{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.451926 0.175367 0.710639 ] [ 0.548074 0.824633 0.289361 ] [ 0.485317 0.272997 0.93257 ] [ 0.490436 0.49642 0.706321 ] [ 0.509564 0.50358 0.293679 ] [ 0.514683 0.727003 0.06743 ] [ 0.235043 0.30013 0.062844 ] [ 0.764957 0.69987 0.937156 ] [ 0.751663 0.188683 0.002839 ] [ 0.248337 0.811317 0.997161 ] [ 0.247939 0.683493 0.677732 ] [ 0.752061 0.316507 0.322268 ] [ 0.76247 0.552083 0.629888 ] [ 0.23753 0.447917 0.370112 ] [ 0.824885 0.854761 0.306544 ] [ 0.175115 0.145239 0.693456 ] [ 0.688082 0.018101 0.630497 ] [ 0.311918 0.981899 0.369503 ] [ 0.488234 0.440529 0.848267 ] [ 0.511766 0.559471 0.151733 ] [ 0.468383 0.351864 0.650716 ] [ 0.531617 0.648136 0.349284 ] [ 0.469134 0.152874 0.850437 ] [ 0.530866 0.847126 0.149563 ] ] } "species" { "source-value" [ "Si" "Si" "Si" "Si" "Si" "Si" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.77325759603 "source-unit" "angstrom" } "b" { "source-value" 9.11620153093 "source-unit" "angstrom" } "c" { "source-value" 11.7792517492 "source-unit" "angstrom" } "alpha" { "source-value" 78.039457544 "source-unit" "degree" } "beta" { "source-value" 77.7613199879 "source-unit" "degree" } "gamma" { "source-value" 73.3094041534 "source-unit" "degree" } }