[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A_oC92_63_ce2f2g3h" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 16.8689 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.68689e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "x2" "y3" "z3" "y4" "z4" "x5" "y5" "x6" "y6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.76237929 0.59650007 0.14755593 0.394172 0.75116754 0.56177101 0.5777071 0.62667855 0.61329507 0.5453275 0.92997642 0.87277859 0.116592 0.78940604 0.43958158 0.1800493 0.62707953 0.37367872 0.31178575 0.58056149 0.43980374 ] } "binding-potential-energy-per-atom" { "source-value" -4.437416305403138 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.109524719847515e-19 } "binding-potential-energy-per-formula" { "source-value" -4.437416305403138 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.109524719847515e-19 } "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" "A_oC92_63_ce2f2g3h" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 16.8689 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.68689e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "x2" "y3" "z3" "y4" "z4" "x5" "y5" "x6" "y6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.76237929 0.59650007 0.14755593 0.394172 0.75116754 0.56177101 0.5777071 0.62667855 0.61329507 0.5453275 0.92997642 0.87277859 0.116592 0.78940604 0.43958158 0.1800493 0.62707953 0.37367872 0.31178575 0.58056149 0.43980374 ] } "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" } } ]