{ "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 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.198478 0.702459 0.75 ] [ 0.801522 0.297541 0.25 ] [ 0.198478 0.297541 0.75 ] [ 0.801522 0.702459 0.25 ] [ 0.698478 0.202459 0.75 ] [ 0.301522 0.797541 0.25 ] [ 0.698478 0.797541 0.75 ] [ 0.301522 0.202459 0.25 ] [ 0.374131 0 0.842828 ] [ 0.625869 0 0.342828 ] [ 0.374131 0 0.657172 ] [ 0.625869 0 0.157172 ] [ 0.874131 0.5 0.842828 ] [ 0.125869 0.5 0.342828 ] [ 0.874131 0.5 0.657172 ] [ 0.125869 0.5 0.157172 ] [ 0.449204 0 0.75 ] [ 0.550796 0 0.25 ] [ 0.949204 0.5 0.75 ] [ 0.050796 0.5 0.25 ] [ 0.00554 0 0.25 ] [ 0.99446 0 0.75 ] [ 0 0.190844 0 ] [ 0 0.809156 0.5 ] [ 0 0.809156 0 ] [ 0 0.190844 0.5 ] [ 0.241316 0 0.000643 ] [ 0.758684 0 0.500643 ] [ 0.241316 0 0.499357 ] [ 0.758684 0 0.999357 ] [ 0.50554 0.5 0.25 ] [ 0.49446 0.5 0.75 ] [ 0.5 0.690844 0 ] [ 0.5 0.309156 0.5 ] [ 0.5 0.309156 0 ] [ 0.5 0.690844 0.5 ] [ 0.741316 0.5 0.000643 ] [ 0.258684 0.5 0.500643 ] [ 0.741316 0.5 0.499357 ] [ 0.258684 0.5 0.999357 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.9575786213 "source-unit" "angstrom" } "b" { "source-value" 9.92721183437 "source-unit" "angstrom" } "c" { "source-value" 8.54387282 "source-unit" "angstrom" } }