{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.148266 0.870703 0.389442 ] [ 0.851734 0.870703 0.110558 ] [ 0.851734 0.129297 0.610558 ] [ 0.148266 0.129297 0.889442 ] [ 0.350413 0.082075 0.39476 ] [ 0.649587 0.082075 0.10524 ] [ 0.649587 0.917925 0.60524 ] [ 0.350413 0.917925 0.89476 ] [ 0.648266 0.370703 0.389442 ] [ 0.351734 0.370703 0.110558 ] [ 0.351734 0.629297 0.610558 ] [ 0.648266 0.629297 0.889442 ] [ 0.850413 0.582075 0.39476 ] [ 0.149587 0.582075 0.10524 ] [ 0.149587 0.417925 0.60524 ] [ 0.850413 0.417925 0.89476 ] [ 0.927427 0.304606 0.384447 ] [ 0.072573 0.304606 0.115553 ] [ 0.072573 0.695394 0.615553 ] [ 0.927427 0.695394 0.884447 ] [ 0.102097 0.125606 0.412702 ] [ 0.897903 0.125606 0.087298 ] [ 0.897903 0.874394 0.587298 ] [ 0.102097 0.874394 0.912702 ] [ 0.427427 0.804606 0.384447 ] [ 0.572573 0.804606 0.115553 ] [ 0.572573 0.195394 0.615553 ] [ 0.427427 0.195394 0.884447 ] [ 0.602097 0.625606 0.412702 ] [ 0.397903 0.625606 0.087298 ] [ 0.397903 0.374394 0.587298 ] [ 0.602097 0.374394 0.912702 ] [ 0 0.967425 0.75 ] [ 0 0.032575 0.25 ] [ 0.823815 0.210235 0.234869 ] [ 0.176185 0.210235 0.265131 ] [ 0.176185 0.789765 0.765131 ] [ 0.823815 0.789765 0.734869 ] [ 0.359745 0.882308 0.537405 ] [ 0.640255 0.882308 0.962595 ] [ 0.640255 0.117692 0.462595 ] [ 0.359745 0.117692 0.037405 ] [ 0.792314 0.046284 0.912364 ] [ 0.207686 0.046284 0.587636 ] [ 0.207686 0.953716 0.087636 ] [ 0.792314 0.953716 0.412364 ] [ 0.038813 0.222668 0.558365 ] [ 0.961187 0.222668 0.941635 ] [ 0 0.39959 0.25 ] [ 0 0.60041 0.75 ] [ 0.038813 0.777332 0.058365 ] [ 0.961187 0.777332 0.441635 ] [ 0.5 0.467425 0.75 ] [ 0.5 0.532575 0.25 ] [ 0.323815 0.710235 0.234869 ] [ 0.676185 0.710235 0.265131 ] [ 0.676185 0.289765 0.765131 ] [ 0.323815 0.289765 0.734869 ] [ 0.859745 0.382308 0.537405 ] [ 0.140255 0.382308 0.962595 ] [ 0.140255 0.617692 0.462595 ] [ 0.859745 0.617692 0.037405 ] [ 0.292314 0.546284 0.912364 ] [ 0.707686 0.546284 0.587636 ] [ 0.707686 0.453716 0.087636 ] [ 0.292314 0.453716 0.412364 ] [ 0.538813 0.722668 0.558365 ] [ 0.461187 0.722668 0.941635 ] [ 0.5 0.89959 0.25 ] [ 0.5 0.10041 0.75 ] [ 0.538813 0.277332 0.058365 ] [ 0.461187 0.277332 0.441635 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 15.65505082 "source-unit" "angstrom" } "b" { "source-value" 15.0513642645 "source-unit" "angstrom" } "c" { "source-value" 8.64498187808 "source-unit" "angstrom" } "beta" { "source-value" 105.333145359 "source-unit" "degree" } }