{ "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" [ [ 0.691674 0.524797 0.155819 ] [ 0.191674 0.975203 0.655819 ] [ 0.808326 0.024797 0.344181 ] [ 0.275005 0.990969 0.357065 ] [ 0.775005 0.509031 0.857065 ] [ 0.224995 0.490969 0.142935 ] [ 0.308326 0.475203 0.844181 ] [ 0.724995 0.009031 0.642935 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.306052 0.439945 0.692055 ] [ 0.053022 0.874127 0.614741 ] [ 0.90562 0.623447 0.520928 ] [ 0.477126 0.350752 0.569638 ] [ 0.072318 0.635147 0.453793 ] [ 0.765005 0.711864 0.128552 ] [ 0.351288 0.965329 0.233951 ] [ 0.631499 0.481663 0.538564 ] [ 0.885633 0.834173 0.342833 ] [ 0.265005 0.788136 0.628552 ] [ 0.710184 0.710121 0.84956 ] [ 0.32452 0.196042 0.389804 ] [ 0.856115 0.931892 0.727801 ] [ 0.831674 0.420221 0.1768 ] [ 0.489679 0.607136 0.603736 ] [ 0.868501 0.981663 0.961436 ] [ 0.188712 0.021296 0.490361 ] [ 0.510321 0.392864 0.396264 ] [ 0.143885 0.068108 0.272199 ] [ 0.436564 0.029721 0.878001 ] [ 0.311288 0.521296 0.009639 ] [ 0.59438 0.123447 0.979072 ] [ 0.693948 0.560055 0.307945 ] [ 0.789816 0.210121 0.65044 ] [ 0.40562 0.876553 0.020928 ] [ 0.946978 0.125873 0.385259 ] [ 0.356115 0.568108 0.227801 ] [ 0.168326 0.579779 0.8232 ] [ 0.82452 0.303958 0.889804 ] [ 0.643885 0.431892 0.772199 ] [ 0.063436 0.529721 0.621999 ] [ 0.977126 0.149248 0.069638 ] [ 0.131499 0.018337 0.038564 ] [ 0.385633 0.665827 0.842833 ] [ 0.022874 0.850752 0.930362 ] [ 0.234995 0.288136 0.871448 ] [ 0.446978 0.374127 0.885259 ] [ 0.67548 0.803958 0.610196 ] [ 0.104167 0.413415 0.043748 ] [ 0.572318 0.864853 0.953793 ] [ 0.734995 0.211864 0.371448 ] [ 0.811288 0.978704 0.509639 ] [ 0.114367 0.165827 0.657167 ] [ 0.936564 0.470279 0.378001 ] [ 0.614367 0.334173 0.157167 ] [ 0.210184 0.789879 0.34956 ] [ 0.010321 0.107136 0.896264 ] [ 0.522874 0.649248 0.430362 ] [ 0.648712 0.034671 0.766049 ] [ 0.331674 0.079779 0.6768 ] [ 0.688712 0.478704 0.990361 ] [ 0.851288 0.534671 0.733951 ] [ 0.668326 0.920221 0.3232 ] [ 0.148712 0.465329 0.266049 ] [ 0.604167 0.086585 0.543748 ] [ 0.563436 0.970279 0.121999 ] [ 0.289816 0.289879 0.15044 ] [ 0.989679 0.892864 0.103736 ] [ 0.17548 0.696042 0.110196 ] [ 0.395833 0.913415 0.456252 ] [ 0.427682 0.135147 0.046207 ] [ 0.368501 0.518337 0.461436 ] [ 0.927682 0.364853 0.546207 ] [ 0.193948 0.939945 0.807945 ] [ 0.895833 0.586585 0.956252 ] [ 0.553022 0.625873 0.114741 ] [ 0.806052 0.060055 0.192055 ] [ 0.09438 0.376553 0.479072 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.1094354595 "source-unit" "angstrom" } "b" { "source-value" 8.68228973 "source-unit" "angstrom" } "c" { "source-value" 12.3565622686 "source-unit" "angstrom" } "beta" { "source-value" 97.8863199024 "source-unit" "degree" } }