[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B5_mC28_15_f_e2f" } "stoichiometric-species" { "source-value" [ "C" "Fe" ] } "a" { "source-value" 11.2349 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.12349e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.42473008 0.44680415 80.9076 0.4455298 0.38283283 0.19748823 0.088867519 0.40541753 0.43856765 0.40351812 0.28382087 0.89151151 0.30070592 ] } "binding-potential-energy-per-atom" { "source-value" -5.2077717053719494 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -8.343770141553269e-19 } "binding-potential-energy-per-formula" { "source-value" -36.45440193760365 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.840639099087289e-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" "A2B5_mC28_15_f_e2f" } "stoichiometric-species" { "source-value" [ "C" "Fe" ] } "a" { "source-value" 11.2349 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.12349e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.42473008 0.44680415 80.9076 0.4455298 0.38283283 0.19748823 0.088867519 0.40541753 0.43856765 0.40351812 0.28382087 0.89151151 0.30070592 ] } "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" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 3 "prototype-label" { "source-value" "A2B5_mC28_15_f_e2f" } "stoichiometric-species" { "source-value" [ "C" "Fe" ] } "a" { "source-value" 11.6079 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.16079e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.40922992 0.43546206 77.9648 0.44991316 0.37645029 0.19443876 0.087185599 0.40062568 0.44075368 0.39002149 0.28585739 0.89552536 0.3069514 ] } "binding-potential-energy-per-atom" { "source-value" -5.196828149294502 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -8.326236631713115e-19 } "binding-potential-energy-per-formula" { "source-value" -36.37779704506151 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.82836564219918e-18 } "coordinates-file" { "source-value" "instance-3.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 4 "prototype-label" { "source-value" "A2B5_mC28_15_f_e2f" } "stoichiometric-species" { "source-value" [ "C" "Fe" ] } "a" { "source-value" 11.6079 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.16079e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.40922992 0.43546206 77.9648 0.44991316 0.37645029 0.19443876 0.087185599 0.40062568 0.44075368 0.39002149 0.28585739 0.89552536 0.3069514 ] } "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-4.poscar" } } ]