[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2BC_aP24_2_6i_3i_3i" } "stoichiometric-species" { "source-value" [ "Cl" "O" "Si" ] } "a" { "source-value" 22.5171 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.25171e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.61411549 0.3054523 86.4065 97.3607 87.2324 0.55112877 0.63861603 0.23377002 0.61937778 0.4541337 0.81399395 0.40944251 0.088410517 0.59207767 0.77910268 0.082129981 0.38049097 0.39956212 0.83776318 0.21471923 0.22260724 0.53903054 0.62480491 0.47286919 0.82028403 0.74582788 0.36863287 0.73276146 0.69927824 0.47235028 0.6298749 0.69715298 0.51395909 0.72202375 0.72830041 0.40014794 0.83542863 0.72542345 0.39978734 0.62583483 0.67968365 ] } "binding-potential-energy-per-atom" { "source-value" -2.8544529721379903 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.573337854811341e-19 } "binding-potential-energy-per-formula" { "source-value" -11.417811888551961 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.829335141924537e-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" "A2BC_aP24_2_6i_3i_3i" } "stoichiometric-species" { "source-value" [ "Cl" "O" "Si" ] } "a" { "source-value" 22.5171 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.25171e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.61411549 0.3054523 86.4065 97.3607 87.2324 0.55112877 0.63861603 0.23377002 0.61937778 0.4541337 0.81399395 0.40944251 0.088410517 0.59207767 0.77910268 0.082129981 0.38049097 0.39956212 0.83776318 0.21471923 0.22260724 0.53903054 0.62480491 0.47286919 0.82028403 0.74582788 0.36863287 0.73276146 0.69927824 0.47235028 0.6298749 0.69715298 0.51395909 0.72202375 0.72830041 0.40014794 0.83542863 0.72542345 0.39978734 0.62583483 0.67968365 ] } "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" } } ]