[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB2_aP18_2_3i_6i" } "stoichiometric-species" { "source-value" [ "C" "F" ] } "a" { "source-value" 3.0299 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.0299e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 1.1349549 0.95706129 69.618 95.2089 111.6777 0.64780997 0.79645356 0.81855475 0.11446197 0.17046867 0.66718373 0.77062845 0.19086389 0.97410017 0.50016771 0.137866 0.63628329 0.46903139 0.55236601 0.29612822 0.22485778 0.49716859 0.85874176 0.92405703 0.60652554 0.77426552 0.75499007 0.14085023 0.41603906 0.81610153 0.41949991 0.52263814 ] } "binding-potential-energy-per-atom" { "source-value" -24.60884413037775 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.942771505543928e-18 } "binding-potential-energy-per-formula" { "source-value" -73.82653239113326 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.182831451663178e-17 } "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" "AB2_aP18_2_3i_6i" } "stoichiometric-species" { "source-value" [ "C" "F" ] } "a" { "source-value" 3.0299 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.0299e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 1.1349549 0.95706129 69.618 95.2089 111.6777 0.64780997 0.79645356 0.81855475 0.11446197 0.17046867 0.66718373 0.77062845 0.19086389 0.97410017 0.50016771 0.137866 0.63628329 0.46903139 0.55236601 0.29612822 0.22485778 0.49716859 0.85874176 0.92405703 0.60652554 0.77426552 0.75499007 0.14085023 0.41603906 0.81610153 0.41949991 0.52263814 ] } "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" } } ]