{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0 ] [ 0.502604 0 0.233357 ] [ 0.497396 0 0.766643 ] [ 0.002604 0.5 0.233357 ] [ 0.997396 0.5 0.766643 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.012266 0.209743 0.306636 ] [ 0.987734 0.209743 0.693364 ] [ 0.987734 0.790257 0.693364 ] [ 0.012266 0.790257 0.306636 ] [ 0.5 0 0.5 ] [ 0 0.668986 0 ] [ 0 0.331014 0 ] [ 0.253731 0 0.649207 ] [ 0.746269 0 0.350793 ] [ 0.266476 0 0.10908 ] [ 0.733524 0 0.89092 ] [ 0.512266 0.709743 0.306636 ] [ 0.487734 0.709743 0.693364 ] [ 0.487734 0.290257 0.693364 ] [ 0.512266 0.290257 0.306636 ] [ 0 0.5 0.5 ] [ 0.5 0.168986 0 ] [ 0.5 0.831014 0 ] [ 0.753731 0.5 0.649207 ] [ 0.246269 0.5 0.350793 ] [ 0.766476 0.5 0.10908 ] [ 0.233524 0.5 0.89092 ] ] } "species" { "source-value" [ "Na" "Na" "Zr" "Zr" "Zr" "Zr" "Mn" "Mn" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.36794787852 "source-unit" "angstrom" } "b" { "source-value" 6.92981784706 "source-unit" "angstrom" } "c" { "source-value" 7.94626759734 "source-unit" "angstrom" } "beta" { "source-value" 116.064736851 "source-unit" "degree" } }