{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcan" } "basis-atom-coordinates" { "source-value" [ [ 0.084346 0.608429 0.62596 ] [ 0.415654 0.891571 0.12596 ] [ 0.915654 0.608429 0.12596 ] [ 0.415654 0.108429 0.37404 ] [ 0.584346 0.891571 0.62596 ] [ 0.915654 0.391571 0.37404 ] [ 0.084346 0.391571 0.87404 ] [ 0.584346 0.108429 0.87404 ] [ 0.538092 0.5 0.75 ] [ 0.961908 0 0.25 ] [ 0.823949 0.26278 0.622371 ] [ 0.461908 0.5 0.25 ] [ 0.176051 0.73722 0.377629 ] [ 0.176051 0.26278 0.122371 ] [ 0.323949 0.23722 0.622371 ] [ 0.823949 0.73722 0.877629 ] [ 0.5 0.5 0 ] [ 0.038092 0 0.75 ] [ 0.676051 0.23722 0.122371 ] [ 0.323949 0.76278 0.877629 ] [ 0 0 0 ] [ 0.676051 0.76278 0.377629 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.939108 0.12206 0.123824 ] [ 0.939108 0.87794 0.376176 ] [ 0.560892 0.62206 0.876176 ] [ 0.560892 0.37794 0.623824 ] [ 0.439108 0.62206 0.376176 ] [ 0.060892 0.87794 0.876176 ] [ 0.060892 0.12206 0.623824 ] [ 0.439108 0.37794 0.123824 ] [ 0.13624 0.419266 0.334291 ] [ 0.340016 0.967349 0.433482 ] [ 0.735015 0.858674 0.715906 ] [ 0.840016 0.467349 0.066518 ] [ 0.159984 0.532651 0.933482 ] [ 0.840016 0.532651 0.433482 ] [ 0.659984 0.967349 0.933482 ] [ 0.264985 0.858674 0.215906 ] [ 0.735015 0.141326 0.784094 ] [ 0.589131 0.75501 0.552276 ] [ 0.264985 0.141326 0.284094 ] [ 0.910869 0.25501 0.447724 ] [ 0.589131 0.24499 0.947724 ] [ 0.63624 0.919266 0.165709 ] [ 0.13624 0.580734 0.165709 ] [ 0.089131 0.74499 0.552276 ] [ 0.410869 0.75501 0.052276 ] [ 0.340016 0.032651 0.066518 ] [ 0.764985 0.641326 0.215906 ] [ 0.36376 0.919266 0.665709 ] [ 0.410869 0.24499 0.447724 ] [ 0.910869 0.74499 0.052276 ] [ 0.63624 0.080734 0.334291 ] [ 0.159984 0.467349 0.566518 ] [ 0.86376 0.419266 0.834291 ] [ 0.235015 0.358674 0.784094 ] [ 0.235015 0.641326 0.715906 ] [ 0.659984 0.032651 0.566518 ] [ 0.764985 0.358674 0.284094 ] [ 0.089131 0.25501 0.947724 ] [ 0.36376 0.080734 0.834291 ] [ 0.86376 0.580734 0.665709 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 8.99104607 "source-unit" "angstrom" } "b" { "source-value" 12.4421509 "source-unit" "angstrom" } "c" { "source-value" 18.19549724 "source-unit" "angstrom" } }