{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.121803 0.419086 0.547991 ] [ 0.878197 0.919086 0.452009 ] [ 0.222701 0.098506 0.865557 ] [ 0.777299 0.598506 0.134443 ] [ 0.269867 0.531115 0.927974 ] [ 0.730133 0.031115 0.072026 ] [ 0.253005 0.805564 0.658063 ] [ 0.746995 0.305564 0.341937 ] [ 0.802724 0.652909 0.73105 ] [ 0.197276 0.152909 0.26895 ] [ 0.388231 0.138167 0.415789 ] [ 0.611769 0.638167 0.584211 ] [ 0.238048 0.32864 0.832861 ] [ 0.761952 0.82864 0.167139 ] [ 0.943264 0.044697 0.934456 ] [ 0.056736 0.544697 0.065544 ] [ 0.216179 0.695182 0.800034 ] [ 0.783821 0.195182 0.199966 ] [ 0.260308 0.002738 0.69125 ] [ 0.739692 0.502738 0.30875 ] [ 0.558576 0.539571 0.003035 ] [ 0.441424 0.039571 0.996965 ] [ 0.716338 0.724689 0.648749 ] [ 0.283662 0.224689 0.351251 ] [ 0.756198 0.235017 0.485587 ] [ 0.243802 0.735017 0.514413 ] ] } "species" { "source-value" [ "Na" "Na" "Si" "Si" "Si" "Si" "B" "B" "H" "H" "H" "H" "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" 5.27539423 "source-unit" "angstrom" } "b" { "source-value" 7.05960327 "source-unit" "angstrom" } "c" { "source-value" 8.43522021 "source-unit" "angstrom" } "beta" { "source-value" 91.01038477 "source-unit" "degree" } }