{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcca" } "basis-atom-coordinates" { "source-value" [ [ 0.127418 0.480512 0.092509 ] [ 0.127418 0.519488 0.407491 ] [ 0.372582 0.519488 0.592509 ] [ 0.372582 0.480512 0.907491 ] [ 0.872582 0.519488 0.907491 ] [ 0.872582 0.480512 0.592509 ] [ 0.627418 0.480512 0.407491 ] [ 0.627418 0.519488 0.092509 ] [ 0.257601 0.542592 0.167928 ] [ 0.257601 0.457408 0.332072 ] [ 0.242399 0.457408 0.667928 ] [ 0.242399 0.542592 0.832072 ] [ 0.742399 0.457408 0.832072 ] [ 0.742399 0.542592 0.667928 ] [ 0.757601 0.542592 0.332072 ] [ 0.757601 0.457408 0.167928 ] [ 0.109235 0.210681 0.064455 ] [ 0.109235 0.789319 0.435545 ] [ 0.390765 0.789319 0.564455 ] [ 0.390765 0.210681 0.935545 ] [ 0.890765 0.789319 0.935545 ] [ 0.890765 0.210681 0.564455 ] [ 0.609235 0.210681 0.435545 ] [ 0.609235 0.789319 0.064455 ] [ 0.233487 0.072871 0.116152 ] [ 0.233487 0.927129 0.383848 ] [ 0.266513 0.927129 0.616152 ] [ 0.266513 0.072871 0.883848 ] [ 0.766513 0.927129 0.883848 ] [ 0.766513 0.072871 0.616152 ] [ 0.733487 0.072871 0.383848 ] [ 0.733487 0.927129 0.116152 ] [ 0.398294 0 0.25 ] [ 0.101706 0 0.75 ] [ 0.601706 0 0.75 ] [ 0.898294 0 0.25 ] [ 0.259789 0.302753 0.149877 ] [ 0.259789 0.697247 0.350123 ] [ 0.240211 0.697247 0.649877 ] [ 0.240211 0.302753 0.850123 ] [ 0.740211 0.697247 0.850123 ] [ 0.740211 0.302753 0.649877 ] [ 0.759789 0.302753 0.350123 ] [ 0.759789 0.697247 0.149877 ] [ 0.406382 0.26808 0.223424 ] [ 0.406382 0.73192 0.276576 ] [ 0.093618 0.73192 0.723424 ] [ 0.093618 0.26808 0.776576 ] [ 0.593618 0.73192 0.776576 ] [ 0.593618 0.26808 0.723424 ] [ 0.906382 0.26808 0.276576 ] [ 0.906382 0.73192 0.223424 ] [ 0.211823 0.452496 0.135523 ] [ 0.211823 0.547504 0.364477 ] [ 0.288177 0.547504 0.635523 ] [ 0.288177 0.452496 0.864477 ] [ 0.788177 0.547504 0.864477 ] [ 0.788177 0.452496 0.635523 ] [ 0.711823 0.452496 0.364477 ] [ 0.711823 0.547504 0.135523 ] [ 0.196662 0.187388 0.107094 ] [ 0.196662 0.812612 0.392906 ] [ 0.303338 0.812612 0.607094 ] [ 0.303338 0.187388 0.892906 ] [ 0.803338 0.812612 0.892906 ] [ 0.803338 0.187388 0.607094 ] [ 0.696662 0.187388 0.392906 ] [ 0.696662 0.812612 0.107094 ] [ 0.25 0.237235 0.5 ] [ 0.25 0.762765 0 ] [ 0.75 0.762765 0.5 ] [ 0.75 0.237235 0 ] [ 0.4142 0.337417 0.506745 ] [ 0.4142 0.662583 0.993255 ] [ 0.0858 0.662583 0.006745 ] [ 0.0858 0.337417 0.493255 ] [ 0.5858 0.662583 0.493255 ] [ 0.5858 0.337417 0.006745 ] [ 0.9142 0.337417 0.993255 ] [ 0.9142 0.662583 0.506745 ] [ 0.270718 0.139864 0.434403 ] [ 0.270718 0.860136 0.065597 ] [ 0.229282 0.860136 0.934403 ] [ 0.229282 0.139864 0.565597 ] [ 0.729282 0.860136 0.565597 ] [ 0.729282 0.139864 0.934403 ] [ 0.770718 0.139864 0.065597 ] [ 0.770718 0.860136 0.434403 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Au" "Au" "Au" "Au" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "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" 7.28949575 "source-unit" "angstrom" } "b" { "source-value" 8.45780876 "source-unit" "angstrom" } "c" { "source-value" 18.12793177 "source-unit" "angstrom" } }