[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_mC72_12_gh2i4j_3j" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.8915 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.38915e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "z3" "x4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" ] } "parameter-values" { "source-value" [ 0.97204766 0.52159234 76.5099 0.84570744 0.72953121 0.92597738 0.859382 0.75107871 0.42115535 0.80903912 0.88737393 0.11798764 0.37342547 0.3176554 0.78475222 0.6832794 0.82123843 0.42729351 0.36942131 0.35473919 0.43177091 0.40349412 0.38896641 0.94071145 0.77782364 0.88935787 0.34543766 0.38943245 0.27037203 0.57625733 ] } "binding-potential-energy-per-atom" { "source-value" -6.431252320494635 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.030400219525478e-18 } "binding-potential-energy-per-formula" { "source-value" -19.293756961483904 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.091200658576435e-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" "A2B_mC72_12_gh2i4j_3j" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.8915 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.38915e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "z3" "x4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" ] } "parameter-values" { "source-value" [ 0.97204766 0.52159234 76.5099 0.84570744 0.72953121 0.92597738 0.859382 0.75107871 0.42115535 0.80903912 0.88737393 0.11798764 0.37342547 0.3176554 0.78475222 0.6832794 0.82123843 0.42729351 0.36942131 0.35473919 0.43177091 0.40349412 0.38896641 0.94071145 0.77782364 0.88935787 0.34543766 0.38943245 0.27037203 0.57625733 ] } "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" } } ]