{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm" } "basis-atom-coordinates" { "source-value" [ [ 0.910518 0 0.750602 ] [ 0.02674 0 0.999725 ] [ 0.985821 0 0.499873 ] [ 0.041279 0 0.249847 ] [ 0.476899 0.5 0.874949 ] [ 0.590027 0.5 0.125207 ] [ 0.455557 0.5 0.624952 ] [ 0.513729 0.5 0.374913 ] [ 0.753367 0.5 0.800817 ] [ 0.837821 0.5 0.0483 ] [ 0.753433 0 0.175987 ] [ 0.702702 0 0.424792 ] [ 0.651463 0 0.673187 ] [ 0.268495 0 0.574865 ] [ 0.324326 0 0.324804 ] [ 0.206807 0.5 0.949539 ] [ 0.779666 0.5 0.548488 ] [ 0.834199 0.5 0.298528 ] [ 0.691492 0 0.923223 ] [ 0.265049 0 0.82437 ] [ 0.341878 0 0.078787 ] [ 0.152397 0.5 0.703984 ] [ 0.191916 0.5 0.450976 ] [ 0.244421 0.5 0.199291 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "V" "V" "V" "V" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.74585599 "source-unit" "angstrom" } "b" { "source-value" 3.10187854 "source-unit" "angstrom" } "c" { "source-value" 18.93661869 "source-unit" "angstrom" } "beta" { "source-value" 91.26688945 "source-unit" "degree" } }