134.7600013049922 61.98574517753328 78.67576947573934 2.074837607264996 143.53972044631664 20.861482803312448 9.411678270058028 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.05804107120161418 0.17080160585181114 0.25045740636517394 0.06048053126827136 0.29781686927935563 0.044776683428038214 0.09976810314442183 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 134760001304.9922 61985745177.53328 78675769475.73935 2074837607.264996 143539720446.3167 20861482803.31245 9411678270.058027 ] } "elasticity-matrix-raw" { "source-value" [ [ 134.7600013049922 61.98574517753328 78.67576947573934 -0.000832712390992656 -0.0008808249536791198 2.074837607264996 ] [ 61.98574517753328 134.760244609928 78.72099314380993 0.0009617988777417905 0.00013283271778455572 -2.0707316635083344 ] [ 78.67576947573934 78.72099314380993 143.53972044631664 0.00014299355252390207 -8.75418274508343e-06 -0.00026088185763891293 ] [ -0.000832712390992656 0.0009617988777417905 0.00014299355252390207 20.861482803312448 0.00021534090286992664 0.0013090464560158955 ] [ -0.0008808249536791198 0.00013283271778455572 -8.75418274508343e-06 0.00021534090286992664 20.86220572520283 -0.0011281011061799182 ] [ 2.074837607264996 -2.0707316635083344 -0.00026088185763891293 0.0013090464560158955 -0.0011281011061799182 9.411678270058028 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.05804107120161418 0.17080160585181114 0.25045740636517394 0.014411842144199462 0.010007116031936719 0.06048053126827136 ] [ 0.17080160585181114 0.05845966435232453 0.0733283302145356 0.0022875980816883966 0.007750692060275777 0.056890285581222756 ] [ 0.25045740636517394 0.0733283302145356 0.29781686927935563 0.0005071673240896714 0.002204612845981073 0.015591282062479868 ] [ 0.014411842144199462 0.0022875980816883966 0.0005071673240896714 0.044776683428038214 0.00033086627381295297 0.011278282016897278 ] [ 0.010007116031936719 0.007750692060275777 0.002204612845981073 0.00033086627381295297 0.04727132053038675 0.0011448648801626333 ] [ 0.06048053126827136 0.056890285581222756 0.015591282062479868 0.011278282016897278 0.0011448648801626333 0.09976810314442183 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 134760001304.9922 61985745177.53328 78675769475.73935 -832712.390992656 -880824.9536791198 2074837607.264996 ] [ 61985745177.53328 134760244609.928 78720993143.80994 961798.8777417905 132832.7177845557 -2070731663.508334 ] [ 78675769475.73935 78720993143.80994 143539720446.3167 142993.5525239021 -8754.18274508343 -260881.8576389129 ] [ -832712.390992656 961798.8777417905 142993.5525239021 20861482803.31245 215340.9028699266 1309046.456015896 ] [ -880824.9536791198 132832.7177845557 -8754.18274508343 215340.9028699266 20862205725.20283 -1128101.106179918 ] [ 2074837607.264996 -2070731663.508334 -260881.8576389129 1309046.456015896 -1128101.106179918 9411678270.058027 ] ] } "elasticity-matrix" { "source-value" [ [ 0.8411057779491484 0.3868845942002481 0.4910555331687146 0.0 0.0 0.012950117860470256 ] [ 0.3868845942002481 0.8411057779491484 0.4910555331687146 0.0 0.0 -0.012950117860470256 ] [ 0.4910555331687146 0.4910555331687146 0.8959044750924169 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.1302071352963313 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.1302071352963313 0.0 ] [ 0.012950117860470256 -0.012950117860470256 0.0 0.0 0.0 0.05874307581244433 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 841105777.9491484 386884594.2002481 491055533.1687146 0.0 0.0 12950117.86047026 ] [ 386884594.2002481 841105777.9491484 491055533.1687146 0.0 0.0 -12950117.86047026 ] [ 491055533.1687146 491055533.1687146 895904475.0924169 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 130207135.2963313 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 130207135.2963313 0.0 ] [ 12950117.86047026 -12950117.86047026 0.0 0.0 0.0 58743075.81244433 ] ] } "distance-to-isotropy" { "source-value" 1.037168629619899 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A21B8_tI116_88_a5f_2f" } "stoichiometric-species" { "source-value" [ "Al" "Pd" ] } "a" { "source-value" 12.975 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.2975e-09 } "parameter-names" { "source-value" [ "c/a" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" ] } "parameter-values" { "source-value" [ 0.84154143 0.56687121 0.16617252 0.77721219 0.76480042 0.65384019 0.30241053 0.22629228 0.95984637 0.89553757 0.71517035 0.23762875 0.36811932 0.082290835 0.83506878 0.10141532 0.61180802 0.63511085 0.46250888 0.077844813 0.47070438 0.68402215 ] } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "coordinates-file" { "source-value" "instance-2.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_376667022823_002-and-MO_878712978062_003-1710528359-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 93.79287091691833 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 93792870916.91833 } } ]