{ "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" [ [ 0.995886 0.388911 0.830792 ] [ 0.004114 0.888911 0.669208 ] [ 0.004114 0.611089 0.169208 ] [ 0.995886 0.111089 0.330792 ] [ 0.541548 0.086376 0.837424 ] [ 0.458452 0.586376 0.662576 ] [ 0.458452 0.913624 0.162576 ] [ 0.541548 0.413624 0.337424 ] [ 0.472582 0.230495 0.581264 ] [ 0.527418 0.730495 0.918736 ] [ 0.472582 0.269505 0.081264 ] [ 0.527418 0.769505 0.418736 ] [ 0.322965 0.845329 0.307667 ] [ 0.660245 0.893427 0.853016 ] [ 0.660245 0.606573 0.353016 ] [ 0.339755 0.106573 0.146984 ] [ 0.322965 0.654671 0.807667 ] [ 0.647008 0.282251 0.455768 ] [ 0.677035 0.345329 0.192333 ] [ 0.339755 0.393427 0.646984 ] [ 0.243589 0.396483 0.039817 ] [ 0.756411 0.896483 0.460183 ] [ 0.647008 0.217749 0.955768 ] [ 0.243589 0.103517 0.539817 ] [ 0.756411 0.603517 0.960183 ] [ 0.352992 0.782251 0.044232 ] [ 0.352992 0.717749 0.544232 ] [ 0.677035 0.154671 0.692333 ] [ 0.785286 0.591923 0.674982 ] [ 0.785286 0.908077 0.174982 ] [ 0.214714 0.408077 0.325018 ] [ 0.214714 0.091923 0.825018 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Be" "Be" "Be" "Be" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.82146431 "source-unit" "angstrom" } "b" { "source-value" 7.75127872 "source-unit" "angstrom" } "c" { "source-value" 9.8122908 "source-unit" "angstrom" } "beta" { "source-value" 90.93860734 "source-unit" "degree" } }