{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.349179 0.710645 0.142368 ] [ 0.808225 0.731497 0.532619 ] [ 0.650821 0.210645 0.357632 ] [ 0.191775 0.231497 0.967381 ] [ 0.808225 0.768503 0.032619 ] [ 0.349179 0.789355 0.642368 ] [ 0.191775 0.268503 0.467381 ] [ 0.650821 0.289355 0.857632 ] [ 0.202082 0.199589 0.193574 ] [ 0.7758 0.234705 0.656903 ] [ 0.2242 0.734705 0.843097 ] [ 0.797918 0.699589 0.306426 ] [ 0.202082 0.300411 0.693574 ] [ 0.7758 0.265295 0.156903 ] [ 0.2242 0.765295 0.343097 ] [ 0.797918 0.800411 0.806426 ] [ 0.438996 0.24231 0.381036 ] [ 0.035138 0.807834 0.002706 ] [ 0.453858 0.768732 0.360113 ] [ 0.279669 0.404922 0.140677 ] [ 0.908512 0.383278 0.819196 ] [ 0.889936 0.036558 0.797038 ] [ 0.361757 0.053127 0.172328 ] [ 0.739356 0.434881 0.545188 ] [ 0.736571 0.03962 0.535973 ] [ 0.929767 0.702295 0.747469 ] [ 0.638243 0.553127 0.327672 ] [ 0.070233 0.202295 0.752531 ] [ 0.263429 0.53962 0.964027 ] [ 0.260644 0.934881 0.954812 ] [ 0.720331 0.904922 0.359323 ] [ 0.546142 0.268732 0.139887 ] [ 0.110064 0.536558 0.702962 ] [ 0.091488 0.883278 0.680804 ] [ 0.561004 0.74231 0.118964 ] [ 0.964862 0.307834 0.497294 ] [ 0.035138 0.692166 0.502706 ] [ 0.438996 0.25769 0.881036 ] [ 0.908512 0.116722 0.319196 ] [ 0.889936 0.463442 0.297038 ] [ 0.453858 0.731268 0.860113 ] [ 0.279669 0.095078 0.640677 ] [ 0.739356 0.065119 0.045188 ] [ 0.736571 0.46038 0.035973 ] [ 0.929767 0.797705 0.247469 ] [ 0.361757 0.446873 0.672328 ] [ 0.070233 0.297705 0.252531 ] [ 0.263429 0.96038 0.464027 ] [ 0.260644 0.565119 0.454812 ] [ 0.638243 0.946873 0.827672 ] [ 0.110064 0.963442 0.202962 ] [ 0.091488 0.616722 0.180804 ] [ 0.720331 0.595078 0.859323 ] [ 0.546142 0.231268 0.639887 ] [ 0.964862 0.192166 0.997294 ] [ 0.561004 0.75769 0.618964 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "La" "La" "La" "La" "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" "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" 14.85235597 "source-unit" "angstrom" } "b" { "source-value" 11.65923223 "source-unit" "angstrom" } "c" { "source-value" 21.48828598 "source-unit" "angstrom" } "beta" { "source-value" 133.36177154 "source-unit" "degree" } }