{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.759767 0 0.25 ] [ 0.240233 0 0.75 ] [ 0.259767 0.5 0.25 ] [ 0.740233 0.5 0.75 ] [ 0 0.724707 0 ] [ 0 0.275293 0 ] [ 0 0.724707 0.5 ] [ 0 0.275293 0.5 ] [ 0.5 0.224707 0 ] [ 0.5 0.775293 0 ] [ 0.5 0.224707 0.5 ] [ 0.5 0.775293 0.5 ] [ 0.797081 0.117817 0.75 ] [ 0.797081 0.882183 0.75 ] [ 0.202919 0.117817 0.25 ] [ 0.202919 0.882183 0.25 ] [ 0.297081 0.617817 0.75 ] [ 0.297081 0.382183 0.75 ] [ 0.702919 0.617817 0.25 ] [ 0.702919 0.382183 0.25 ] [ 0.034927 0.194278 0.25 ] [ 0.31084 0.871067 0.047507 ] [ 0.965073 0.194278 0.75 ] [ 0.31084 0.871067 0.452493 ] [ 0.965073 0.805722 0.75 ] [ 0.885979 0 0.75 ] [ 0.68916 0.128933 0.952493 ] [ 0.31084 0.128933 0.047507 ] [ 0.68916 0.128933 0.547507 ] [ 0.68916 0.871067 0.547507 ] [ 0.114021 0 0.25 ] [ 0.31084 0.128933 0.452493 ] [ 0.68916 0.871067 0.952493 ] [ 0.034927 0.805722 0.25 ] [ 0.534927 0.694278 0.25 ] [ 0.81084 0.371067 0.047507 ] [ 0.465073 0.694278 0.75 ] [ 0.81084 0.371067 0.452493 ] [ 0.465073 0.305722 0.75 ] [ 0.385979 0.5 0.75 ] [ 0.18916 0.628933 0.952493 ] [ 0.81084 0.628933 0.047507 ] [ 0.18916 0.628933 0.547507 ] [ 0.18916 0.371067 0.547507 ] [ 0.614021 0.5 0.25 ] [ 0.81084 0.628933 0.452493 ] [ 0.18916 0.371067 0.952493 ] [ 0.534927 0.305722 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 7.89010682314 "source-unit" "angstrom" } "b" { "source-value" 13.1157287797 "source-unit" "angstrom" } "c" { "source-value" 6.75951743 "source-unit" "angstrom" } }