[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_hP12_194_ah_f" } "stoichiometric-species" { "source-value" [ "Mg" "Y" ] } "a" { "source-value" 6.229 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.229e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "x3" ] } "parameter-values" { "source-value" [ 1.3036603 0.52650157 0.13624492 ] } "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_908721373757_002-and-MO_959249795837_003-1711749423-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 343.1371931192617 359.45125720402166 237.29037251175313 347.11969555928965 46.482210571431736 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0008094800272390242 0.007568927551497684 0.31090948171016686 0.0008180044297159778 0.0005438504318883387 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 343137193119.2617 359451257204.0217 237290372511.7531 347119695559.2897 46482210571.43173 ] } "elasticity-matrix-raw" { "source-value" [ [ 343.1371931192617 359.45125720402166 237.29037251175313 1.6946737935278533e-05 2.293828024059462e-05 -4.462761204833763e-06 ] [ 359.45125720402166 343.13711908315685 237.29241607793074 -2.0454275404636556e-05 -0.0001375321461874939 -0.0001035280732265205 ] [ 237.29037251175313 237.29241607793074 347.11969555928965 5.127574418205577e-05 2.4394500675536817e-05 7.359329917143482e-06 ] [ 1.6946737935278533e-05 -2.0454275404636556e-05 5.127574418205577e-05 46.482210571431736 -3.0658995597000553e-06 8.767916063103321e-06 ] [ 2.293828024059462e-05 -0.0001375321461874939 2.4394500675536817e-05 -3.0658995597000553e-06 46.482212162500154 1.3645234177043134e-05 ] [ -4.462761204833763e-06 -0.0001035280732265205 7.359329917143482e-06 8.767916063103321e-06 1.3645234177043134e-05 -8.155506899173785 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0008094800272390242 0.007568927551497684 0.31090948171016686 6.832977731522659e-05 0.0003126762382517601 5.498616555492412e-05 ] [ 0.007568927551497684 9.778229759850508e-05 0.31160755467654844 0.0009291059614422271 0.00015328793234265916 0.00047774686208770155 ] [ 0.31090948171016686 0.31160755467654844 0.0008180044297159778 0.0003041672509974399 0.0002531346153122579 0.00027538500878725966 ] [ 6.832977731522659e-05 0.0009291059614422271 0.0003041672509974399 0.0005438504318883387 0.0002216796606248997 0.00025351207232554644 ] [ 0.0003126762382517601 0.00015328793234265916 0.0002531346153122579 0.0002216796606248997 0.0005235716882007438 0.0004761772245566048 ] [ 5.498616555492412e-05 0.00047774686208770155 0.00027538500878725966 0.00025351207232554644 0.0004761772245566048 0.00020001502142455752 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 343137193119.2617 359451257204.0217 237290372511.7531 16946.73793527853 22938.28024059462 -4462.761204833762 ] [ 359451257204.0217 343137119083.1569 237292416077.9307 -20454.27540463656 -137532.1461874939 -103528.0732265205 ] [ 237290372511.7531 237292416077.9307 347119695559.2897 51275.74418205577 24394.50067553682 7359.329917143482 ] [ 16946.73793527853 -20454.27540463656 51275.74418205577 46482210571.43173 -3065.899559700055 8767.916063103321 ] [ 22938.28024059462 -137532.1461874939 24394.50067553682 -3065.899559700055 46482212162.50015 13645.23417704313 ] [ -4462.761204833762 -103528.0732265205 7359.329917143482 8767.916063103321 13645.23417704313 -8155506899.173785 ] ] } "elasticity-matrix" { "source-value" [ [ 2.141693922283838 2.2435183021491114 1.481050025516345 0.0 0.0 0.0 ] [ 2.2435183021491114 2.141693922283838 1.481050025516345 0.0 0.0 0.0 ] [ 1.481050025516345 1.481050025516345 2.1665507476071246 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.2901191414728184 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.2901191414728184 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -0.0509121899326368 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 2141693922.283838 2243518302.149111 1481050025.516345 0.0 0.0 0.0 ] [ 2243518302.149111 2141693922.283838 1481050025.516345 0.0 0.0 0.0 ] [ 1481050025.516345 1481050025.516345 2166550747.607125 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 290119141.4728184 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 290119141.4728184 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -50912189.9326368 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_hP12_194_ah_f" } "stoichiometric-species" { "source-value" [ "Mg" "Y" ] } "a" { "source-value" 6.229 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.229e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "x3" ] } "parameter-values" { "source-value" [ 1.3036603 0.52650157 0.13624492 ] } "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_908721373757_002-and-MO_959249795837_003-1711749423-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 293.2297087909263 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 293229708790.9263 } } ]