[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_cF144_210_fg_g" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.2415 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.32415e-09 } "parameter-names" { "source-value" [ "x1" "y2" "y3" ] } "parameter-values" { "source-value" [ 0.81732376 0.80282173 0.97071668 ] } "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_234537193690_002-and-SM_887826436433_000-1711748255-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ -169.3400948628898 188.29709630380128 48.95686011959974 ] "source-unit" "GPa" "source-expand-uncert-value" [ 1459.2740279642603 1180.3966929196274 300.42286124508433 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ -169340094862.8898 188297096303.8013 48956860119.59974 ] } "elasticity-matrix-raw" { "source-value" [ [ -169.3400948628898 188.29709630380128 188.28404680042556 5.8099792804300854e-05 -0.0006546433166650121 -0.001149897753040475 ] [ 188.29709630380128 -170.12608189248272 188.29007591926216 0.0002086536763804858 -5.066581637675903e-06 -0.0031423631386337364 ] [ 188.28404680042556 188.29007591926216 -170.832747610452 -0.00020264704023687408 4.092838319893785e-05 3.55709670690203e-06 ] [ 5.8099792804300854e-05 0.0002086536763804858 -0.00020264704023687408 48.95686011959974 8.128644439583775e-05 -0.006566229427418904 ] [ -0.0006546433166650121 -5.066581637675903e-06 4.092838319893785e-05 8.128644439583775e-05 49.01012627597359 -2.399127805426908e-05 ] [ -0.001149897753040475 -0.0031423631386337364 3.55709670690203e-06 -0.006566229427418904 -2.399127805426908e-05 -352.4426385971271 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 1459.2740279642603 1180.3966929196274 1180.6014697827184 0.000985405159761514 0.006016867023117176 0.0071773070763263575 ] [ 1180.3966929196274 1457.571738124213 1180.5022783700683 0.002320583487468563 0.11126490723117631 0.010000620328854062 ] [ 1180.6014697827184 1180.5022783700683 1457.1648914229095 0.0016583986780116858 0.009264602972926502 0.0042502708851372755 ] [ 0.000985405159761514 0.002320583487468563 0.0016583986780116858 300.42286124508433 1.2732748802534004 0.732535308061789 ] [ 0.006016867023117176 0.11126490723117631 0.009264602972926502 1.2732748802534004 299.81147148418023 1.290971569786963 ] [ 0.0071773070763263575 0.010000620328854062 0.0042502708851372755 0.732535308061789 1.290971569786963 582.545404871207 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ -169340094862.8898 188297096303.8013 188284046800.4256 58099.79280430085 -654643.3166650122 -1149897.753040475 ] [ 188297096303.8013 -170126081892.4827 188290075919.2622 208653.6763804858 -5066.581637675903 -3142363.138633736 ] [ 188284046800.4256 188290075919.2622 -170832747610.452 -202647.0402368741 40928.38319893785 3557.09670690203 ] [ 58099.79280430085 208653.6763804858 -202647.0402368741 48956860119.59974 81286.44439583775 -6566229.427418903 ] [ -654643.3166650122 -5066.581637675903 40928.38319893785 81286.44439583775 49010126275.97359 -23991.27805426908 ] [ -1149897.753040475 -3142363.138633736 3557.09670690203 -6566229.427418903 -23991.27805426908 -352442638597.1271 ] ] } "elasticity-matrix" { "source-value" [ [ -1.0569377474646633 1.1752580449574943 1.1752580449574943 0.0 0.0 0.0 ] [ 1.1752580449574943 -1.0569377474646633 1.1752580449574943 0.0 0.0 0.0 ] [ 1.1752580449574943 1.1752580449574943 -1.0569377474646633 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.3055646892110719 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.3055646892110719 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.3055646892110719 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ -1056937747.464663 1175258044.957494 1175258044.957494 0.0 0.0 0.0 ] [ 1175258044.957494 -1056937747.464663 1175258044.957494 0.0 0.0 0.0 ] [ 1175258044.957494 1175258044.957494 -1056937747.464663 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 305564689.2110719 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 305564689.2110719 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 305564689.2110719 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_cF144_210_fg_g" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.2415 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.32415e-09 } "parameter-names" { "source-value" [ "x1" "y2" "y3" ] } "parameter-values" { "source-value" [ 0.81732376 0.80282173 0.97071668 ] } "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_234537193690_002-and-SM_887826436433_000-1711748255-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 68.82740593693904 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 68827405936.93904 } } ]