{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.558823 0.497909 0.786689 ] [ 0.441177 0.502091 0.213311 ] [ 0.206605 0.231131 0.014089 ] [ 0.793395 0.768869 0.985911 ] [ 0.096593 0.387899 0.147435 ] [ 0.903407 0.612101 0.852565 ] [ 0.149847 0.628466 0.572106 ] [ 0.850153 0.371534 0.427894 ] [ 0.875673 0.377294 0.490695 ] [ 0.124327 0.622706 0.509305 ] [ 0.3394 0.07616 0.648727 ] [ 0.6606 0.92384 0.351273 ] [ 0.241717 0.018461 0.274983 ] [ 0.758283 0.981539 0.725017 ] [ 0.861576 0.112865 0.696315 ] [ 0.138424 0.887135 0.303685 ] [ 0.832403 0.487101 0.01216 ] [ 0.167597 0.512899 0.98784 ] [ 0.5 0.5 0.5 ] [ 0.111806 0.091674 0.054501 ] [ 0.888194 0.908326 0.945499 ] [ 0.98307 0.309327 0.789995 ] [ 0.01693 0.690673 0.210005 ] [ 0.561769 0.081861 0.182608 ] [ 0.438231 0.918139 0.817392 ] [ 0.926166 0.223415 0.10779 ] [ 0.073834 0.776585 0.89221 ] [ 0.449993 0.38202 0.605562 ] [ 0.550007 0.61798 0.394438 ] [ 0.849909 0.308682 0.74013 ] [ 0.150091 0.691318 0.25987 ] [ 0.808266 0.550736 0.914918 ] [ 0.191734 0.449264 0.085082 ] [ 0.657534 0.038451 0.299919 ] [ 0.342466 0.961549 0.700081 ] [ 0.548137 0.250715 0.123488 ] [ 0.451863 0.749285 0.876512 ] [ 0.340612 0.986575 0.949315 ] [ 0.659388 0.013425 0.050685 ] [ 0.411004 0.011192 0.277248 ] [ 0.588996 0.988808 0.722752 ] [ 0.135634 0.000714 0.275921 ] [ 0.864366 0.999286 0.724079 ] [ 0.903035 0.334572 0.175812 ] [ 0.096965 0.665428 0.824188 ] [ 0.378078 0.319185 0.546071 ] [ 0.621922 0.680815 0.453929 ] [ 0.957163 0.860998 0.13957 ] [ 0.042837 0.139002 0.86043 ] ] } "species" { "source-value" [ "K" "K" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Ru" "Ru" "S" "S" "S" "S" "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" 9.13357404 "source-unit" "angstrom" } "b" { "source-value" 9.25166193 "source-unit" "angstrom" } "c" { "source-value" 9.64572183 "source-unit" "angstrom" } "alpha" { "source-value" 68.89769192 "source-unit" "degree" } "beta" { "source-value" 66.08045138 "source-unit" "degree" } "gamma" { "source-value" 77.18085061 "source-unit" "degree" } }