{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.027483 0.635568 0.25 ] [ 0.527483 0.864432 0.75 ] [ 0.472517 0.135568 0.25 ] [ 0.972517 0.364432 0.75 ] [ 0.218991 0.047454 0.25 ] [ 0.097339 0.31984 0.61706 ] [ 0.281009 0.547454 0.25 ] [ 0.902661 0.68016 0.38294 ] [ 0.402661 0.81984 0.61706 ] [ 0.781009 0.952546 0.75 ] [ 0.597339 0.18016 0.38294 ] [ 0.597339 0.18016 0.11706 ] [ 0.402661 0.81984 0.88294 ] [ 0.902661 0.68016 0.11706 ] [ 0.097339 0.31984 0.88294 ] [ 0.718991 0.452546 0.75 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "C" "C" "C" "C" "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" 4.54339549 "source-unit" "angstrom" } "b" { "source-value" 6.66148824 "source-unit" "angstrom" } "c" { "source-value" 8.53194496 "source-unit" "angstrom" } }