{ "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 0.248132 0.25 ] [ 0 0.751868 0.75 ] [ 0.5 0.748132 0.25 ] [ 0.5 0.251868 0.75 ] [ 0.5 0.964504 0.75 ] [ 0.5 0.035496 0.25 ] [ 0 0.464504 0.75 ] [ 0 0.535496 0.25 ] [ 0.5 0.123518 0.048766 ] [ 0.5 0.876482 0.951234 ] [ 0.5 0.876482 0.548766 ] [ 0.5 0.123518 0.451234 ] [ 0 0.066567 0.75 ] [ 0 0.933433 0.25 ] [ 0 0.623518 0.048766 ] [ 0 0.376482 0.951234 ] [ 0 0.376482 0.548766 ] [ 0 0.623518 0.451234 ] [ 0.5 0.566567 0.75 ] [ 0.5 0.433433 0.25 ] ] } "species" { "source-value" [ "Hf" "Hf" "Hf" "Hf" "Tl" "Tl" "Tl" "Tl" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.85306472 "source-unit" "angstrom" } "b" { "source-value" 14.90812384 "source-unit" "angstrom" } "c" { "source-value" 10.14654408 "source-unit" "angstrom" } }