[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB4CD6_aP24_2_i_4i_i_6i" } "stoichiometric-species" { "source-value" [ "Cl" "H" "Na" "O" ] } "a" { "source-value" 7.504 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.504e-10 } "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" [ 0.39229744 0.48235608 94.3207 80.9994 82.4225 0.046175988 0.44916939 0.71940754 0.99100005 0.067146082 0.93635416 0.096561016 0.038981811 0.51171856 0.14023515 0.95665464 0.21246288 0.96185073 0.11938627 0.10591539 0.36757624 0.29849175 0.79605043 0.83668468 0.76941061 0.66689583 0.98495769 0.96634626 0.66944028 0.094283198 0.14848682 0.032349536 0.87953439 0.27828547 0.95945428 0.85620412 0.27136251 0.61189072 0.85124789 0.091793652 0.28077018 ] } "binding-potential-energy-per-atom" { "source-value" -28.355506751206118 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.543053036201169e-18 } "binding-potential-energy-per-formula" { "source-value" -340.2660810144734 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.451663643441403e-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" "AB4CD6_aP24_2_i_4i_i_6i" } "stoichiometric-species" { "source-value" [ "Cl" "H" "Na" "O" ] } "a" { "source-value" 7.504 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.504e-10 } "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" [ 0.39229744 0.48235608 94.3207 80.9994 82.4225 0.046175988 0.44916939 0.71940754 0.99100005 0.067146082 0.93635416 0.096561016 0.038981811 0.51171856 0.14023515 0.95665464 0.21246288 0.96185073 0.11938627 0.10591539 0.36757624 0.29849175 0.79605043 0.83668468 0.76941061 0.66689583 0.98495769 0.96634626 0.66944028 0.094283198 0.14848682 0.032349536 0.87953439 0.27828547 0.95945428 0.85620412 0.27136251 0.61189072 0.85124789 0.091793652 0.28077018 ] } "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" } } ]