{ "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" [ [ 0.75 0.0105 0.241844 ] [ 0.25 0.850603 0.420277 ] [ 0.75 0.649397 0.920277 ] [ 0.25 0.4895 0.741844 ] [ 0.75 0.5105 0.258156 ] [ 0.25 0.350603 0.079723 ] [ 0.75 0.149397 0.579723 ] [ 0.25 0.9895 0.758156 ] [ 0.25 0.814647 0.058506 ] [ 0.75 0.685353 0.558506 ] [ 0.25 0.314647 0.441494 ] [ 0.75 0.185353 0.941494 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.25 0.931714 0.214976 ] [ 0.99922 0.85426 0.597712 ] [ 0.50078 0.85426 0.597712 ] [ 0.75 0.768789 0.379356 ] [ 0.25 0.731211 0.879356 ] [ 0.49922 0.64574 0.097712 ] [ 0.00078 0.64574 0.097712 ] [ 0.75 0.568286 0.714976 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.25 0.431714 0.285024 ] [ 0.99922 0.35426 0.902288 ] [ 0.50078 0.35426 0.902288 ] [ 0.75 0.268789 0.120644 ] [ 0.25 0.231211 0.620644 ] [ 0.49922 0.14574 0.402288 ] [ 0.00078 0.14574 0.402288 ] [ 0.75 0.068286 0.785024 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "W" "W" "W" "W" "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" 5.46648004 "source-unit" "angstrom" } "b" { "source-value" 7.31445318 "source-unit" "angstrom" } "c" { "source-value" 10.72098011 "source-unit" "angstrom" } }