{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.997684 0.996997 0.778812 ] [ 0.002316 0.003003 0.221188 ] [ 0.502133 0.501245 0.220818 ] [ 0.497867 0.498755 0.779182 ] [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.000438 0.500829 0.104033 ] [ 0.500371 0.000119 0.103599 ] [ 0.5 0.5 0.5 ] [ 0.999562 0.499171 0.895967 ] [ 0.499629 0.999881 0.896401 ] [ 0 0 0.5 ] [ 0.50504 0.987953 0.610491 ] [ 0.00482 0.496991 0.610751 ] [ 0.99518 0.503009 0.389249 ] [ 0.49496 0.012047 0.389509 ] [ 0.004652 0.510244 0.249798 ] [ 0.250703 0.250688 0.093049 ] [ 0.249511 0.249249 0.907859 ] [ 0.750489 0.750751 0.092141 ] [ 0.501768 0.993603 0.250361 ] [ 0.995348 0.489756 0.750202 ] [ 0.749297 0.749312 0.906951 ] [ 0.453114 0.554346 0.615833 ] [ 0.498232 0.006397 0.749639 ] [ 0.24979 0.749886 0.907169 ] [ 0.75021 0.250114 0.092831 ] [ 0.968667 0.928638 0.615241 ] [ 0.546886 0.445654 0.384167 ] [ 0.031333 0.071362 0.384759 ] [ 0.749706 0.249855 0.908627 ] [ 0.250294 0.750145 0.091373 ] ] } "species" { "source-value" [ "Sr" "Sr" "Sr" "Sr" "Y" "Y" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Pb" "Pb" "Pb" "Pb" "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" 5.36817099163 "source-unit" "angstrom" } "b" { "source-value" 5.41249082312 "source-unit" "angstrom" } "c" { "source-value" 15.677578772 "source-unit" "angstrom" } "alpha" { "source-value" 90.2924234871 "source-unit" "degree" } "beta" { "source-value" 90.4827045411 "source-unit" "degree" } "gamma" { "source-value" 90.13541262 "source-unit" "degree" } }