{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0.248724 0.964185 0.115568 ] [ 0.751276 0.464185 0.115568 ] [ 0.251276 0.464185 0.384432 ] [ 0.748724 0.964185 0.384432 ] [ 0.251276 0.035815 0.615568 ] [ 0.748724 0.535815 0.615568 ] [ 0.248724 0.535815 0.884432 ] [ 0.751276 0.035815 0.884432 ] [ 0.476158 0.25 0 ] [ 0.523842 0.75 0 ] [ 0.103671 0.617482 0.147998 ] [ 0.896329 0.117482 0.147998 ] [ 0.396329 0.117482 0.352002 ] [ 0.603671 0.617482 0.352002 ] [ 0.023842 0.75 0.5 ] [ 0.976158 0.25 0.5 ] [ 0.396329 0.382518 0.647998 ] [ 0.603671 0.882518 0.647998 ] [ 0.103671 0.882518 0.852002 ] [ 0.896329 0.382518 0.852002 ] [ 0.817822 0.069171 0.029822 ] [ 0.182178 0.569171 0.029822 ] [ 0.632361 0.630897 0.068939 ] [ 0.367639 0.130897 0.068939 ] [ 0.580139 0.330927 0.098719 ] [ 0.419861 0.830927 0.098719 ] [ 0.086379 0.103771 0.144337 ] [ 0.913621 0.603771 0.144337 ] [ 0.130817 0.801598 0.176194 ] [ 0.869183 0.301598 0.176194 ] [ 0.182894 0.498213 0.236901 ] [ 0.817106 0.998213 0.236901 ] [ 0.317106 0.998213 0.263099 ] [ 0.682894 0.498213 0.263099 ] [ 0.369183 0.301598 0.323806 ] [ 0.630817 0.801598 0.323806 ] [ 0.413621 0.603771 0.355663 ] [ 0.586379 0.103771 0.355663 ] [ 0.080139 0.330927 0.401281 ] [ 0.919861 0.830927 0.401281 ] [ 0.132361 0.630897 0.431061 ] [ 0.867639 0.130897 0.431061 ] [ 0.317822 0.069171 0.470178 ] [ 0.682178 0.569171 0.470178 ] [ 0.317822 0.430829 0.529822 ] [ 0.682178 0.930829 0.529822 ] [ 0.132361 0.869103 0.568939 ] [ 0.867639 0.369103 0.568939 ] [ 0.080139 0.169073 0.598719 ] [ 0.919861 0.669073 0.598719 ] [ 0.413621 0.896229 0.644337 ] [ 0.586379 0.396229 0.644337 ] [ 0.369183 0.198402 0.676194 ] [ 0.630817 0.698402 0.676194 ] [ 0.317106 0.501787 0.736901 ] [ 0.682894 0.001787 0.736901 ] [ 0.182894 0.001787 0.763099 ] [ 0.817106 0.501787 0.763099 ] [ 0.130817 0.698402 0.823806 ] [ 0.869183 0.198402 0.823806 ] [ 0.086379 0.396229 0.855663 ] [ 0.913621 0.896229 0.855663 ] [ 0.419861 0.669073 0.901281 ] [ 0.580139 0.169073 0.901281 ] [ 0.367639 0.369103 0.931061 ] [ 0.632361 0.869103 0.931061 ] [ 0.182178 0.930829 0.970178 ] [ 0.817822 0.430829 0.970178 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" "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" 8.70960925 "source-unit" "angstrom" } "b" { "source-value" 8.78209279 "source-unit" "angstrom" } "c" { "source-value" 12.20260047 "source-unit" "angstrom" } }