[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Nb" "Ni" ] } "a" { "source-value" 8.8277 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.8277e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_394203709918_002-and-MO_959249795837_003-1711748615-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 1252.1555643112606 714.3317279233756 -250.62614044106505 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0016738941227649375 5.59317731650059e-05 4.57262094240936e-05 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 1252155564311.26 714331727923.3756 -250626140441.065 ] } "elasticity-matrix-raw" { "source-value" [ [ 1252.1555643112606 714.3317279233756 714.3317286334157 1.008239260980858e-06 1.0572163554369756e-06 -1.71486083902874e-07 ] [ 714.3317279233756 1252.1555904338247 714.3317288996847 -3.17856085505268e-06 1.0730809547923994e-06 -1.1177182863260755e-07 ] [ 714.3317286334157 714.3317288996847 1252.1555983607172 -1.9607099248066248e-07 6.902957161840847e-07 -5.783269926661802e-06 ] [ 1.008239260980858e-06 -3.17856085505268e-06 -1.9607099248066248e-07 -250.62614044106505 4.3836723773166125e-07 -2.1137530263462232e-07 ] [ 1.0572163554369756e-06 1.0730809547923994e-06 6.902957161840847e-07 4.3836723773166125e-07 -250.62614004211812 -1.6618157236005664e-07 ] [ -1.71486083902874e-07 -1.1177182863260755e-07 -5.783269926661802e-06 -2.1137530263462232e-07 -1.6618157236005664e-07 -250.62614059155626 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0016738941227649375 5.59317731650059e-05 5.109240191016554e-05 5.3877044243344265e-06 8.439094825879614e-06 2.779068741149172e-06 ] [ 5.59317731650059e-05 0.0016959620387579514 5.213268436157181e-05 6.487173277239276e-06 8.325074019836825e-06 9.552804403733895e-07 ] [ 5.109240191016554e-05 5.213268436157181e-05 0.0017096191421090861 9.248901040560686e-06 4.835992946878104e-06 9.796220810699939e-06 ] [ 5.3877044243344265e-06 6.487173277239276e-06 9.248901040560686e-06 4.57262094240936e-05 3.478791980781641e-07 2.5353571862732624e-06 ] [ 8.439094825879614e-06 8.325074019836825e-06 4.835992946878104e-06 3.478791980781641e-07 4.750150099144429e-05 4.19073290414716e-06 ] [ 2.779068741149172e-06 9.552804403733895e-07 9.796220810699939e-06 2.5353571862732624e-06 4.19073290414716e-06 4.63717638847613e-05 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 1252155564311.26 714331727923.3756 714331728633.4156 1008.239260980858 1057.216355436976 -171.486083902874 ] [ 714331727923.3756 1252155590433.825 714331728899.6847 -3178.56085505268 1073.080954792399 -111.7718286326076 ] [ 714331728633.4156 714331728899.6847 1252155598360.717 -196.0709924806625 690.2957161840848 -5783.269926661802 ] [ 1008.239260980858 -3178.56085505268 -196.0709924806625 -250626140441.065 438.3672377316612 -211.3753026346223 ] [ 1057.216355436976 1073.080954792399 690.2957161840848 438.3672377316612 -250626140042.1181 -166.1815723600566 ] [ -171.486083902874 -111.7718286326076 -5783.269926661802 -211.3753026346223 -166.1815723600566 -250626140591.5563 ] ] } "elasticity-matrix" { "source-value" [ [ 7.8153403816742335 4.458507998741705 4.458507998741705 0.0 0.0 0.0 ] [ 4.458507998741705 7.8153403816742335 4.458507998741705 0.0 0.0 0.0 ] [ 4.458507998741705 4.458507998741705 7.8153403816742335 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -1.5642853427478065 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -1.5642853427478065 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -1.5642853427478065 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 7815340381.674233 4458507998.741705 4458507998.741705 0.0 0.0 0.0 ] [ 4458507998.741705 7815340381.674233 4458507998.741705 0.0 0.0 0.0 ] [ 4458507998.741705 4458507998.741705 7815340381.674233 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -1564285342.747807 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -1564285342.747807 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -1564285342.747807 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Nb" "Ni" ] } "a" { "source-value" 8.8277 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.8277e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_394203709918_002-and-MO_959249795837_003-1711748615-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 893.606347113194 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 893606347113.1941 } } ]