{ "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" [ [ 0.737794 0.586431 0.706398 ] [ 0.262206 0.086431 0.793602 ] [ 0.262206 0.413569 0.293602 ] [ 0.737794 0.913569 0.206398 ] [ 0.525254 0.120672 0.457632 ] [ 0.474746 0.620672 0.042368 ] [ 0.474746 0.879328 0.542368 ] [ 0.525254 0.379328 0.957632 ] [ 0.790926 0.357045 0.625807 ] [ 0.209074 0.857045 0.874193 ] [ 0.209074 0.642955 0.374193 ] [ 0.790926 0.142955 0.125807 ] [ 0.849347 0.961524 0.878404 ] [ 0.150653 0.461524 0.621596 ] [ 0.150653 0.038476 0.121596 ] [ 0.849347 0.538476 0.378404 ] [ 0.70562 0.59366 0.459675 ] [ 0.29438 0.09366 0.040325 ] [ 0.29438 0.40634 0.540325 ] [ 0.70562 0.90634 0.959675 ] [ 0.857527 0.826419 0.906761 ] [ 0.142473 0.326419 0.593239 ] [ 0.142473 0.173581 0.093239 ] [ 0.857527 0.673581 0.406761 ] [ 0.675269 0.876519 0.830135 ] [ 0.324731 0.376519 0.669865 ] [ 0.324731 0.123481 0.169865 ] [ 0.675269 0.623481 0.330135 ] [ 0.594083 0.865542 0.591006 ] [ 0.405917 0.365542 0.908994 ] [ 0.405917 0.134458 0.408994 ] [ 0.594083 0.634458 0.091006 ] [ 0.7728 0.893187 0.893631 ] [ 0.2272 0.393187 0.606369 ] [ 0.2272 0.106813 0.106369 ] [ 0.7728 0.606813 0.393631 ] [ 0.946393 0.061827 0.625746 ] [ 0.053607 0.561827 0.874254 ] [ 0.053607 0.938173 0.374254 ] [ 0.946393 0.438173 0.125746 ] [ 0.724643 0.851045 0.642679 ] [ 0.275357 0.351045 0.857321 ] [ 0.275357 0.148955 0.357321 ] [ 0.724643 0.648955 0.142679 ] [ 0.651339 0.611696 0.855101 ] [ 0.348661 0.111696 0.644899 ] [ 0.348661 0.388304 0.144899 ] [ 0.651339 0.888304 0.355101 ] [ 0.785664 0.37297 0.718496 ] [ 0.214336 0.87297 0.781504 ] [ 0.214336 0.62703 0.281504 ] [ 0.785664 0.12703 0.218496 ] [ 0.495576 0.596566 0.596349 ] [ 0.504424 0.096566 0.903651 ] [ 0.504424 0.403434 0.403651 ] [ 0.495576 0.903434 0.096349 ] [ 0.992585 0.626956 0.651408 ] [ 0.007415 0.126956 0.848592 ] [ 0.007415 0.373044 0.348592 ] [ 0.992585 0.873044 0.151408 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.53606806 "source-unit" "angstrom" } "b" { "source-value" 13.1447785 "source-unit" "angstrom" } "c" { "source-value" 13.64862959 "source-unit" "angstrom" } "beta" { "source-value" 96.23306164 "source-unit" "degree" } }