{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0.636316 0.84391 0.315905 ] [ 0.636316 0.34391 0.184095 ] [ 0.863684 0.34391 0.684095 ] [ 0.363684 0.15609 0.684095 ] [ 0.136316 0.15609 0.184095 ] [ 0.363684 0.65609 0.815905 ] [ 0.136316 0.65609 0.315905 ] [ 0.863684 0.84391 0.815905 ] [ 0.639716 0.20457 0.921819 ] [ 0.860284 0.20457 0.421819 ] [ 0.860284 0.70457 0.078181 ] [ 0.139716 0.79543 0.578181 ] [ 0.639716 0.70457 0.578181 ] [ 0.360284 0.79543 0.078181 ] [ 0.360284 0.29543 0.421819 ] [ 0.139716 0.29543 0.921819 ] [ 0.173812 0.382478 0.783534 ] [ 0.826188 0.617522 0.216466 ] [ 0.673812 0.117522 0.783534 ] [ 0.826188 0.117522 0.283534 ] [ 0.326188 0.882478 0.216466 ] [ 0.673812 0.617522 0.716466 ] [ 0.326188 0.382478 0.283534 ] [ 0.173812 0.882478 0.716466 ] [ 0.382025 0.731908 0.980629 ] [ 0.882025 0.768092 0.980629 ] [ 0.882025 0.268092 0.519371 ] [ 0.617975 0.268092 0.019371 ] [ 0.117975 0.731908 0.480629 ] [ 0.617975 0.768092 0.480629 ] [ 0.382025 0.231908 0.519371 ] [ 0.117975 0.231908 0.019371 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.65889287 "source-unit" "angstrom" } "b" { "source-value" 7.22270335 "source-unit" "angstrom" } "c" { "source-value" 11.00475264 "source-unit" "angstrom" } }