{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.973269 0.783837 ] [ 0.75 0.026731 0.216163 ] [ 0.25 0.473269 0.716163 ] [ 0.75 0.526731 0.283837 ] [ 0.25 0.68586 0.087495 ] [ 0.75 0.31414 0.912505 ] [ 0.25 0.18586 0.412505 ] [ 0.75 0.81414 0.587495 ] [ 0.25 0.70007 0.430361 ] [ 0.75 0.29993 0.569639 ] [ 0.25 0.20007 0.069639 ] [ 0.75 0.79993 0.930361 ] [ 0.022972 0.321747 0.111508 ] [ 0.522972 0.678253 0.888492 ] [ 0.977028 0.178253 0.611508 ] [ 0.022972 0.821747 0.388492 ] [ 0.522972 0.178253 0.611508 ] [ 0.477028 0.321747 0.111508 ] [ 0.977028 0.678253 0.888492 ] [ 0.477028 0.821747 0.388492 ] [ 0.75 0.964334 0.806231 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0 0 0 ] [ 0.25 0.035666 0.193769 ] [ 0.75 0.464334 0.693769 ] [ 0.25 0.535666 0.306231 ] [ 0.75 0.731031 0.091035 ] [ 0.25 0.768969 0.591035 ] [ 0.75 0.231031 0.408965 ] [ 0.5 0.5 0.5 ] [ 0.25 0.268969 0.908965 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "V" "V" "V" "V" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.77548046 "source-unit" "angstrom" } "b" { "source-value" 7.51780682 "source-unit" "angstrom" } "c" { "source-value" 11.5711212 "source-unit" "angstrom" } }