{ "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" [ [ 0.571198 0.770791 0.575549 ] [ 0.071198 0.729209 0.075549 ] [ 0.428802 0.229209 0.424451 ] [ 0.928802 0.270791 0.924451 ] [ 0.70899 0.962866 0.545602 ] [ 0.20899 0.537134 0.045602 ] [ 0.29101 0.037134 0.454398 ] [ 0.79101 0.462866 0.954398 ] [ 0.903793 0.79654 0.585632 ] [ 0.403793 0.70346 0.085632 ] [ 0.096207 0.20346 0.414368 ] [ 0.596207 0.29654 0.914368 ] [ 0.7221 0.850668 0.605188 ] [ 0.2221 0.649332 0.105188 ] [ 0.2779 0.149332 0.394812 ] [ 0.7779 0.350668 0.894812 ] [ 0.708234 0.890859 0.802558 ] [ 0.208234 0.609141 0.302558 ] [ 0.291766 0.109141 0.197442 ] [ 0.791766 0.390859 0.697442 ] [ 0.3358 0.983659 0.79846 ] [ 0.8358 0.516341 0.29846 ] [ 0.6642 0.016341 0.20154 ] [ 0.1642 0.483659 0.70154 ] [ 0.702597 0.736761 0.879115 ] [ 0.202597 0.763239 0.379115 ] [ 0.297403 0.263239 0.120885 ] [ 0.797403 0.236761 0.620885 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "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" 5.41010209011 "source-unit" "angstrom" } "b" { "source-value" 8.5320688 "source-unit" "angstrom" } "c" { "source-value" 8.93556997353 "source-unit" "angstrom" } "beta" { "source-value" 90.0475774372 "source-unit" "degree" } }