{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-42d" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.2797 0.125 ] [ 0.7797 0.75 0.375 ] [ 0.25 0.7203 0.125 ] [ 0.2203 0.25 0.375 ] [ 0.25 0.7797 0.625 ] [ 0.2797 0.25 0.875 ] [ 0.75 0.2203 0.625 ] [ 0.7203 0.75 0.875 ] [ 0.713416 0.052328 0.894794 ] [ 0.052328 0.286584 0.105206 ] [ 0.447672 0.286584 0.144794 ] [ 0.286584 0.947672 0.894794 ] [ 0.947672 0.713416 0.105206 ] [ 0.713416 0.447672 0.855206 ] [ 0.786584 0.052328 0.355206 ] [ 0.052328 0.213416 0.644794 ] [ 0.213416 0.552328 0.394794 ] [ 0.552328 0.786584 0.605206 ] [ 0.947672 0.786584 0.644794 ] [ 0.786584 0.447672 0.394794 ] [ 0.447672 0.213416 0.605206 ] [ 0.213416 0.947672 0.355206 ] [ 0.286584 0.552328 0.855206 ] [ 0.552328 0.713416 0.144794 ] [ 0.570421 0.787173 0.742114 ] [ 0.704627 0.151812 0.983045 ] [ 0.565338 0.28216 0.200349 ] [ 0.212827 0.570421 0.257886 ] [ 0.934662 0.28216 0.049651 ] [ 0.848188 0.795373 0.733045 ] [ 0.28216 0.065338 0.950349 ] [ 0.929579 0.787173 0.507886 ] [ 0.287173 0.929579 0.757886 ] [ 0.929579 0.712827 0.242114 ] [ 0.151812 0.295373 0.016955 ] [ 0.712827 0.429579 0.992114 ] [ 0.848188 0.704627 0.016955 ] [ 0.204627 0.848188 0.266955 ] [ 0.151812 0.204627 0.733045 ] [ 0.287173 0.570421 0.992114 ] [ 0.78216 0.934662 0.299651 ] [ 0.71784 0.565338 0.799651 ] [ 0.795373 0.151812 0.266955 ] [ 0.934662 0.21784 0.700349 ] [ 0.070421 0.212827 0.507886 ] [ 0.065338 0.71784 0.049651 ] [ 0.71784 0.934662 0.950349 ] [ 0.295373 0.848188 0.983045 ] [ 0.070421 0.287173 0.242114 ] [ 0.204627 0.651812 0.483045 ] [ 0.065338 0.78216 0.700349 ] [ 0.712827 0.070421 0.757886 ] [ 0.434662 0.78216 0.549651 ] [ 0.348188 0.295373 0.233045 ] [ 0.78216 0.565338 0.450349 ] [ 0.429579 0.287173 0.007886 ] [ 0.787173 0.429579 0.257886 ] [ 0.429579 0.212827 0.742114 ] [ 0.651812 0.795373 0.516955 ] [ 0.212827 0.929579 0.492114 ] [ 0.348188 0.204627 0.516955 ] [ 0.704627 0.348188 0.766955 ] [ 0.651812 0.704627 0.233045 ] [ 0.787173 0.070421 0.492114 ] [ 0.28216 0.434662 0.799651 ] [ 0.21784 0.065338 0.299651 ] [ 0.295373 0.651812 0.766955 ] [ 0.434662 0.71784 0.200349 ] [ 0.570421 0.712827 0.007886 ] [ 0.565338 0.21784 0.549651 ] [ 0.21784 0.434662 0.450349 ] [ 0.795373 0.348188 0.483045 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "V" "V" "V" "V" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" 10.02375584 "source-unit" "angstrom" } "c" { "source-value" 9.27011361 "source-unit" "angstrom" } }