{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.249761 0.97231 0.456687 ] [ 0.250239 0.47231 0.043313 ] [ 0.87529 0.156383 0.933583 ] [ 0.62471 0.656383 0.566417 ] [ 0.12471 0.843617 0.066417 ] [ 0.37529 0.343617 0.433583 ] [ 0.370677 0.204793 0.778776 ] [ 0.129323 0.704793 0.721224 ] [ 0.629323 0.795207 0.221224 ] [ 0.870677 0.295207 0.278776 ] [ 0.750239 0.02769 0.543313 ] [ 0.749761 0.52769 0.956687 ] [ 0.558811 0.855538 0.86756 ] [ 0.941189 0.355538 0.63244 ] [ 0.441189 0.144462 0.13244 ] [ 0.058811 0.644462 0.36756 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.170143 0.174578 0.132439 ] [ 0.329857 0.674578 0.367561 ] [ 0.573155 0.301136 0.072512 ] [ 0.926845 0.801136 0.427488 ] [ 0.426845 0.698864 0.927488 ] [ 0.073155 0.198864 0.572512 ] [ 0.540086 0.096821 0.3049 ] [ 0.959914 0.596821 0.1951 ] [ 0.459914 0.903179 0.6951 ] [ 0.040086 0.403179 0.8049 ] [ 0.670143 0.325422 0.632439 ] [ 0.829857 0.825422 0.867561 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Ti" "Ti" "Ti" "Ti" "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" 6.64230638024 "source-unit" "angstrom" } "b" { "source-value" 9.38530821 "source-unit" "angstrom" } "c" { "source-value" 9.59597956122 "source-unit" "angstrom" } "beta" { "source-value" 91.9041539925 "source-unit" "degree" } }