{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F2dd" } "basis-atom-coordinates" { "source-value" [ [ 0.255558 0.50456 0.831413 ] [ 0.255558 0.49544 0.168587 ] [ 0.505558 0.74544 0.081413 ] [ 0.505558 0.25456 0.918587 ] [ 0.003619 0.75 0.25 ] [ 0.753619 0.5 0 ] [ 0.255558 0.00456 0.331413 ] [ 0.255558 0.99544 0.668587 ] [ 0.505558 0.24544 0.581413 ] [ 0.505558 0.75456 0.418587 ] [ 0.003619 0.25 0.75 ] [ 0.753619 0 0.5 ] [ 0.755558 0.50456 0.331413 ] [ 0.755558 0.49544 0.668587 ] [ 0.005558 0.74544 0.581413 ] [ 0.005558 0.25456 0.418587 ] [ 0.503619 0.75 0.75 ] [ 0.253619 0.5 0.5 ] [ 0.755558 0.00456 0.831413 ] [ 0.755558 0.99544 0.168587 ] [ 0.005558 0.24544 0.081413 ] [ 0.005558 0.75456 0.918587 ] [ 0.503619 0.25 0.25 ] [ 0.253619 0 0 ] [ 0.994822 0.67225 0.753042 ] [ 0.994822 0.32775 0.246958 ] [ 0.244822 0.57775 0.003042 ] [ 0.244822 0.42225 0.996958 ] [ 0.77149 0.40317 0.174173 ] [ 0.77149 0.59683 0.825827 ] [ 0.02149 0.65317 0.075827 ] [ 0.02149 0.34683 0.924173 ] [ 0.994822 0.17225 0.253042 ] [ 0.994822 0.82775 0.746958 ] [ 0.244822 0.07775 0.503042 ] [ 0.244822 0.92225 0.496958 ] [ 0.77149 0.90317 0.674173 ] [ 0.77149 0.09683 0.325827 ] [ 0.02149 0.15317 0.575827 ] [ 0.02149 0.84683 0.424173 ] [ 0.494822 0.67225 0.253042 ] [ 0.494822 0.32775 0.746958 ] [ 0.744822 0.57775 0.503042 ] [ 0.744822 0.42225 0.496958 ] [ 0.27149 0.40317 0.674173 ] [ 0.27149 0.59683 0.325827 ] [ 0.52149 0.65317 0.575827 ] [ 0.52149 0.34683 0.424173 ] [ 0.494822 0.17225 0.753042 ] [ 0.494822 0.82775 0.246958 ] [ 0.744822 0.07775 0.003042 ] [ 0.744822 0.92225 0.996958 ] [ 0.27149 0.90317 0.174173 ] [ 0.27149 0.09683 0.825827 ] [ 0.52149 0.15317 0.075827 ] [ 0.52149 0.84683 0.924173 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.23987231142 "source-unit" "angstrom" } "b" { "source-value" 15.01977236 "source-unit" "angstrom" } "c" { "source-value" 18.424769655 "source-unit" "angstrom" } }