{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.950592 0.901458 ] [ 0.25 0.809777 0.472362 ] [ 0.75 0.76551 0.67506 ] [ 0.25 0.73449 0.17506 ] [ 0.75 0.690223 0.972362 ] [ 0.75 0.549408 0.401458 ] [ 0.25 0.450592 0.598542 ] [ 0.25 0.309777 0.027638 ] [ 0.75 0.26551 0.82494 ] [ 0.25 0.23449 0.32494 ] [ 0.75 0.190223 0.527638 ] [ 0.75 0.049408 0.098542 ] [ 0.75 0.978909 0.324464 ] [ 0.25 0.521091 0.824464 ] [ 0.75 0.478909 0.175536 ] [ 0.25 0.021091 0.675536 ] [ 0.509102 0.933001 0.586282 ] [ 0.990898 0.933001 0.586282 ] [ 0.494506 0.918318 0.231524 ] [ 0.005494 0.918318 0.231524 ] [ 0.25 0.838481 0.747371 ] [ 0.75 0.831108 0.839313 ] [ 0.497382 0.862778 0.038318 ] [ 0.002618 0.862778 0.038318 ] [ 0.75 0.813678 0.415871 ] [ 0.25 0.686322 0.915871 ] [ 0.997382 0.637222 0.538318 ] [ 0.502618 0.637222 0.538318 ] [ 0.25 0.668892 0.339313 ] [ 0.75 0.661519 0.247371 ] [ 0.505494 0.581682 0.731524 ] [ 0.994506 0.581682 0.731524 ] [ 0.009102 0.566999 0.086282 ] [ 0.490898 0.566999 0.086282 ] [ 0.509102 0.433001 0.913718 ] [ 0.990898 0.433001 0.913718 ] [ 0.005494 0.418318 0.268476 ] [ 0.494506 0.418318 0.268476 ] [ 0.25 0.338481 0.752629 ] [ 0.75 0.331108 0.660687 ] [ 0.497382 0.362778 0.461682 ] [ 0.002618 0.362778 0.461682 ] [ 0.75 0.313678 0.084129 ] [ 0.25 0.186322 0.584129 ] [ 0.997382 0.137222 0.961682 ] [ 0.502618 0.137222 0.961682 ] [ 0.25 0.168892 0.160687 ] [ 0.75 0.161519 0.252629 ] [ 0.505494 0.081682 0.768476 ] [ 0.994506 0.081682 0.768476 ] [ 0.009102 0.066999 0.413718 ] [ 0.490898 0.066999 0.413718 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.26189151 "source-unit" "angstrom" } "b" { "source-value" 14.30238239 "source-unit" "angstrom" } "c" { "source-value" 20.41597432 "source-unit" "angstrom" } }