[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB5CD3_oP80_56_e_5e_e_3e" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 6.57 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.57e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" ] } "parameter-values" { "source-value" [ 1.4567732 1.3536225 0.023443215 0.21793796 0.86963401 0.65254026 0.11470031 0.68128314 0.36782799 0.00058646926 0.8154865 0.8534669 0.12138448 0.50787798 0.17454013 0.036794653 0.97176351 0.064564579 0.20992955 0.65398891 0.76792485 0.053707224 0.6173554 0.06139593 0.16739651 0.0057442704 0.095472547 0.14477237 0.74321367 0.9193295 0.33593476 0.85111215 ] } "binding-potential-energy-per-atom" { "source-value" -4.394292456859702 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.040432697343067e-19 } "binding-potential-energy-per-formula" { "source-value" -43.94292456859702 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.040432697343067e-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" "AB5CD3_oP80_56_e_5e_e_3e" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 6.57 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.57e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" ] } "parameter-values" { "source-value" [ 1.4567732 1.3536225 0.023443215 0.21793796 0.86963401 0.65254026 0.11470031 0.68128314 0.36782799 0.00058646926 0.8154865 0.8534669 0.12138448 0.50787798 0.17454013 0.036794653 0.97176351 0.064564579 0.20992955 0.65398891 0.76792485 0.053707224 0.6173554 0.06139593 0.16739651 0.0057442704 0.095472547 0.14477237 0.74321367 0.9193295 0.33593476 0.85111215 ] } "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" } } ]