{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnam" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.014373 0.999646 0.25 ] [ 0.514373 0.500354 0.25 ] [ 0.485627 0.499646 0.75 ] [ 0.985627 0.000354 0.75 ] [ 0.719579 0.280557 0.518766 ] [ 0.219579 0.219443 0.981234 ] [ 0.780421 0.780557 0.481234 ] [ 0.280421 0.719443 0.018766 ] [ 0.280421 0.719443 0.481234 ] [ 0.780421 0.780557 0.018766 ] [ 0.219579 0.219443 0.518766 ] [ 0.719579 0.280557 0.981234 ] [ 0.502219 0.961823 0.75 ] [ 0.002219 0.538177 0.75 ] [ 0.997781 0.461823 0.25 ] [ 0.497781 0.038177 0.25 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Tl" "Tl" "Tl" "Tl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.12493173 "source-unit" "angstrom" } "b" { "source-value" 7.14246991 "source-unit" "angstrom" } "c" { "source-value" 10.16815024 "source-unit" "angstrom" } }