{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.171734 0.25 ] [ 0 0.828266 0.75 ] [ 0.5 0.671734 0.25 ] [ 0.5 0.328266 0.75 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0.180258 0.75 ] [ 0 0.819742 0.25 ] [ 0.5 0.680258 0.75 ] [ 0.5 0.319742 0.25 ] [ 0.099076 0.286472 0.61562 ] [ 0.900924 0.286472 0.88438 ] [ 0.900924 0.713528 0.38438 ] [ 0.099076 0.713528 0.11562 ] [ 0.186044 0.063283 0.907797 ] [ 0.813956 0.063283 0.592203 ] [ 0 0.431113 0.25 ] [ 0 0.568887 0.75 ] [ 0.186044 0.936717 0.407797 ] [ 0.813956 0.936717 0.092203 ] [ 0.599076 0.786472 0.61562 ] [ 0.400924 0.786472 0.88438 ] [ 0.400924 0.213528 0.38438 ] [ 0.599076 0.213528 0.11562 ] [ 0.686044 0.563283 0.907797 ] [ 0.313956 0.563283 0.592203 ] [ 0.5 0.931113 0.25 ] [ 0.5 0.068887 0.75 ] [ 0.686044 0.436717 0.407797 ] [ 0.313956 0.436717 0.092203 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Si" "Si" "Si" "Si" "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" 6.66374519562 "source-unit" "angstrom" } "b" { "source-value" 8.773742461 "source-unit" "angstrom" } "c" { "source-value" 7.13048825676 "source-unit" "angstrom" } "beta" { "source-value" 114.066233518 "source-unit" "degree" } }