{ "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" [ [ 0.144374 0.138384 0.041433 ] [ 0.855626 0.138384 0.458567 ] [ 0.855626 0.861616 0.958567 ] [ 0.144374 0.861616 0.541433 ] [ 0 0.3115 0.25 ] [ 0 0.6885 0.75 ] [ 0 0.618398 0.25 ] [ 0 0.381602 0.75 ] [ 0.644374 0.638384 0.041433 ] [ 0.355626 0.638384 0.458567 ] [ 0.355626 0.361616 0.958567 ] [ 0.644374 0.361616 0.541433 ] [ 0.5 0.8115 0.25 ] [ 0.5 0.1885 0.75 ] [ 0.5 0.118398 0.25 ] [ 0.5 0.881602 0.75 ] [ 0.708457 0.932953 0.536143 ] [ 0.291543 0.932953 0.963857 ] [ 0.291543 0.067047 0.463857 ] [ 0.708457 0.067047 0.036143 ] [ 0.67492 0.027614 0.621619 ] [ 0.32508 0.027614 0.878381 ] [ 0.32508 0.972386 0.378381 ] [ 0.67492 0.972386 0.121619 ] [ 0.933188 0.941126 0.655336 ] [ 0.066812 0.941126 0.844664 ] [ 0.066812 0.058874 0.344664 ] [ 0.933188 0.058874 0.155336 ] [ 0.208457 0.432953 0.536143 ] [ 0.791543 0.432953 0.963857 ] [ 0.791543 0.567047 0.463857 ] [ 0.208457 0.567047 0.036143 ] [ 0.17492 0.527614 0.621619 ] [ 0.82508 0.527614 0.878381 ] [ 0.82508 0.472386 0.378381 ] [ 0.17492 0.472386 0.121619 ] [ 0.433188 0.441126 0.655336 ] [ 0.566812 0.441126 0.844664 ] [ 0.566812 0.558874 0.344664 ] [ 0.433188 0.558874 0.155336 ] [ 0.804616 0.834785 0.343944 ] [ 0.195384 0.834785 0.156056 ] [ 0.195384 0.165215 0.656056 ] [ 0.804616 0.165215 0.843944 ] [ 0.304616 0.334785 0.343944 ] [ 0.695384 0.334785 0.156056 ] [ 0.695384 0.665215 0.656056 ] [ 0.304616 0.665215 0.843944 ] [ 0.891237 0.783137 0.350496 ] [ 0.108763 0.783137 0.149504 ] [ 0.108763 0.216863 0.649504 ] [ 0.891237 0.216863 0.850496 ] [ 0.705246 0.852319 0.169315 ] [ 0.294754 0.852319 0.330685 ] [ 0.294754 0.147681 0.830685 ] [ 0.705246 0.147681 0.669315 ] [ 0.814733 0.87001 0.512131 ] [ 0.185267 0.87001 0.987869 ] [ 0.185267 0.12999 0.487869 ] [ 0.814733 0.12999 0.012131 ] [ 0.647867 0.960886 0.571158 ] [ 0.352133 0.960886 0.928842 ] [ 0.352133 0.039114 0.428842 ] [ 0.647867 0.039114 0.071158 ] [ 0 0.985511 0.75 ] [ 0 0.014489 0.25 ] [ 0.391237 0.283137 0.350496 ] [ 0.608763 0.283137 0.149504 ] [ 0.608763 0.716863 0.649504 ] [ 0.391237 0.716863 0.850496 ] [ 0.205246 0.352319 0.169315 ] [ 0.794754 0.352319 0.330685 ] [ 0.794754 0.647681 0.830685 ] [ 0.205246 0.647681 0.669315 ] [ 0.314733 0.37001 0.512131 ] [ 0.685267 0.37001 0.987869 ] [ 0.685267 0.62999 0.487869 ] [ 0.314733 0.62999 0.012131 ] [ 0.147867 0.460886 0.571158 ] [ 0.852133 0.460886 0.928842 ] [ 0.852133 0.539114 0.428842 ] [ 0.147867 0.539114 0.071158 ] [ 0.5 0.485511 0.75 ] [ 0.5 0.514489 0.25 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 12.6335095405 "source-unit" "angstrom" } "b" { "source-value" 13.9879060768 "source-unit" "angstrom" } "c" { "source-value" 7.59276508811 "source-unit" "angstrom" } "beta" { "source-value" 120.153397092 "source-unit" "degree" } }