{ "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" [ [ 0.208157 0.056922 0.746928 ] [ 0.208157 0.943078 0.246928 ] [ 0 0.628527 0.75 ] [ 0 0.371473 0.25 ] [ 0.791843 0.056922 0.753072 ] [ 0.791843 0.943078 0.253072 ] [ 0.708157 0.556922 0.746928 ] [ 0.708157 0.443078 0.246928 ] [ 0.5 0.128527 0.75 ] [ 0.5 0.871473 0.25 ] [ 0.291843 0.556922 0.753072 ] [ 0.291843 0.443078 0.253072 ] [ 0.892731 0.35416 0.742947 ] [ 0 0.080316 0.75 ] [ 0.892731 0.64584 0.242947 ] [ 0.107269 0.35416 0.757053 ] [ 0 0.919684 0.25 ] [ 0.107269 0.64584 0.257053 ] [ 0.392731 0.85416 0.742947 ] [ 0.5 0.580316 0.75 ] [ 0.392731 0.14584 0.242947 ] [ 0.607269 0.85416 0.757053 ] [ 0.5 0.419684 0.25 ] [ 0.607269 0.14584 0.257053 ] [ 0.25 0.25 0.5 ] [ 0.75 0.25 0 ] [ 0.75 0.75 0.5 ] [ 0.25 0.75 0 ] [ 0.163092 0.826644 0.521018 ] [ 0.911869 0.600569 0.980814 ] [ 0.163092 0.173356 0.021018 ] [ 0.996825 0.821674 0.98449 ] [ 0.911869 0.399431 0.480814 ] [ 0.996825 0.178326 0.48449 ] [ 0.003175 0.821674 0.51551 ] [ 0.088131 0.600569 0.519186 ] [ 0.003175 0.178326 0.01551 ] [ 0.836908 0.826644 0.978982 ] [ 0.088131 0.399431 0.019186 ] [ 0.836908 0.173356 0.478982 ] [ 0.663092 0.326644 0.521018 ] [ 0.411869 0.100569 0.980814 ] [ 0.663092 0.673356 0.021018 ] [ 0.496825 0.321674 0.98449 ] [ 0.411869 0.899431 0.480814 ] [ 0.496825 0.678326 0.48449 ] [ 0.503175 0.321674 0.51551 ] [ 0.588131 0.100569 0.519186 ] [ 0.503175 0.678326 0.01551 ] [ 0.336908 0.326644 0.978982 ] [ 0.588131 0.899431 0.019186 ] [ 0.336908 0.673356 0.478982 ] [ 0.330301 0.844764 0.911359 ] [ 0.203439 0.030334 0.503061 ] [ 0.887029 0.891054 0.569491 ] [ 0.330301 0.155236 0.411359 ] [ 0.203439 0.969666 0.003061 ] [ 0.112971 0.891054 0.930509 ] [ 0.887029 0.108946 0.069491 ] [ 0.796561 0.030334 0.996939 ] [ 0.669699 0.844764 0.588641 ] [ 0.112971 0.108946 0.430509 ] [ 0.796561 0.969666 0.496939 ] [ 0.669699 0.155236 0.088641 ] [ 0.830301 0.344764 0.911359 ] [ 0.703439 0.530334 0.503061 ] [ 0.387029 0.391054 0.569491 ] [ 0.830301 0.655236 0.411359 ] [ 0.703439 0.469666 0.003061 ] [ 0.612971 0.391054 0.930509 ] [ 0.387029 0.608946 0.069491 ] [ 0.296561 0.530334 0.996939 ] [ 0.169699 0.344764 0.588641 ] [ 0.612971 0.608946 0.430509 ] [ 0.296561 0.469666 0.496939 ] [ 0.169699 0.655236 0.088641 ] [ 0.172767 0.907172 0.940259 ] [ 0.787228 0.282462 0.875286 ] [ 0.830368 0.690078 0.9346 ] [ 0.172767 0.092828 0.440259 ] [ 0.242325 0.8925 0.60106 ] [ 0.38238 0.998776 0.893457 ] [ 0.904926 0.878846 0.939965 ] [ 0.33355 0.156097 0.611901 ] [ 