{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.484476 0.518521 0.404051 ] [ 0.984476 0.981479 0.095949 ] [ 0.515524 0.018521 0.595949 ] [ 0.015524 0.481479 0.904051 ] [ 0.515524 0.481479 0.595949 ] [ 0.015524 0.018521 0.904051 ] [ 0.484476 0.981479 0.404051 ] [ 0.984476 0.518521 0.095949 ] [ 0.039799 0.75 0.314493 ] [ 0.539799 0.75 0.185507 ] [ 0.960201 0.25 0.685507 ] [ 0.460201 0.25 0.814493 ] [ 0.93135 0.75 0.610017 ] [ 0.43135 0.75 0.889983 ] [ 0.06865 0.25 0.389983 ] [ 0.56865 0.25 0.110017 ] [ 0.123849 0.402774 0.270192 ] [ 0.623849 0.097226 0.229808 ] [ 0.876151 0.902774 0.729808 ] [ 0.376151 0.597226 0.770192 ] [ 0.876151 0.597226 0.729808 ] [ 0.376151 0.902774 0.770192 ] [ 0.123849 0.097226 0.270192 ] [ 0.623849 0.402774 0.229808 ] [ 0.833404 0.75 0.480688 ] [ 0.333404 0.75 0.019312 ] [ 0.166596 0.25 0.519312 ] [ 0.666596 0.25 0.980688 ] [ 0.20255 0.75 0.512459 ] [ 0.70255 0.75 0.987541 ] [ 0.79745 0.25 0.487541 ] [ 0.29745 0.25 0.012459 ] [ 0.775753 0.75 0.552132 ] [ 0.275753 0.75 0.947868 ] [ 0.224247 0.25 0.447868 ] [ 0.724247 0.25 0.052132 ] [ 0.886225 0.75 0.767338 ] [ 0.386225 0.75 0.732662 ] [ 0.113775 0.25 0.232662 ] [ 0.613775 0.25 0.267338 ] [ 0.132918 0.75 0.586087 ] [ 0.632918 0.75 0.913913 ] [ 0.867082 0.25 0.413913 ] [ 0.367082 0.25 0.086087 ] [ 0.029967 0.75 0.460048 ] [ 0.529967 0.75 0.039952 ] [ 0.970033 0.25 0.539952 ] [ 0.470033 0.25 0.960048 ] [ 0.117623 0.404779 0.344371 ] [ 0.617623 0.095221 0.155629 ] [ 0.882377 0.904779 0.655629 ] [ 0.382377 0.595221 0.844371 ] [ 0.882377 0.595221 0.655629 ] [ 0.382377 0.904779 0.844371 ] [ 0.117623 0.095221 0.344371 ] [ 0.617623 0.404779 0.155629 ] [ 0.137819 0.552596 0.234319 ] [ 0.637819 0.947404 0.265681 ] [ 0.862181 0.052596 0.765681 ] [ 0.362181 0.447404 0.734319 ] [ 0.862181 0.447404 0.765681 ] [ 0.362181 0.052596 0.734319 ] [ 0.137819 0.947404 0.234319 ] [ 0.637819 0.552596 0.265681 ] [ 0.674824 0.406262 0.499599 ] [ 0.174823 0.093738 0.000401 ] [ 0.325177 0.906262 0.500401 ] [ 0.825176 0.593738 0.999599 ] [ 0.325177 0.593738 0.500401 ] [ 0.825176 0.906262 0.999599 ] [ 0.674824 0.093738 0.499599 ] [ 0.174823 0.406262 0.000401 ] [ 0.341432 0.75 0.351618 ] [ 0.841432 0.75 0.148382 ] [ 0.658568 0.25 0.648382 ] [ 0.158568 0.25 0.851618 ] [ 0.689722 0.75 0.425545 ] [ 0.189722 0.75 0.074455 ] [ 0.310278 0.25 0.574455 ] [ 0.810278 0.25 0.925545 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" 6.6461636 "source-unit" "angstrom" } "b" { "source-value" 7.88841879 "source-unit" "angstrom" } "c" { "source-value" 18.67183845 "source-unit" "angstrom" } }