[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB3_oP16_62_c_cd" } "stoichiometric-species" { "source-value" [ "C" "Fe" ] } "a" { "source-value" 5.5796 "source-unit" "angstrom" } "binding-potential-energy-per-atom" { "source-value" -5.85267 "source-unit" "eV" } "binding-potential-energy-per-formula" { "source-value" -23.41068 "source-unit" "eV" } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "z1" "x2" "z2" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.2536562 0.81547064 0.8796442 0.56562532 0.033225068 0.14470835 0.82146956 0.93944854 0.34203673 ] } "library-prototype-label" { "source-value" "AB3_oP16_62_c_cd-001" } "short-name" { "source-value" "Cementite" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "AB3_oP16_62_c_cd" } "stoichiometric-species" { "source-value" [ "C" "Fe" ] } "a" { "source-value" 5.5796 "source-unit" "angstrom" } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" } "temperature" { "source-value" 0.0 "source-unit" "K" } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "z1" "x2" "z2" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.2536562 0.81547064 0.8796442 0.56562532 0.033225068 0.14470835 0.82146956 0.93944854 0.34203673 ] } "library-prototype-label" { "source-value" "AB3_oP16_62_c_cd-001" } "short-name" { "source-value" "Cementite" } } ]