{ "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" [ [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0.840648 0 0.837346 ] [ 0.837067 0 0.327871 ] [ 0.162933 0 0.672129 ] [ 0.159352 0 0.162654 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.340648 0.5 0.837346 ] [ 0.337067 0.5 0.327871 ] [ 0.662933 0.5 0.672129 ] [ 0.659352 0.5 0.162654 ] [ 0.933354 0 0.130557 ] [ 0.066646 0 0.869443 ] [ 0.433354 0.5 0.130557 ] [ 0.566646 0.5 0.869443 ] [ 0.335009 0.804391 0.832898 ] [ 0 0.801812 0.5 ] [ 0.264986 0 0.465476 ] [ 0.604809 0 0.79817 ] [ 0.395191 0 0.20183 ] [ 0.735014 0 0.534524 ] [ 0.164991 0.695609 0.167102 ] [ 0 0.198188 0.5 ] [ 0.335009 0.195609 0.832898 ] [ 0.164991 0.304391 0.167102 ] [ 0.835009 0.304391 0.832898 ] [ 0.5 0.301812 0.5 ] [ 0.764986 0.5 0.465476 ] [ 0.104809 0.5 0.79817 ] [ 0.895191 0.5 0.20183 ] [ 0.235014 0.5 0.534524 ] [ 0.664991 0.195609 0.167102 ] [ 0.5 0.698188 0.5 ] [ 0.835009 0.695609 0.832898 ] [ 0.664991 0.804391 0.167102 ] ] } "species" { "source-value" [ "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "O" "O" "O" "O" "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" 9.04225354 "source-unit" "angstrom" } "b" { "source-value" 6.69142874 "source-unit" "angstrom" } "c" { "source-value" 7.27886026 "source-unit" "angstrom" } "beta" { "source-value" 111.62855627 "source-unit" "degree" } }