{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.974776 0.620699 0.75 ] [ 0.025224 0.379301 0.25 ] [ 0.546842 0.090757 0.25 ] [ 0.525224 0.120699 0.75 ] [ 0.474776 0.879301 0.25 ] [ 0.453158 0.909243 0.75 ] [ 0.953158 0.590757 0.25 ] [ 0.046842 0.409243 0.75 ] [ 0.275756 0.557493 0.75 ] [ 0.775756 0.942507 0.25 ] [ 0.224244 0.057493 0.75 ] [ 0.724244 0.442507 0.25 ] [ 0.724202 0.056833 0.25 ] [ 0.066134 0.497748 0.25 ] [ 0.933866 0.502252 0.75 ] [ 0.433866 0.997748 0.25 ] [ 0.343889 0.14368 0.75 ] [ 0.843889 0.35632 0.25 ] [ 0.156111 0.64368 0.75 ] [ 0.566134 0.002252 0.75 ] [ 0.275798 0.943167 0.75 ] [ 0.224202 0.443167 0.75 ] [ 0.656111 0.85632 0.25 ] [ 0.775798 0.556833 0.25 ] [ 0.124232 0.835979 0.513009 ] [ 0.391842 0.808038 0.153738 ] [ 0.875768 0.164021 0.013009 ] [ 0.274209 0.586983 0.954419 ] [ 0.375768 0.335979 0.513009 ] [ 0.517654 0.1812 0.153826 ] [ 0.774209 0.913017 0.045581 ] [ 0.108158 0.308038 0.346262 ] [ 0.624232 0.664021 0.486991 ] [ 0.891842 0.691962 0.653738 ] [ 0.608158 0.191962 0.846262 ] [ 0.585441 0.487107 0.860302 ] [ 0.225791 0.086983 0.545581 ] [ 0.017654 0.3188 0.653826 ] [ 0.774209 0.913017 0.454419 ] [ 0.482346 0.8188 0.653826 ] [ 0.914559 0.987107 0.639698 ] [ 0.914559 0.987107 0.860302 ] [ 0.085441 0.012893 0.360302 ] [ 0.725791 0.413017 0.045581 ] [ 0.085441 0.012893 0.139698 ] [ 0.482346 0.8188 0.846174 ] [ 0.414559 0.512893 0.360302 ] [ 0.017654 0.3188 0.846174 ] [ 0.225791 0.086983 0.954419 ] [ 0.891842 0.691962 0.846262 ] [ 0.982346 0.6812 0.153826 ] [ 0.725791 0.413017 0.454419 ] [ 0.391842 0.808038 0.346262 ] [ 0.585441 0.487107 0.639698 ] [ 0.875768 0.164021 0.486991 ] [ 0.414559 0.512893 0.139698 ] [ 0.274209 0.586983 0.545581 ] [ 0.517654 0.1812 0.346174 ] [ 0.375768 0.335979 0.986991 ] [ 0.624232 0.664021 0.013009 ] [ 0.108158 0.308038 0.153738 ] [ 0.608158 0.191962 0.653738 ] [ 0.982346 0.6812 0.346174 ] [ 0.124232 0.835979 0.986991 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "P" "P" "P" "P" "P" "P" "P" "P" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.99715433 "source-unit" "angstrom" } "b" { "source-value" 13.01560112 "source-unit" "angstrom" } "c" { "source-value" 16.34346003 "source-unit" "angstrom" } }