{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.527375 0.25 ] [ 0.25 0.472625 0.75 ] [ 0.25 0.811523 0.070733 ] [ 0.75 0.188477 0.929267 ] [ 0.75 0.188477 0.570733 ] [ 0.25 0.811523 0.429267 ] [ 0.981285 0.116086 0.75 ] [ 0.75 0.399453 0.75 ] [ 0.017352 0.691936 0.548776 ] [ 0.517352 0.308064 0.451224 ] [ 0.482648 0.691936 0.548776 ] [ 0.518715 0.116086 0.75 ] [ 0.517352 0.308064 0.048776 ] [ 0.25 0.600547 0.25 ] [ 0.482648 0.691936 0.951224 ] [ 0.017352 0.691936 0.951224 ] [ 0.481285 0.883914 0.25 ] [ 0.982648 0.308064 0.048776 ] [ 0.982648 0.308064 0.451224 ] [ 0.018715 0.883914 0.25 ] [ 0.75 0.02978 0.004765 ] [ 0.25 0.97022 0.995235 ] [ 0.75 0.02978 0.495235 ] [ 0.25 0.97022 0.504765 ] ] } "species" { "source-value" [ "Tl" "Tl" "Mo" "Mo" "Mo" "Mo" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.234574 "source-unit" "angstrom" } "b" { "source-value" 9.59986192 "source-unit" "angstrom" } "c" { "source-value" 9.84460312 "source-unit" "angstrom" } }