{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.326254 0.959662 0.825511 ] [ 0.363138 0.015264 0.691438 ] [ 0.652375 0.998277 0.156361 ] [ 0.834734 0.993532 0.237857 ] [ 0.974018 0.15086 0.827079 ] [ 0.805663 0.949907 0.746554 ] [ 0.071095 0.037786 0.741931 ] [ 0.011422 0.827345 0.303377 ] [ 0.13247 0.995287 0.233746 ] [ 0.606804 0.825809 0.837007 ] [ 0.662747 0.691191 0.747421 ] [ 0.441013 0.182467 0.197846 ] [ 0.433302 0.193094 0.337748 ] [ 0.61465 0.36046 0.681245 ] [ 0.811747 0.471443 0.760015 ] [ 0.207993 0.531108 0.225357 ] [ 0.354225 0.404774 0.254032 ] [ 0.393925 0.613212 0.336551 ] [ 0.140684 0.580511 0.836122 ] [ 0.090676 0.692157 0.733884 ] [ 0.837052 0.289154 0.258487 ] [ 0.882005 0.476038 0.345597 ] [ 0.338538 0.542204 0.556111 ] [ 0.186161 0.489127 0.665981 ] [ 0.629092 0.629274 0.107486 ] [ 0.768412 0.509192 0.171823 ] [ 0.619174 0.698756 0.470674 ] [ 0.48533 0.827353 0.472799 ] [ 0.564592 0.339007 0.870243 ] [ 0.600111 0.404986 0.020632 ] [ 0.369426 0.284603 0.950154 ] [ 0.884521 0.171821 0.486618 ] [ 0.020062 0.050196 0.480531 ] [ 0.15824 0.32185 0.547926 ] [ 0.996446 0.937392 0.967922 ] [ 0.931943 0.732075 0.002587 ] [ 0.926971 0.724783 0.493808 ] [ 0.091115 0.285696 0.997499 ] [ 0.553713 0.139977 0.51681 ] [ 0.45432 0.823585 0.996446 ] [ 0.260694 0.969519 0.747127 ] [ 0.728084 0.051831 0.233419 ] [ 0.949844 0.07819 0.747253 ] [ 0.0101 0.886044 0.227324 ] [ 0.643908 0.815037 0.753065 ] [ 0.368754 0.214169 0.260252 ] [ 0.665052 0.441732 0.754942 ] [ 0.34562 0.541133 0.25204 ] [ 0.074389 0.562869 0.755143 ] [ 0.89402 0.430676 0.264595 ] [ 0.26108 0.438535 0.604896 ] [ 0.698435 0.538083 0.096984 ] [ 0.47589 0.693505 0.459131 ] [ 0.513689 0.292302 0.948906 ] [ 0.022703 0.181173 0.473527 ] [ 0.958502 0.808075 0.933841 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "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" 7.17209172361 "source-unit" "angstrom" } "b" { "source-value" 7.58852644261 "source-unit" "angstrom" } "c" { "source-value" 11.3115891422 "source-unit" "angstrom" } "alpha" { "source-value" 92.1285669256 "source-unit" "degree" } "beta" { "source-value" 93.9582904154 "source-unit" "degree" } "gamma" { "source-value" 109.424197869 "source-unit" "degree" } }