{ "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" [ [ 0.281952 0.523988 0.144381 ] [ 0.718048 0.023988 0.355619 ] [ 0.718048 0.476012 0.855619 ] [ 0.54961 0.901261 0.180526 ] [ 0.742293 0.787147 0.357621 ] [ 0.742293 0.712853 0.857621 ] [ 0.257707 0.287147 0.142379 ] [ 0.45039 0.401261 0.319474 ] [ 0.257707 0.212853 0.642379 ] [ 0.45039 0.098739 0.819474 ] [ 0.281952 0.976012 0.644381 ] [ 0.54961 0.598739 0.680526 ] [ 0.527863 0.005898 0.249356 ] [ 0.151867 0.40763 0.097484 ] [ 0.151867 0.09237 0.597484 ] [ 0.472137 0.994102 0.750644 ] [ 0.645518 0.713611 0.740762 ] [ 0.848133 0.90763 0.402516 ] [ 0.848133 0.59237 0.902516 ] [ 0.354482 0.213611 0.759238 ] [ 0.472137 0.505898 0.250644 ] [ 0.354482 0.286389 0.259238 ] [ 0.645518 0.786389 0.240762 ] [ 0.527863 0.494102 0.749356 ] [ 0.555276 0.243516 0.598151 ] [ 0.444724 0.756484 0.401849 ] [ 0.002323 0.616668 0.16151 ] [ 0.997677 0.116668 0.33849 ] [ 0.18841 0.059615 0.88146 ] [ 0.18841 0.440385 0.38146 ] [ 0.997677 0.383332 0.83849 ] [ 0.81159 0.940385 0.11854 ] [ 0.002323 0.883332 0.66151 ] [ 0.555276 0.256484 0.098151 ] [ 0.81159 0.559615 0.61854 ] [ 0.444724 0.743516 0.901849 ] [ 0.908151 0.69557 0.396145 ] [ 0.614803 0.089265 0.417283 ] [ 0.668755 0.386174 0.397948 ] [ 0.091849 0.19557 0.103855 ] [ 0.668755 0.113826 0.897948 ] [ 0.331245 0.886174 0.102052 ] [ 0.385197 0.589265 0.082717 ] [ 0.908151 0.80443 0.896145 ] [ 0.614803 0.410735 0.917283 ] [ 0.331245 0.613826 0.602052 ] [ 0.385197 0.910735 0.582717 ] [ 0.091849 0.30443 0.603855 ] ] } "species" { "source-value" [ "S" "S" "S" "S" "S" "S" "S" "S" "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" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.83108812 "source-unit" "angstrom" } "b" { "source-value" 11.6168217 "source-unit" "angstrom" } "c" { "source-value" 14.28561722 "source-unit" "angstrom" } "beta" { "source-value" 108.0450045 "source-unit" "degree" } }