{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.087069 0.19111 0.322108 ] [ 0.912931 0.80889 0.677892 ] [ 0.412931 0.69111 0.177892 ] [ 0.587069 0.30889 0.822108 ] [ 0.278971 0.176835 0.97735 ] [ 0.683192 0.095809 0.364023 ] [ 0.816808 0.595809 0.135977 ] [ 0.221029 0.676835 0.52265 ] [ 0.778971 0.323165 0.47735 ] [ 0.316808 0.904191 0.635977 ] [ 0.183192 0.404191 0.864023 ] [ 0.721029 0.823165 0.02265 ] [ 0.001041 0.229318 0.950046 ] [ 0.498959 0.729318 0.549954 ] [ 0.501041 0.270682 0.450046 ] [ 0.998959 0.770682 0.049954 ] [ 0.529106 0.118289 0.38901 ] [ 0.374606 0.624095 0.503968 ] [ 0.470894 0.881711 0.61099 ] [ 0.029106 0.381711 0.88901 ] [ 0.874606 0.875905 0.003968 ] [ 0.970894 0.618289 0.11099 ] [ 0.625394 0.375905 0.496032 ] [ 0.125394 0.124095 0.996032 ] [ 0.360509 0.812292 0.813035 ] [ 0.860509 0.687708 0.313035 ] [ 0.139491 0.312292 0.686965 ] [ 0.639491 0.187708 0.186965 ] [ 0.547655 0.653294 0.10236 ] [ 0.782708 0.763356 0.748687 ] [ 0.453797 0.489418 0.248333 ] [ 0.953797 0.010582 0.748333 ] [ 0.951443 0.285189 0.198515 ] [ 0.278028 0.594383 0.052832 ] [ 0.048557 0.714811 0.801485 ] [ 0.221972 0.094383 0.447168 ] [ 0.119164 0.390821 0.399876 ] [ 0.952345 0.153294 0.39764 ] [ 0.880836 0.609179 0.600124 ] [ 0.282708 0.736644 0.248687 ] [ 0.452345 0.346706 0.89764 ] [ 0.046203 0.989418 0.251667 ] [ 0.619164 0.109179 0.899876 ] [ 0.548557 0.785189 0.301485 ] [ 0.217292 0.236644 0.251313 ] [ 0.047655 0.846706 0.60236 ] [ 0.546203 0.510582 0.751667 ] [ 0.778028 0.905617 0.552832 ] [ 0.380836 0.890821 0.100124 ] [ 0.717292 0.263356 0.751313 ] [ 0.721972 0.405617 0.947168 ] [ 0.451443 0.214811 0.698515 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.6776971083 "source-unit" "angstrom" } "b" { "source-value" 8.54365698 "source-unit" "angstrom" } "c" { "source-value" 12.6118281394 "source-unit" "angstrom" } "beta" { "source-value" 108.381419844 "source-unit" "degree" } }