[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B4CD2_mC36_12_2i_2j_g_j" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 8.439 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.439000000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "z2" "x3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 1.144555 0.4742979 122.1909 0.81940148 0.70785706 0.078929882 0.56143609 0.67240845 0.37389132 0.24428498 0.97240666 0.42779481 0.39094769 0.69346774 0.77057005 0.87428705 0.25151465 ] } "binding-potential-energy-per-atom" { "source-value" -4.804700130513237 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.697978282485058e-19 } "binding-potential-energy-per-formula" { "source-value" -43.242301174619136 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.928180454236553e-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" "A2B4CD2_mC36_12_2i_2j_g_j" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 8.439 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.439000000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "z2" "x3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 1.144555 0.4742979 122.1909 0.81940148 0.70785706 0.078929882 0.56143609 0.67240845 0.37389132 0.24428498 0.97240666 0.42779481 0.39094769 0.69346774 0.77057005 0.87428705 0.25151465 ] } "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" } } ]