{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Tl" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "short-name" { "source-value" "tetragonal" } "basis-atom-coordinates" { "source-value" [ [ 0.000000000 0.000000000 0.2500000000 ] [ 0.5000000000 0.5000000000 0.7500000000 ] [ 0.000000000 0.000000000 0.7500000000 ] [ 0.5000000000 0.5000000000 0.2500000000 ] [ 0.000000000 0.5000000000 0.2500000000 ] [ 0.5000000000 0.000000000 0.7500000000 ] [ 0.000000000 0.5000000000 0.7500000000 ] [ 0.5000000000 0.000000000 0.2500000000 ] [ 0.1790000000 0.6790000000 0.000000000 ] [ 0.6790000000 0.1790000000 0.5000000000 ] [ 0.8210000000 0.3210000000 0.000000000 ] [ 0.3210000000 0.8210000000 0.5000000000 ] [ 0.3210000000 0.1790000000 0.000000000 ] [ 0.8210000000 0.6790000000 0.5000000000 ] [ 0.6790000000 0.8210000000 0.000000000 ] [ 0.1790000000 0.3210000000 0.5000000000 ] ] } "space-group" { "source-value" "I4/mcm" } "wyckoff-multiplicity-and-letter" { "source-value" [ "4a" "4b" "8h" ] } "wyckoff-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0.5 0.25 ] [ 0.179 0.679 0 ] ] } "wyckoff-species" { "source-value" [ "Tl" "Tl" "Se" ] } "temperature" { "source-unit" "K" "source-value" 297 } "cauchy-stress" { "source-unit" "atm" "source-value" [ -1 -1 -1 0 0 0 ] } "a" { "source-unit" "angstrom" "source-value" 8.02 } "c" { "source-unit" "angstrom" "source-value" 7 } }