{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.696595 0.335293 0.968833 ] [ 0.803405 0.835293 0.031167 ] [ 0.303405 0.664707 0.031167 ] [ 0.196595 0.164707 0.968833 ] [ 0.352802 0.071551 0.715969 ] [ 0.147198 0.571551 0.284031 ] [ 0.647198 0.928449 0.284031 ] [ 0.852802 0.428449 0.715969 ] [ 0.38866 0.312492 0.735848 ] [ 0.11134 0.812492 0.264152 ] [ 0.61134 0.687508 0.264152 ] [ 0.88866 0.187508 0.735848 ] [ 0.553694 0.193887 0.158834 ] [ 0.946306 0.693887 0.841166 ] [ 0.446306 0.806113 0.841166 ] [ 0.053694 0.306113 0.158834 ] [ 0.61589 0.414037 0.150433 ] [ 0.88411 0.914037 0.849567 ] [ 0.38411 0.585963 0.849567 ] [ 0.11589 0.085963 0.150433 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 6.22247825607 "source-unit" "angstrom" } "b" { "source-value" 14.27481625 "source-unit" "angstrom" } "c" { "source-value" 6.25415925058 "source-unit" "angstrom" } "beta" { "source-value" 92.3027145373 "source-unit" "degree" } }