[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A_oI120_71_lmn6o" } "stoichiometric-species" { "source-value" [ "C" ] } "a" { "source-value" 9.1654 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.1654e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "x2" "z2" "x3" "y3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 1.0011238 1.8563183 0.91843943 0.2202683 0.41369888 0.047264243 0.087779131 0.58619368 0.76373823 0.41660618 0.66206129 0.84983834 0.3670522 0.59023299 0.62999927 0.33492282 0.68705159 0.80126825 0.23561441 0.54499507 0.58381644 0.19839789 0.64261213 0.66771172 0.14987221 0.57167443 ] } "binding-potential-energy-per-atom" { "source-value" -7.1391461653454344 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.143817317282716e-18 } "binding-potential-energy-per-formula" { "source-value" -7.1391461653454344 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.143817317282716e-18 } "coordinates-file" { "source-value" "instance-1.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "A_oI120_71_lmn6o" } "stoichiometric-species" { "source-value" [ "C" ] } "a" { "source-value" 9.1654 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.1654e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "x2" "z2" "x3" "y3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 1.0011238 1.8563183 0.91843943 0.2202683 0.41369888 0.047264243 0.087779131 0.58619368 0.76373823 0.41660618 0.66206129 0.84983834 0.3670522 0.59023299 0.62999927 0.33492282 0.68705159 0.80126825 0.23561441 0.54499507 0.58381644 0.19839789 0.64261213 0.66771172 0.14987221 0.57167443 ] } "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" } } ]