{ "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" [ [ 0.809072 0.964495 0.376842 ] [ 0.190928 0.964495 0.123158 ] [ 0.809072 0.035505 0.876842 ] [ 0.190928 0.035505 0.623158 ] [ 0.309072 0.464495 0.376842 ] [ 0.690928 0.464495 0.123158 ] [ 0.309072 0.535505 0.876842 ] [ 0.690928 0.535505 0.623158 ] [ 0 0.455702 0.25 ] [ 0 0.544298 0.75 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0.955702 0.25 ] [ 0.5 0.044298 0.75 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0.122676 0.010498 0.374828 ] [ 0.877324 0.989502 0.625172 ] [ 0.122676 0.989502 0.874828 ] [ 0.877324 0.010498 0.125172 ] [ 0.622676 0.510498 0.374828 ] [ 0.377324 0.489502 0.625172 ] [ 0.622676 0.489502 0.874828 ] [ 0.377324 0.510498 0.125172 ] [ 0.003847 0.885649 0.653316 ] [ 0.16302 0.782561 0.777962 ] [ 0.136376 0.302611 0.450461 ] [ 0.83698 0.217439 0.222038 ] [ 0.751117 0.553896 0.907168 ] [ 0.912055 0.842174 0.01987 ] [ 0.122715 0.268277 0.799752 ] [ 0.877285 0.731723 0.200248 ] [ 0.83698 0.782561 0.722038 ] [ 0.863624 0.302611 0.049539 ] [ 0.062673 0.39843 0.628694 ] [ 0.087945 0.842174 0.48013 ] [ 0.912055 0.157826 0.51987 ] [ 0.937327 0.60157 0.371306 ] [ 0.996153 0.114351 0.346684 ] [ 0.248883 0.553896 0.592832 ] [ 0.248883 0.446104 0.092832 ] [ 0.16302 0.217439 0.277962 ] [ 0.087945 0.157826 0.98013 ] [ 0.062673 0.60157 0.128694 ] [ 0.122715 0.731723 0.299752 ] [ 0.751117 0.446104 0.407168 ] [ 0.136376 0.697389 0.950461 ] [ 0.937327 0.39843 0.871306 ] [ 0.003847 0.114351 0.153316 ] [ 0.877285 0.268277 0.700248 ] [ 0.863624 0.697389 0.549539 ] [ 0.996153 0.885649 0.846684 ] [ 0.503847 0.385649 0.653316 ] [ 0.66302 0.282561 0.777962 ] [ 0.636376 0.802611 0.450461 ] [ 0.33698 0.717439 0.222038 ] [ 0.251117 0.053896 0.907168 ] [ 0.412055 0.342174 0.01987 ] [ 0.622715 0.768277 0.799752 ] [ 0.377285 0.231723 0.200248 ] [ 0.33698 0.282561 0.722038 ] [ 0.363624 0.802611 0.049539 ] [ 0.562673 0.89843 0.628694 ] [ 0.587945 0.342174 0.48013 ] [ 0.412055 0.657826 0.51987 ] [ 0.437327 0.10157 0.371306 ] [ 0.496153 0.614351 0.346684 ] [ 0.748883 0.053896 0.592832 ] [ 0.748883 0.946104 0.092832 ] [ 0.66302 0.717439 0.277962 ] [ 0.587945 0.657826 0.98013 ] [ 0.562673 0.10157 0.128694 ] [ 0.622715 0.231723 0.299752 ] [ 0.251117 0.946104 0.407168 ] [ 0.636376 0.197389 0.950461 ] [ 0.437327 0.89843 0.871306 ] [ 0.503847 0.614351 0.153316 ] [ 0.377285 0.768277 0.700248 ] [ 0.363624 0.197389 0.549539 ] [ 0.496153 0.385649 0.846684 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 14.1379389428 "source-unit" "angstrom" } "b" { "source-value" 5.45189029 "source-unit" "angstrom" } "c" { "source-value" 15.2415397004 "source-unit" "angstrom" } "beta" { "source-value" 91.6023234373 "source-unit" "degree" } }