{ "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" [ [ 0.726564 0.887478 0.922764 ] [ 0.256832 0.202907 0.646974 ] [ 0.256832 0.797093 0.146974 ] [ 0.743168 0.797093 0.353026 ] [ 0.273436 0.112522 0.077236 ] [ 0.726564 0.112522 0.422764 ] [ 0.273436 0.887478 0.577236 ] [ 0.743168 0.202907 0.853026 ] [ 0.226564 0.387478 0.922764 ] [ 0.756832 0.702907 0.646974 ] [ 0.756832 0.297093 0.146974 ] [ 0.243168 0.297093 0.353026 ] [ 0.773436 0.612522 0.077236 ] [ 0.226564 0.612522 0.422764 ] [ 0.773436 0.387478 0.577236 ] [ 0.243168 0.702907 0.853026 ] [ 0.7666 0.000084 0.162333 ] [ 0.2334 0.000084 0.337667 ] [ 0.2334 0.999916 0.837667 ] [ 0.7666 0.999916 0.662333 ] [ 0.2666 0.500084 0.162333 ] [ 0.7334 0.500084 0.337667 ] [ 0.7334 0.499916 0.837667 ] [ 0.2666 0.499916 0.662333 ] [ 0 0.088306 0.25 ] [ 0 0.911694 0.75 ] [ 0.5 0.005681 0.25 ] [ 0.5 0.994319 0.75 ] [ 0.176007 0.1633 0.871629 ] [ 0.823993 0.1633 0.628371 ] [ 0.823993 0.8367 0.128371 ] [ 0.176007 0.8367 0.371629 ] [ 0.714853 0.092729 0.037648 ] [ 0.714853 0.907271 0.537648 ] [ 0.285147 0.907271 0.962352 ] [ 0.285147 0.092729 0.462352 ] [ 0.5 0.588306 0.25 ] [ 0.5 0.411694 0.75 ] [ 0 0.505681 0.25 ] [ 0 0.494319 0.75 ] [ 0.676007 0.6633 0.871629 ] [ 0.323993 0.6633 0.628371 ] [ 0.323993 0.3367 0.128371 ] [ 0.676007 0.3367 0.371629 ] [ 0.214853 0.592729 0.037648 ] [ 0.214853 0.407271 0.537648 ] [ 0.785147 0.407271 0.962352 ] [ 0.785147 0.592729 0.462352 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "V" "V" "V" "V" "V" "V" "V" "V" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.63845431481 "source-unit" "angstrom" } "b" { "source-value" 10.46216194 "source-unit" "angstrom" } "c" { "source-value" 11.6472176441 "source-unit" "angstrom" } "beta" { "source-value" 92.0713246812 "source-unit" "degree" } }