[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cF96_227_cf_e" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 15.4891 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.54891e-09 } "parameter-names" { "source-value" [ "x2" "x3" ] } "parameter-values" { "source-value" [ 0.057999441 0.2396063 ] } "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_981478359585_002-and-SM_422553794879_000-1711748696-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 14.558021272699868 10.446695671183699 4.711438287564622 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.009214958006484053 0.0027172830048651747 0.0003157258702731167 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 14558021272.69987 10446695671.1837 4711438287.564622 ] } "elasticity-matrix-raw" { "source-value" [ [ 14.558021272699868 10.446695671183699 10.446675189052371 5.2611785522792576e-08 1.5025924550882872e-06 -2.7155186882328084e-06 ] [ 10.446695671183699 14.557977255634416 10.446697052449355 -7.3310265471337e-06 7.535648175777236e-06 -1.534095614302207e-06 ] [ 10.446675189052371 10.446697052449355 14.557997194601016 2.2115564897914606e-06 -1.7788391590849465e-06 1.269587415873557e-05 ] [ 5.2611785522792576e-08 -7.3310265471337e-06 2.2115564897914606e-06 4.711438287564622 -5.271963784409914e-06 -6.976384973125133e-07 ] [ 1.5025924550882872e-06 7.535648175777236e-06 -1.7788391590849465e-06 -5.271963784409914e-06 4.711333711562968 2.4010595457720852e-06 ] [ -2.7155186882328084e-06 -1.534095614302207e-06 1.269587415873557e-05 -6.976384973125133e-07 2.4010595457720852e-06 4.711240504550324 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.009214958006484053 0.0027172830048651747 0.002680854970516931 5.033064352447467e-05 0.0008028648104990206 0.0004145690343925482 ] [ 0.0027172830048651747 0.009280572314383506 0.00270555811465409 0.0003254486603440124 0.0021000457654018504 0.0005156480381681201 ] [ 0.002680854970516931 0.00270555811465409 0.009186849969480848 2.0756008055822915e-05 0.0007610857401838343 0.00016503399107247396 ] [ 5.033064352447467e-05 0.0003254486603440124 2.0756008055822915e-05 0.0003157258702731167 1.627259828928119e-05 1.0013695977268107e-05 ] [ 0.0008028648104990206 0.0021000457654018504 0.0007610857401838343 1.627259828928119e-05 0.0006687186395471179 0.00017680228238046492 ] [ 0.0004145690343925482 0.0005156480381681201 0.00016503399107247396 1.0013695977268107e-05 0.00017680228238046492 0.0003605817873769868 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 14558021272.69987 10446695671.1837 10446675189.05237 52.61178552279257 1502.592455088287 -2715.518688232808 ] [ 10446695671.1837 14557977255.63442 10446697052.44936 -7331.026547133701 7535.648175777236 -1534.095614302207 ] [ 10446675189.05237 10446697052.44936 14557997194.60102 2211.556489791461 -1778.839159084946 12695.87415873557 ] [ 52.61178552279257 -7331.026547133701 2211.556489791461 4711438287.564622 -5271.963784409914 -697.6384973125133 ] [ 1502.592455088287 7535.648175777236 -1778.839159084946 -5271.963784409914 4711333711.562968 2401.059545772085 ] [ -2715.518688232808 -1534.095614302207 12695.87415873557 -697.6384973125133 2401.059545772085 4711240504.550324 ] ] } "elasticity-matrix" { "source-value" [ [ 0.09086402262835883 0.06520314636701818 0.06520314636701818 0.0 0.0 0.0 ] [ 0.06520314636701818 0.09086402262835883 0.06520314636701818 0.0 0.0 0.0 ] [ 0.06520314636701818 0.06520314636701818 0.09086402262835883 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.02940648506787038 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.02940648506787038 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.02940648506787038 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 90864022.62835883 65203146.36701819 65203146.36701819 0.0 0.0 0.0 ] [ 65203146.36701819 90864022.62835883 65203146.36701819 0.0 0.0 0.0 ] [ 65203146.36701819 65203146.36701819 90864022.62835883 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 29406485.06787038 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 29406485.06787038 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 29406485.06787038 ] ] } "distance-to-isotropy" { "source-value" 0.9085375135747871 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cF96_227_cf_e" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 15.4891 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.54891e-09 } "parameter-names" { "source-value" [ "x2" "x3" ] } "parameter-values" { "source-value" [ 0.057999441 0.2396063 ] } "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_981478359585_002-and-SM_422553794879_000-1711748696-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 11.81712572757698 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 11817125727.57698 } } ]