{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnca" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0 0.060376 ] [ 0.75 0.5 0.439624 ] [ 0.75 0 0.939624 ] [ 0.25 0.5 0.560376 ] [ 0.041698 0.366102 0.844238 ] [ 0.541698 0.133898 0.655762 ] [ 0.958302 0.866102 0.655762 ] [ 0.458302 0.633898 0.844238 ] [ 0.958302 0.633898 0.155762 ] [ 0.458302 0.866102 0.344238 ] [ 0.041698 0.133898 0.344238 ] [ 0.541698 0.366102 0.155762 ] [ 0.25 0 0.429974 ] [ 0.75 0.5 0.070026 ] [ 0.75 0 0.570026 ] [ 0.25 0.5 0.929974 ] [ 0.666896 0.301422 0.287004 ] [ 0.166896 0.198578 0.212996 ] [ 0.333104 0.801422 0.212996 ] [ 0.833104 0.698578 0.287004 ] [ 0.333104 0.698578 0.712996 ] [ 0.833104 0.801422 0.787004 ] [ 0.666896 0.198578 0.787004 ] [ 0.166896 0.301422 0.712996 ] [ 0.048648 0.339585 0.432206 ] [ 0.548648 0.160415 0.067794 ] [ 0.951352 0.839585 0.067794 ] [ 0.451352 0.660415 0.432206 ] [ 0.951352 0.660415 0.567794 ] [ 0.451352 0.839585 0.932206 ] [ 0.048648 0.160415 0.932206 ] [ 0.548648 0.339585 0.567794 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 6.41464228 "source-unit" "angstrom" } "b" { "source-value" 6.97243231 "source-unit" "angstrom" } "c" { "source-value" 10.83078325 "source-unit" "angstrom" } }