{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pb2_1a" } "basis-atom-coordinates" { "source-value" [ [ 0.994488 0.994844 0.749968 ] [ 0.494488 0.505156 0.749968 ] [ 0.994488 0.494844 0.250032 ] [ 0.494488 0.005156 0.250032 ] [ 0.096873 0.892684 0.351306 ] [ 0.392965 0.903453 0.851707 ] [ 0.596873 0.607316 0.351306 ] [ 0.892965 0.596547 0.851707 ] [ 0.392965 0.403453 0.148293 ] [ 0.096873 0.392684 0.648694 ] [ 0.892965 0.096547 0.148293 ] [ 0.596873 0.107316 0.648694 ] [ 0.974195 0.974227 0.249938 ] [ 0.224999 0.935154 0.83064 ] [ 0.253044 0.953544 0.310308 ] [ 0.05345 0.928444 0.514132 ] [ 0.445754 0.93184 0.013218 ] [ 0.93623 0.753346 0.794937 ] [ 0.579717 0.774521 0.312661 ] [ 0.43623 0.746654 0.794937 ] [ 0.079717 0.725479 0.312661 ] [ 0.945754 0.56816 0.013218 ] [ 0.55345 0.571556 0.514132 ] [ 0.724999 0.564846 0.83064 ] [ 0.753044 0.546456 0.310308 ] [ 0.474195 0.525773 0.249938 ] [ 0.974195 0.474227 0.750062 ] [ 0.224999 0.435154 0.16936 ] [ 0.253044 0.453544 0.689692 ] [ 0.445754 0.43184 0.986782 ] [ 0.05345 0.428444 0.485868 ] [ 0.93623 0.253346 0.205063 ] [ 0.579717 0.274521 0.687339 ] [ 0.43623 0.246654 0.205063 ] [ 0.079717 0.225479 0.687339 ] [ 0.945754 0.06816 0.986782 ] [ 0.55345 0.071556 0.485868 ] [ 0.753044 0.046456 0.689692 ] [ 0.724999 0.064846 0.16936 ] [ 0.474195 0.025773 0.750062 ] ] } "species" { "source-value" [ "U" "U" "U" "U" "P" "P" "P" "P" "P" "P" "P" "P" "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" 8.87761853 "source-unit" "angstrom" } "b" { "source-value" 8.87839203 "source-unit" "angstrom" } "c" { "source-value" 8.88885491 "source-unit" "angstrom" } }