{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ia3" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.75 ] [ 0.75 0.75 0.25 ] [ 0.25 0.75 0.75 ] [ 0.75 0.25 0.75 ] [ 0.963983 0 0.25 ] [ 0.5 0.25 0.036017 ] [ 0.25 0.036017 0.5 ] [ 0 0.25 0.963983 ] [ 0.25 0.963983 0 ] [ 0.036017 0.5 0.25 ] [ 0.036017 0 0.75 ] [ 0.5 0.75 0.963983 ] [ 0.75 0.963983 0.5 ] [ 0 0.75 0.036017 ] [ 0.75 0.036017 0 ] [ 0.963983 0.5 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0.463983 0.5 0.75 ] [ 0 0.75 0.536017 ] [ 0.75 0.536017 0 ] [ 0.5 0.75 0.463983 ] [ 0.75 0.463983 0.5 ] [ 0.536017 0 0.75 ] [ 0.536017 0.5 0.25 ] [ 0 0.25 0.463983 ] [ 0.25 0.463983 0 ] [ 0.5 0.25 0.536017 ] [ 0.25 0.536017 0.5 ] [ 0.463983 0 0.25 ] [ 0.891554 0.654452 0.881099 ] [ 0.845548 0.881099 0.108446 ] [ 0.618901 0.108446 0.154452 ] [ 0.345548 0.618901 0.891554 ] [ 0.881099 0.108446 0.845548 ] [ 0.154452 0.618901 0.108446 ] [ 0.618901 0.891554 0.345548 ] [ 0.881099 0.891554 0.654452 ] [ 0.654452 0.881099 0.891554 ] [ 0.108446 0.845548 0.881099 ] [ 0.108446 0.154452 0.618901 ] [ 0.891554 0.345548 0.618901 ] [ 0.108446 0.345548 0.118901 ] [ 0.154452 0.118901 0.891554 ] [ 0.381099 0.891554 0.845548 ] [ 0.654452 0.381099 0.108446 ] [ 0.118901 0.891554 0.154452 ] [ 0.845548 0.381099 0.891554 ] [ 0.381099 0.108446 0.654452 ] [ 0.118901 0.108446 0.345548 ] [ 0.345548 0.118901 0.108446 ] [ 0.891554 0.154452 0.118901 ] [ 0.891554 0.845548 0.381099 ] [ 0.108446 0.654452 0.381099 ] [ 0.391554 0.154452 0.381099 ] [ 0.345548 0.381099 0.608446 ] [ 0.118901 0.608446 0.654452 ] [ 0.845548 0.118901 0.391554 ] [ 0.381099 0.608446 0.345548 ] [ 0.654452 0.118901 0.608446 ] [ 0.118901 0.391554 0.845548 ] [ 0.381099 0.391554 0.154452 ] [ 0.154452 0.381099 0.391554 ] [ 0.608446 0.345548 0.381099 ] [ 0.608446 0.654452 0.118901 ] [ 0.391554 0.845548 0.118901 ] [ 0.608446 0.845548 0.618901 ] [ 0.654452 0.618901 0.391554 ] [ 0.881099 0.391554 0.345548 ] [ 0.154452 0.881099 0.608446 ] [ 0.618901 0.391554 0.654452 ] [ 0.345548 0.881099 0.391554 ] [ 0.881099 0.608446 0.154452 ] [ 0.618901 0.608446 0.845548 ] [ 0.845548 0.618901 0.608446 ] [ 0.391554 0.654452 0.618901 ] [ 0.391554 0.345548 0.881099 ] [ 0.608446 0.154452 0.881099 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.91356778461 "source-unit" "angstrom" } }