[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A4BC7_mC48_15_2f_e_e3f" } "stoichiometric-species" { "source-value" [ "Al" "Ca" "O" ] } "a" { "source-value" 12.7729 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.27729e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 0.68374449 0.97184664 155.0116 0.44379767 0.72899845 0.880881 0.83520646 0.79504103 0.39175229 0.69309604 0.76553429 0.18515219 0.79556791 0.054000554 0.79522207 0.009314375 0.67013977 0.65156778 0.69616701 0.095683338 ] } "library-prototype-label" { "source-value" "A4BC7_mC48_15_2f_e_e3f-001" } "short-name" { "source-value" [ "Al4CaO7, ICSD #14270" ] } "binding-potential-energy-per-atom" { "source-value" -12.356192032161355 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.97968021591459e-18 } "binding-potential-energy-per-formula" { "source-value" -148.27430438593626 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.375616259097508e-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" "A4BC7_mC48_15_2f_e_e3f" } "stoichiometric-species" { "source-value" [ "Al" "Ca" "O" ] } "a" { "source-value" 12.7729 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.27729e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 0.68374449 0.97184664 155.0116 0.44379767 0.72899845 0.880881 0.83520646 0.79504103 0.39175229 0.69309604 0.76553429 0.18515219 0.79556791 0.054000554 0.79522207 0.009314375 0.67013977 0.65156778 0.69616701 0.095683338 ] } "library-prototype-label" { "source-value" "A4BC7_mC48_15_2f_e_e3f-001" } "short-name" { "source-value" [ "Al4CaO7, ICSD #14270" ] } "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" } } ]