{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.152338 0.5 0.708644 ] [ 0.847662 0.5 0.291356 ] [ 0.652338 0 0.708644 ] [ 0.347662 0 0.291356 ] [ 0.115617 0.727847 0.532555 ] [ 0.229536 0 0.149102 ] [ 0.115617 0.272153 0.532555 ] [ 0.100817 0.5 0.926221 ] [ 0.884383 0.727847 0.467445 ] [ 0.884383 0.272153 0.467445 ] [ 0.770464 0 0.850898 ] [ 0.899183 0.5 0.073779 ] [ 0.615617 0.227847 0.532555 ] [ 0.729536 0.5 0.149102 ] [ 0.615617 0.772153 0.532555 ] [ 0.600817 0 0.926221 ] [ 0.384383 0.227847 0.467445 ] [ 0.384383 0.772153 0.467445 ] [ 0.270464 0.5 0.850898 ] [ 0.399183 0 0.073779 ] ] } "species" { "source-value" [ "Ba" "Ba" "B" "B" "B" "B" "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" 12.7627681973 "source-unit" "angstrom" } "b" { "source-value" 5.11025555212 "source-unit" "angstrom" } "c" { "source-value" 4.85647036769 "source-unit" "angstrom" } "beta" { "source-value" 112.023454945 "source-unit" "degree" } }