{ "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" [ [ 0.987284 0.25 0.380646 ] [ 0.512716 0.75 0.880646 ] [ 0.487284 0.25 0.119354 ] [ 0.012716 0.75 0.619354 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.313198 0.25 0.762055 ] [ 0.686802 0.75 0.237945 ] [ 0.186802 0.75 0.262055 ] [ 0.813198 0.25 0.737945 ] [ 0.615521 0.007477 0.334145 ] [ 0.115521 0.492523 0.165855 ] [ 0.384479 0.507477 0.665855 ] [ 0.884479 0.992523 0.834145 ] [ 0.384479 0.992523 0.665855 ] [ 0.884479 0.507477 0.834145 ] [ 0.615521 0.492523 0.334145 ] [ 0.115521 0.007477 0.165855 ] [ 0.737993 0.055214 0.57503 ] [ 0.237993 0.444786 0.92497 ] [ 0.262007 0.555214 0.42497 ] [ 0.762007 0.944786 0.07503 ] [ 0.072153 0.25 0.663635 ] [ 0.572153 0.25 0.836365 ] [ 0.927847 0.75 0.336365 ] [ 0.427847 0.75 0.163635 ] [ 0.43573 0.25 0.484516 ] [ 0.93573 0.25 0.015484 ] [ 0.56427 0.75 0.515484 ] [ 0.06427 0.75 0.984516 ] [ 0.237993 0.055214 0.92497 ] [ 0.737993 0.444786 0.57503 ] [ 0.762007 0.555214 0.07503 ] [ 0.262007 0.944786 0.42497 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Al" "Al" "Al" "Al" "Cu" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 6.7372304 "source-unit" "angstrom" } "b" { "source-value" 7.15358526 "source-unit" "angstrom" } "c" { "source-value" 9.95376654 "source-unit" "angstrom" } }