{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.900369 0.928813 0.435624 ] [ 0.599631 0.928813 0.935624 ] [ 0.392312 0.914769 0.749232 ] [ 0.107688 0.914769 0.249232 ] [ 0.095006 0.833821 0.002588 ] [ 0.404994 0.833821 0.502588 ] [ 0.608016 0.824562 0.326161 ] [ 0.891984 0.824562 0.826161 ] [ 0.415952 0.804188 0.137557 ] [ 0.084048 0.804188 0.637557 ] [ 0.915952 0.695812 0.137557 ] [ 0.584048 0.695812 0.637557 ] [ 0.108016 0.675438 0.326161 ] [ 0.391984 0.675438 0.826161 ] [ 0.595006 0.666179 0.002588 ] [ 0.904994 0.666179 0.502588 ] [ 0.607688 0.585231 0.249232 ] [ 0.892312 0.585231 0.749232 ] [ 0.099631 0.571187 0.935624 ] [ 0.400369 0.571187 0.435624 ] [ 0.900369 0.428813 0.064376 ] [ 0.599631 0.428813 0.564376 ] [ 0.107688 0.414769 0.250768 ] [ 0.392312 0.414769 0.750768 ] [ 0.404994 0.333821 0.997412 ] [ 0.095006 0.333821 0.497412 ] [ 0.891984 0.324562 0.673839 ] [ 0.608016 0.324562 0.173839 ] [ 0.415952 0.304188 0.362443 ] [ 0.084048 0.304188 0.862443 ] [ 0.915952 0.195812 0.362443 ] [ 0.584048 0.195812 0.862443 ] [ 0.391984 0.175438 0.673839 ] [ 0.108016 0.175438 0.173839 ] [ 0.595006 0.166179 0.497412 ] [ 0.904994 0.166179 0.997412 ] [ 0.607688 0.085231 0.250768 ] [ 0.892312 0.085231 0.750768 ] [ 0.099631 0.071187 0.564376 ] [ 0.400369 0.071187 0.064376 ] [ 0.823132 0.962593 0.122837 ] [ 0.676868 0.962593 0.622837 ] [ 0.323132 0.537407 0.122837 ] [ 0.176868 0.537407 0.622837 ] [ 0.676868 0.462593 0.877163 ] [ 0.823132 0.462593 0.377163 ] [ 0.323132 0.037407 0.377163 ] [ 0.176868 0.037407 0.877163 ] [ 0.131708 0.95292 0.120013 ] [ 0.368292 0.95292 0.620013 ] [ 0.765567 0.880957 0.709181 ] [ 0.734433 0.880957 0.209181 ] [ 0.701415 0.866018 0.047033 ] [ 0.798585 0.866018 0.547033 ] [ 0.238356 0.865002 0.375618 ] [ 0.261644 0.865002 0.875618 ] [ 0.761644 0.634998 0.875618 ] [ 0.738356 0.634998 0.375618 ] [ 0.201415 0.633982 0.047033 ] [ 0.298585 0.633982 0.547033 ] [ 0.234433 0.619043 0.209181 ] [ 0.265567 0.619043 0.709181 ] [ 0.631708 0.54708 0.120013 ] [ 0.868292 0.54708 0.620013 ] [ 0.368292 0.45292 0.879987 ] [ 0.131708 0.45292 0.379987 ] [ 0.734433 0.380957 0.290819 ] [ 0.765567 0.380957 0.790819 ] [ 0.798585 0.366018 0.952967 ] [ 0.701415 0.366018 0.452967 ] [ 0.261644 0.365002 0.624382 ] [ 0.238356 0.365002 0.124382 ] [ 0.761644 0.134998 0.624382 ] [ 0.738356 0.134998 0.124382 ] [ 0.201415 0.133982 0.452967 ] [ 0.298585 0.133982 0.952967 ] [ 0.234433 0.119043 0.290819 ] [ 0.265567 0.119043 0.790819 ] [ 0.631708 0.04708 0.379987 ] [ 0.868292 0.04708 0.879987 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "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" 6.97483649 "source-unit" "angstrom" } "b" { "source-value" 12.1234698 "source-unit" "angstrom" } "c" { "source-value" 21.24204046 "source-unit" "angstrom" } }