{ "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 0 0 ] [ 0 0.5 0.5 ] [ 0.73336 0.721499 0.705582 ] [ 0.26664 0.278501 0.294418 ] [ 0.73336 0.778501 0.205582 ] [ 0.26664 0.221499 0.794418 ] [ 0.244608 0.620224 0.994411 ] [ 0.244608 0.879776 0.494411 ] [ 0.755392 0.379776 0.005589 ] [ 0.755392 0.120224 0.505589 ] [ 0.557233 0.232867 0.428223 ] [ 0.059126 0.749614 0.414209 ] [ 0.059126 0.750386 0.914209 ] [ 0.261029 0.506555 0.175303 ] [ 0.557233 0.267133 0.928223 ] [ 0.213709 0.495777 0.814035 ] [ 0.940874 0.249614 0.085791 ] [ 0.786291 0.504223 0.185965 ] [ 0.768652 0.657843 0.500133 ] [ 0.768652 0.842157 0.000133 ] [ 0.786291 0.995777 0.685965 ] [ 0.261029 0.993445 0.675303 ] [ 0.231348 0.342157 0.499867 ] [ 0.738971 0.493445 0.824697 ] [ 0.442767 0.767133 0.571777 ] [ 0.231348 0.157843 0.999867 ] [ 0.213709 0.004223 0.314035 ] [ 0.442767 0.732867 0.071777 ] [ 0.940874 0.250386 0.585791 ] [ 0.738971 0.006555 0.324697 ] ] } "species" { "source-value" [ "Mg" "Mg" "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "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" 7.43299127396 "source-unit" "angstrom" } "b" { "source-value" 7.47015918 "source-unit" "angstrom" } "c" { "source-value" 7.44758322151 "source-unit" "angstrom" } "beta" { "source-value" 119.707690017 "source-unit" "degree" } }