{ "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" [ [ 0.75 0.75 0.5 ] [ 0.75 0.25 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0 ] [ 0.587712 0.541748 0.204044 ] [ 0.912288 0.041748 0.295956 ] [ 0.912288 0.958252 0.795956 ] [ 0.587712 0.458252 0.704044 ] [ 0.087712 0.041748 0.204044 ] [ 0.412288 0.541748 0.295956 ] [ 0.412288 0.458252 0.795956 ] [ 0.087712 0.958252 0.704044 ] [ 0 0.594411 0.25 ] [ 0.5 0.905589 0.75 ] [ 0.5 0.094411 0.25 ] [ 0 0.405589 0.75 ] [ 0.022022 0.704384 0.100916 ] [ 0.977978 0.704384 0.399084 ] [ 0.477978 0.795616 0.899084 ] [ 0.522022 0.795616 0.600916 ] [ 0.695247 0.982779 0.341619 ] [ 0.804753 0.482779 0.158381 ] [ 0.804753 0.517221 0.658381 ] [ 0.695247 0.017221 0.841619 ] [ 0.5 0.615797 0.25 ] [ 0 0.884203 0.75 ] [ 0.522022 0.204384 0.100916 ] [ 0.477978 0.204384 0.399084 ] [ 0.977978 0.295616 0.899084 ] [ 0.022022 0.295616 0.600916 ] [ 0.195247 0.482779 0.341619 ] [ 0.304753 0.982779 0.158381 ] [ 0.304753 0.017221 0.658381 ] [ 0.195247 0.517221 0.841619 ] [ 0 0.115797 0.25 ] [ 0.5 0.384203 0.75 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.90243635573 "source-unit" "angstrom" } "b" { "source-value" 7.77706496 "source-unit" "angstrom" } "c" { "source-value" 7.6220979163 "source-unit" "angstrom" } "beta" { "source-value" 115.3353638 "source-unit" "degree" } }