{ "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" [ [ 0.674338 0.960596 0.734441 ] [ 0 0.676658 0.25 ] [ 0.181508 0.964013 0.875088 ] [ 0.818492 0.035987 0.124912 ] [ 0.325662 0.039404 0.265559 ] [ 0.825662 0.460596 0.765559 ] [ 0.988968 0.786778 0.925821 ] [ 0.011032 0.213222 0.074179 ] [ 0 0.323342 0.75 ] [ 0.818492 0.964013 0.624912 ] [ 0.181508 0.035987 0.375088 ] [ 0.174338 0.539404 0.234441 ] [ 0.988968 0.213222 0.425821 ] [ 0.011032 0.786778 0.574179 ] [ 0.174338 0.460596 0.734441 ] [ 0.5 0.176658 0.25 ] [ 0.681508 0.464013 0.875088 ] [ 0.318492 0.535987 0.124912 ] [ 0.825662 0.539404 0.265559 ] [ 0.325662 0.960596 0.765559 ] [ 0.488968 0.286778 0.925821 ] [ 0.511032 0.713222 0.074179 ] [ 0.5 0.823342 0.75 ] [ 0.318492 0.464013 0.624912 ] [ 0.681508 0.535987 0.375088 ] [ 0.674338 0.039404 0.234441 ] [ 0.488968 0.713222 0.425821 ] [ 0.511032 0.286778 0.574179 ] [ 0.135587 0.264167 0.015464 ] [ 0.138786 0.94902 0.088488 ] [ 0.864413 0.735833 0.984536 ] [ 0.135821 0.572095 0.950131 ] [ 0.638786 0.55098 0.588488 ] [ 0.861214 0.05098 0.911512 ] [ 0.864179 0.427905 0.049869 ] [ 0.364413 0.764167 0.484536 ] [ 0.864179 0.572095 0.549869 ] [ 0.135821 0.427905 0.450131 ] [ 0.361214 0.44902 0.411512 ] [ 0.635587 0.235833 0.515464 ] [ 0.635587 0.764167 0.015464 ] [ 0.638786 0.44902 0.088488 ] [ 0.364413 0.235833 0.984536 ] [ 0.635821 0.072095 0.950131 ] [ 0.138786 0.05098 0.588488 ] [ 0.361214 0.55098 0.911512 ] [ 0.364179 0.927905 0.049869 ] [ 0.864413 0.264167 0.484536 ] [ 0.364179 0.072095 0.549869 ] [ 0.635821 0.927905 0.450131 ] [ 0.861214 0.94902 0.411512 ] [ 0.135587 0.735833 0.515464 ] [ 0.927988 0.528742 0.000786 ] [ 0.299313 0.261826 0.430236 ] [ 0.193137 0.360855 0.950636 ] [ 0.587474 0.644621 0.66516 ] [ 0.572012 0.028742 0.499214 ] [ 0.076018 0.052482 0.926402 ] [ 0.087474 0.855379 0.16516 ] [ 0.923982 0.947518 0.073598 ] [ 0.807047 0.82306 0.822263 ] [ 0.923982 0.052482 0.573598 ] [ 0.412526 0.355379 0.33484 ] [ 0.799313 0.238174 0.930236 ] [ 0.692953 0.32306 0.677737 ] [ 0.193137 0.639145 0.450636 ] [ 0.085698 0.345855 0.290611 ] [ 0.192953 0.17694 0.177737 ] [ 0.076018 0.947518 0.426402 ] [ 0.806863 0.639145 0.049364 ] [ 0.085698 0.654145 0.790611 ] [ 0.072012 0.471258 0.999214 ] [ 0.927988 0.471258 0.500786 ] [ 0.914302 0.345855 0.209389 ] [ 0.914302 0.654145 0.709389 ] [ 0.307047 0.67694 0.322263 ] [ 0.912526 0.144621 0.83484 ] [ 0.700687 0.738174 0.569764 ] [ 0.200687 0.761826 0.069764 ] [ 0.806863 0.360855 0.549364 ] [ 0.427988 0.028742 0.000786 ] [ 0.799313 0.761826 0.430236 ] [ 0.693137 0.860855 0.950636 ] [ 0.087474 0.144621 0.66516 ] [ 0.072012 0.528742 0.499214 ] [ 0.576018 0.552482 0.926402 ] [ 0.587474 0.355379 0.16516 ] [ 0.423982 0.447518 0.073598 ] [ 0.307047 0.32306 0.822263 ] [ 0.423982 0.552482 0.573598 ] [ 0.912526 0.855379 0.33484 ] [ 0.299313 0.738174 0.930236 ] [ 0.192953 0.82306 0.677737 ] [ 0.693137 0.139145 0.450636 ] [ 0.585698 0.845855 0.290611 ] [ 0.692953 0.67694 0.177737 ] [ 0.576018 0.447518 0.426402 ] [ 0.306863 0.139145 0.049364 ] [ 0.585698 0.154145 0.790611 ] [ 0.572012 0.971258 0.999214 ] [ 0.427988 0.971258 0.500786 ] [ 0.414302 0.845855 0.209389 ] [ 0.414302 0.154145 0.709389 ] [ 0.807047 0.17694 0.322263 ] [ 0.412526 0.644621 0.83484 ] [ 0.200687 0.238174 0.569764 ] [ 0.700687 0.261826 0.069764 ] [ 0.306863 0.860855 0.549364 ] ] } "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" "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 25.85258701 "source-unit" "angstrom" } "b" { "source-value" 8.30070746 "source-unit" "angstrom" } "c" { "source-value" 15.0460856 "source-unit" "angstrom" } "beta" { "source-value" 118.85535804 "source-unit" "degree" } }