[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB6CD5_aP26_2_i_6i_i_5i" } "stoichiometric-species" { "source-value" [ "Cl" "H" "Na" "O" ] } "a" { "source-value" 2.9475 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.9475e-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" "x13" "y13" "z13" ] } "parameter-values" { "source-value" [ 1.0410857 2.6642918 92.682 85.5342 76.1846 0.62194355 0.3739336 0.61004686 0.27247514 0.55706402 0.17529112 0.19147335 0.51860425 0.24755987 0.048986066 0.40084256 0.44128532 0.31263342 0.68439208 0.55531411 0.084925362 0.53741669 0.49512199 0.83063522 0.42694097 0.44026851 0.69971718 0.98917092 0.16704121 0.022410605 0.89377769 0.57108169 0.70292988 0.46924259 0.95396309 0.96034901 0.42826481 0.32684983 0.5045016 0.10425063 0.43250475 0.83319999 0.73767858 0.45259475 ] } "binding-potential-energy-per-atom" { "source-value" -25.146244368251136 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.028872515966606e-18 } "binding-potential-energy-per-formula" { "source-value" -326.9011767872648 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.237534270756588e-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" "AB6CD5_aP26_2_i_6i_i_5i" } "stoichiometric-species" { "source-value" [ "Cl" "H" "Na" "O" ] } "a" { "source-value" 2.9475 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.9475e-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" "x13" "y13" "z13" ] } "parameter-values" { "source-value" [ 1.0410857 2.6642918 92.682 85.5342 76.1846 0.62194355 0.3739336 0.61004686 0.27247514 0.55706402 0.17529112 0.19147335 0.51860425 0.24755987 0.048986066 0.40084256 0.44128532 0.31263342 0.68439208 0.55531411 0.084925362 0.53741669 0.49512199 0.83063522 0.42694097 0.44026851 0.69971718 0.98917092 0.16704121 0.022410605 0.89377769 0.57108169 0.70292988 0.46924259 0.95396309 0.96034901 0.42826481 0.32684983 0.5045016 0.10425063 0.43250475 0.83319999 0.73767858 0.45259475 ] } "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" } } ]