[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A4B2C3_oP72_56_4e_cde_cd2e" } "stoichiometric-species" { "source-value" [ "H" "N" "O" ] } "a" { "source-value" 4.3694 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.3694e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "z1" "z2" "z3" "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" [ 0.5654781 1.5976335 0.8046954 0.11513681 0.4909673 0.30689716 0.02464599 0.894793 0.40265811 0.072221411 0.970957 0.3199889 0.88542781 0.46241239 0.42233858 0.15288551 0.97879297 0.39130415 0.92896322 0.74080486 0.52519999 0.11503854 0.85314201 0.65831318 0.012291462 0.39740692 0.68579409 ] } "binding-potential-energy-per-atom" { "source-value" -42.62344385565169 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.829028580613601e-18 } "binding-potential-energy-per-formula" { "source-value" -383.61099470086526 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.14612572255224e-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" "A4B2C3_oP72_56_4e_cde_cd2e" } "stoichiometric-species" { "source-value" [ "H" "N" "O" ] } "a" { "source-value" 4.3694 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.3694e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "z1" "z2" "z3" "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" [ 0.5654781 1.5976335 0.8046954 0.11513681 0.4909673 0.30689716 0.02464599 0.894793 0.40265811 0.072221411 0.970957 0.3199889 0.88542781 0.46241239 0.42233858 0.15288551 0.97879297 0.39130415 0.92896322 0.74080486 0.52519999 0.11503854 0.85314201 0.65831318 0.012291462 0.39740692 0.68579409 ] } "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" } } ]