{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.286372 0.25 0.70624 ] [ 0.003505 0.25 0.37253 ] [ 0.444818 0.25 0.377621 ] [ 0.814324 0.25 0.909185 ] [ 0.996495 0.75 0.62747 ] [ 0.555182 0.75 0.622379 ] [ 0.185676 0.75 0.090815 ] [ 0.713628 0.75 0.29376 ] [ 0.770976 0.25 0.600446 ] [ 0.229024 0.75 0.399554 ] [ 0.036595 0.75 0.290308 ] [ 0.245478 0.996755 0.501853 ] [ 0.754522 0.496755 0.498147 ] [ 0.754522 0.003245 0.498147 ] [ 0.610345 0.25 0.701009 ] [ 0.963405 0.25 0.709692 ] [ 0.245478 0.503245 0.501853 ] [ 0.389655 0.75 0.298991 ] [ 0.326403 0.75 0.834671 ] [ 0.673597 0.25 0.165329 ] [ 0.840987 0.75 0.901641 ] [ 0.159013 0.25 0.098359 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "W" "W" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.56835857497 "source-unit" "angstrom" } "b" { "source-value" 6.24006128 "source-unit" "angstrom" } "c" { "source-value" 10.910935297 "source-unit" "angstrom" } "beta" { "source-value" 98.8292606775 "source-unit" "degree" } }