{ "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" [ [ 0.281582 0.046599 0.842716 ] [ 0.281582 0.453401 0.342716 ] [ 0.718418 0.546599 0.657284 ] [ 0.718418 0.953401 0.157284 ] [ 0.18739 0.34578 0.596566 ] [ 0.18739 0.15422 0.096566 ] [ 0.81261 0.84578 0.903434 ] [ 0.81261 0.65422 0.403434 ] [ 0.959087 0.188663 0.677415 ] [ 0.959087 0.311337 0.177415 ] [ 0.047231 0.689691 0.580249 ] [ 0.047231 0.810309 0.080249 ] [ 0.461165 0.357191 0.758987 ] [ 0.461514 0.260134 0.524333 ] [ 0.461165 0.142809 0.258987 ] [ 0.538486 0.760134 0.975667 ] [ 0.461514 0.239866 0.024333 ] [ 0.538835 0.857191 0.741013 ] [ 0.538486 0.739866 0.475667 ] [ 0.538835 0.642809 0.241013 ] [ 0.952769 0.189691 0.919751 ] [ 0.952769 0.310309 0.419751 ] [ 0.040913 0.688663 0.822585 ] [ 0.040913 0.811337 0.322585 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.56788936 "source-unit" "angstrom" } "b" { "source-value" 8.33361796 "source-unit" "angstrom" } "c" { "source-value" 17.58131972 "source-unit" "angstrom" } "beta" { "source-value" 107.58050205 "source-unit" "degree" } }