{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.041715 0.263605 0.962111 ] [ 0.041715 0.736395 0.462111 ] [ 0.958285 0.736395 0.037889 ] [ 0.839724 0.270794 0.793711 ] [ 0.160276 0.270794 0.706289 ] [ 0.160276 0.729206 0.206289 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0 ] [ 0.839724 0.729206 0.293711 ] [ 0.958285 0.263605 0.537889 ] [ 0.541715 0.763605 0.962111 ] [ 0.541715 0.236395 0.462111 ] [ 0.458285 0.236395 0.037889 ] [ 0.339724 0.770794 0.793711 ] [ 0.660276 0.770794 0.706289 ] [ 0.660276 0.229206 0.206289 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0 ] [ 0.339724 0.229206 0.293711 ] [ 0.458285 0.763605 0.537889 ] [ 0.85321 0.196722 0.100004 ] [ 0.14679 0.196722 0.399996 ] [ 0.14679 0.803278 0.899996 ] [ 0.85321 0.803278 0.600004 ] [ 0 0.308017 0.25 ] [ 0 0.691983 0.75 ] [ 0.35321 0.696722 0.100004 ] [ 0.64679 0.696722 0.399996 ] [ 0.64679 0.303278 0.899996 ] [ 0.35321 0.303278 0.600004 ] [ 0.5 0.808017 0.25 ] [ 0.5 0.191983 0.75 ] [ 0.782464 0.948048 0.650097 ] [ 0.87949 0.090161 0.982332 ] [ 0.12051 0.090161 0.517668 ] [ 0.12051 0.909839 0.017668 ] [ 0.87949 0.909839 0.482332 ] [ 0.782464 0.051952 0.150097 ] [ 0.962375 0.54356 0.847281 ] [ 0.037625 0.54356 0.652719 ] [ 0.037625 0.45644 0.152719 ] [ 0.962375 0.45644 0.347281 ] [ 0.934138 0.892428 0.693752 ] [ 0.065862 0.892428 0.806248 ] [ 0.065862 0.107572 0.306248 ] [ 0.934138 0.107572 0.193752 ] [ 0.217536 0.948048 0.849903 ] [ 0.151654 0.515777 0.893241 ] [ 0.151654 0.484223 0.393241 ] [ 0.848346 0.484223 0.106759 ] [ 0.848346 0.515777 0.606759 ] [ 0.217536 0.051952 0.349903 ] [ 0.282464 0.448048 0.650097 ] [ 0.37949 0.590161 0.982332 ] [ 0.62051 0.590161 0.517668 ] [ 0.62051 0.409839 0.017668 ] [ 0.37949 0.409839 0.482332 ] [ 0.282464 0.551952 0.150097 ] [ 0.462375 0.04356 0.847281 ] [ 0.537625 0.04356 0.652719 ] [ 0.537625 0.95644 0.152719 ] [ 0.462375 0.95644 0.347281 ] [ 0.434138 0.392428 0.693752 ] [ 0.565862 0.392428 0.806248 ] [ 0.565862 0.607572 0.306248 ] [ 0.434138 0.607572 0.193752 ] [ 0.717536 0.448048 0.849903 ] [ 0.651654 0.015777 0.893241 ] [ 0.651654 0.984223 0.393241 ] [ 0.348346 0.984223 0.106759 ] [ 0.348346 0.015777 0.606759 ] [ 0.717536 0.551952 0.349903 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 16.3122515641 "source-unit" "angstrom" } "b" { "source-value" 5.29171382 "source-unit" "angstrom" } "c" { "source-value" 11.342034491 "source-unit" "angstrom" } "beta" { "source-value" 93.5227884262 "source-unit" "degree" } }