[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB3_hP16_163_ac_i" } "stoichiometric-species" { "source-value" [ "O" "Ti" ] } "a" { "source-value" 4.9496 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.9496e-10 } "parameter-names" { "source-value" [ "c/a" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.91171 0.3387952 0.0062975304 0.62508242 ] } "library-prototype-label" { "source-value" "AB3_hP16_163_ac_i-001" } "short-name" { "source-value" [ "metal-oxide; O1Ti3, ICSD #20041" ] } "binding-potential-energy-per-atom" { "source-value" -5.736147140973094 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.190320918452995e-19 } "binding-potential-energy-per-formula" { "source-value" -22.944588563892378 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.676128367381198e-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" "AB3_hP16_163_ac_i" } "stoichiometric-species" { "source-value" [ "O" "Ti" ] } "a" { "source-value" 4.9496 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.9496e-10 } "parameter-names" { "source-value" [ "c/a" "x3" "y3" "z3" ] } "parameter-values" { "source-value" [ 1.91171 0.3387952 0.0062975304 0.62508242 ] } "library-prototype-label" { "source-value" "AB3_hP16_163_ac_i-001" } "short-name" { "source-value" [ "metal-oxide; O1Ti3, ICSD #20041" ] } "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" } } ]