{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-42_1m" } "basis-atom-coordinates" { "source-value" [ [ 0.667224 0.167224 0.509164 ] [ 0.832776 0.667224 0.490836 ] [ 0.167224 0.332776 0.490836 ] [ 0.332776 0.832776 0.509164 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.86595 0.36595 0.975522 ] [ 0.63405 0.86595 0.024478 ] [ 0.36595 0.13405 0.024478 ] [ 0.13405 0.63405 0.975522 ] [ 0.69779 0.42115 0.843763 ] [ 0.30221 0.57885 0.843763 ] [ 0.42115 0.30221 0.156237 ] [ 0.57885 0.69779 0.156237 ] [ 0.92115 0.19779 0.843763 ] [ 0.80221 0.92115 0.156237 ] [ 0.19779 0.07885 0.156237 ] [ 0.07885 0.80221 0.843763 ] [ 0.866036 0.366036 0.277321 ] [ 0.633964 0.866036 0.722679 ] [ 0 0.5 0.869655 ] [ 0.5 0 0.130345 ] [ 0.133964 0.633964 0.277321 ] [ 0.366036 0.133964 0.722679 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Cu" "Cu" "Si" "Si" "Si" "Si" "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" 8.41731983 "source-unit" "angstrom" } "c" { "source-value" 5.35818398 "source-unit" "angstrom" } }