[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A3B6C2D2_mP52_14_3e_6e_2e_2e" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 11.7236 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.17236e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "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" "x13" "y13" "z13" ] } "parameter-values" { "source-value" [ 0.61190249 0.60608516 131.6689 0.57397664 0.58206346 0.25953134 0.74977433 0.41829893 0.66593865 0.92750749 0.16460018 0.7827515 0.82911288 0.64345762 0.51984286 0.67517033 0.096248793 0.54703116 0.58010655 0.69281883 0.15919946 0.92216644 0.013239263 0.75444399 0.65096046 0.42119459 0.65413789 0.84704557 0.4773787 0.85171838 0.71739243 0.55120183 0.47310857 0.78508812 0.21773405 0.66788552 0.45424906 0.49444442 0.19359823 0.045045726 0.27659554 0.90224289 ] } "binding-potential-energy-per-atom" { "source-value" -4.645393793542962 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.442741391743154e-19 } "binding-potential-energy-per-formula" { "source-value" -60.39011931605851 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.6755638092661e-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" "A3B6C2D2_mP52_14_3e_6e_2e_2e" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 11.7236 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.17236e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "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" "x13" "y13" "z13" ] } "parameter-values" { "source-value" [ 0.61190249 0.60608516 131.6689 0.57397664 0.58206346 0.25953134 0.74977433 0.41829893 0.66593865 0.92750749 0.16460018 0.7827515 0.82911288 0.64345762 0.51984286 0.67517033 0.096248793 0.54703116 0.58010655 0.69281883 0.15919946 0.92216644 0.013239263 0.75444399 0.65096046 0.42119459 0.65413789 0.84704557 0.4773787 0.85171838 0.71739243 0.55120183 0.47310857 0.78508812 0.21773405 0.66788552 0.45424906 0.49444442 0.19359823 0.045045726 0.27659554 0.90224289 ] } "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" } } ]