[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A3BC2_oP48_61_3c_c_2c" } "stoichiometric-species" { "source-value" [ "H" "Na" "O" ] } "a" { "source-value" 5.2544 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.254400000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 0.84013398 1.42787 0.41240145 0.11811425 0.019045812 0.73828742 0.91143307 0.58152794 0.46107184 0.1215513 0.94378243 0.90317851 0.0065651961 0.83218023 0.90603755 0.91612048 0.53120364 0.21441504 0.69044801 0.93506129 ] } "binding-potential-energy-per-atom" { "source-value" -17.498993605947305 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.803647867396418e-18 } "binding-potential-energy-per-formula" { "source-value" -104.99396163568383 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.682188720437851e-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" "A3BC2_oP48_61_3c_c_2c" } "stoichiometric-species" { "source-value" [ "H" "Na" "O" ] } "a" { "source-value" 5.2544 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.254400000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 0.84013398 1.42787 0.41240145 0.11811425 0.019045812 0.73828742 0.91143307 0.58152794 0.46107184 0.1215513 0.94378243 0.90317851 0.0065651961 0.83218023 0.90603755 0.91612048 0.53120364 0.21441504 0.69044801 0.93506129 ] } "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" } } ]