[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cI48_206_ad_c" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.3893 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.389300000000001e-10 } "parameter-names" { "source-value" [ "x2" "x3" ] } "parameter-values" { "source-value" [ 0.11051145 0.1810959 ] } "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_583142986796_002-and-SM_887826436433_000-1711748794-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 200.46071619286 61.806013389874764 90.64316715476537 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.020307239609936644 0.002141319688467342 0.0007987434514945991 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 200460716192.86 61806013389.87476 90643167154.76537 ] } "elasticity-matrix-raw" { "source-value" [ [ 200.46071619286 61.806013389874764 61.80343293417271 1.1620470540592656e-05 0.0002698575389582328 0.0005837595895662452 ] [ 61.806013389874764 200.45943167604446 61.80365345111515 0.0001408375256479407 -0.00017098505375208602 -0.0006019711531682811 ] [ 61.80343293417271 61.80365345111515 200.45321194819923 -0.000347562631325353 4.4550031577466315e-05 -1.434225762174234e-05 ] [ 1.1620470540592656e-05 0.0001408375256479407 -0.000347562631325353 90.64316715476537 2.308508911324112e-06 1.7566561263651848e-05 ] [ 0.0002698575389582328 -0.00017098505375208602 4.4550031577466315e-05 2.308508911324112e-06 90.6431583942355 3.231915390016366e-05 ] [ 0.0005837595895662452 -0.0006019711531682811 -1.434225762174234e-05 1.7566561263651848e-05 3.231915390016366e-05 90.6433476520774 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.020307239609936644 0.002141319688467342 0.007392187074771995 0.004150683342062443 0.0011652288170408364 0.000603406379718191 ] [ 0.002141319688467342 0.008822835177354441 0.011259637519711716 0.0004225639632540092 0.0011997302325706342 0.0011111024863646255 ] [ 0.007392187074771995 0.011259637519711716 0.00584300250899201 0.0059153097843195 0.0020265054370942974 0.0013075400546111574 ] [ 0.004150683342062443 0.0004225639632540092 0.0059153097843195 0.0007987434514945991 0.0006969883603821252 0.005879031989575772 ] [ 0.0011652288170408364 0.0011997302325706342 0.0020265054370942974 0.0006969883603821252 0.0008946971298644277 0.0019346975531415633 ] [ 0.000603406379718191 0.0011111024863646255 0.0013075400546111574 0.005879031989575772 0.0019346975531415633 0.0007331685956901876 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 200460716192.86 61806013389.87476 61803432934.17271 11620.47054059266 269857.5389582328 583759.5895662452 ] [ 61806013389.87476 200459431676.0445 61803653451.11515 140837.5256479407 -170985.053752086 -601971.1531682811 ] [ 61803432934.17271 61803653451.11515 200453211948.1992 -347562.631325353 44550.03157746632 -14342.25762174234 ] [ 11620.47054059266 140837.5256479407 -347562.631325353 90643167154.76537 2308.508911324112 17566.56126365185 ] [ 269857.5389582328 -170985.053752086 44550.03157746632 2308.508911324112 90643158394.2355 32319.15390016366 ] [ 583759.5895662452 -601971.1531682811 -14342.25762174234 17566.56126365185 32319.15390016366 90643347652.0774 ] ] } "elasticity-matrix" { "source-value" [ [ 1.2511773894988294 0.3857627966073662 0.3857627966073662 0.0 0.0 0.0 ] [ 0.3857627966073662 1.2511773894988294 0.3857627966073662 0.0 0.0 0.0 ] [ 0.3857627966073662 0.3857627966073662 1.2511773894988294 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.5657501549954296 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.5657501549954296 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.5657501549954296 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1251177389.498829 385762796.6073662 385762796.6073662 0.0 0.0 0.0 ] [ 385762796.6073662 1251177389.498829 385762796.6073662 0.0 0.0 0.0 ] [ 385762796.6073662 385762796.6073662 1251177389.498829 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 565750154.9954296 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 565750154.9954296 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 565750154.9954296 ] ] } "distance-to-isotropy" { "source-value" 0.29368985830867306 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cI48_206_ad_c" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.3893 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.389300000000001e-10 } "parameter-names" { "source-value" [ "x2" "x3" ] } "parameter-values" { "source-value" [ 0.11051145 0.1810959 ] } "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_583142986796_002-and-SM_887826436433_000-1711748794-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 108.02217321599402 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 108022173215.994 } } ]