0.972397 0.683119 0.947519 ] [ 0.949714 0.16614 0.879395 ] [ 0.872108 0.166928 0.615253 ] [ 0.787228 0.717538 0.375286 ] [ 0.830368 0.309922 0.4346 ] [ 0.242325 0.1075 0.10106 ] [ 0.026396 0.869994 0.899353 ] [ 0.38238 0.001224 0.393457 ] [ 0.951731 0.414869 0.616821 ] [ 0.904926 0.121154 0.439965 ] [ 0.048269 0.414869 0.883179 ] [ 0.973604 0.869994 0.600647 ] [ 0.33355 0.843903 0.111901 ] [ 0.972397 0.316881 0.447519 ] [ 0.949714 0.83386 0.379395 ] [ 0.872108 0.833072 0.115253 ] [ 0.127892 0.166928 0.884747 ] [ 0.050286 0.16614 0.620605 ] [ 0.027603 0.683119 0.552481 ] [ 0.66645 0.156097 0.888099 ] [ 0.026396 0.130006 0.399353 ] [ 0.951731 0.585131 0.116821 ] [ 0.095074 0.878846 0.560035 ] [ 0.048269 0.585131 0.383179 ] [ 0.61762 0.998776 0.606543 ] [ 0.973604 0.130006 0.100647 ] [ 0.757675 0.8925 0.89894 ] [ 0.169632 0.690078 0.5654 ] [ 0.212772 0.282462 0.624714 ] [ 0.127892 0.833072 0.384747 ] [ 0.050286 0.83386 0.120605 ] [ 0.027603 0.316881 0.052481 ] [ 0.66645 0.843903 0.388099 ] [ 0.095074 0.121154 0.060035 ] [ 0.61762 0.001224 0.106543 ] [ 0.757675 0.1075 0.39894 ] [ 0.827233 0.907172 0.559741 ] [ 0.169632 0.309922 0.0654 ] [ 0.212772 0.717538 0.124714 ] [ 0.827233 0.092828 0.059741 ] [ 0.672767 0.407172 0.940259 ] [ 0.287228 0.782462 0.875286 ] [ 0.330368 0.190078 0.9346 ] [ 0.672767 0.592828 0.440259 ] [ 0.742325 0.3925 0.60106 ] [ 0.88238 0.498776 0.893457 ] [ 0.404926 0.378846 0.939965 ] [ 0.83355 0.656097 0.611901 ] [ 0.472397 0.183119 0.947519 ] [ 0.449714 0.66614 0.879395 ] [ 0.372108 0.666928 0.615253 ] [ 0.287228 0.217538 0.375286 ] [ 0.330368 0.809922 0.4346 ] [ 0.742325 0.6075 0.10106 ] [ 0.526396 0.369994 0.899353 ] [ 0.88238 0.501224 0.393457 ] [ 0.451731 0.914869 0.616821 ] [ 0.404926 0.621154 0.439965 ] [ 0.548269 0.914869 0.883179 ] [ 0.473604 0.369994 0.600647 ] [ 0.83355 0.343903 0.111901 ] [ 0.472397 0.816881 0.447519 ] [ 0.449714 0.33386 0.379395 ] [ 0.372108 0.333072 0.115253 ] [ 0.627892 0.666928 0.884747 ] [ 0.550286 0.66614 0.620605 ] [ 0.527603 0.183119 0.552481 ] [ 0.16645 0.656097 0.888099 ] [ 0.526396 0.630006 0.399353 ] [ 0.451731 0.085131 0.116821 ] [ 0.595074 0.378846 0.560035 ] [ 0.548269 0.085131 0.383179 ] [ 0.11762 0.498776 0.606543 ] [ 0.473604 0.630006 0.100647 ] [ 0.257675 0.3925 0.89894 ] [ 0.669632 0.190078 0.5654 ] [ 0.712772 0.782462 0.624714 ] [ 0.627892 0.333072 0.384747 ] [ 0.550286 0.33386 0.120605 ] [ 0.527603 0.816881 0.052481 ] [ 0.16645 0.343903 0.388099 ] [ 0.595074 0.621154 0.060035 ] [ 0.11762 0.501224 0.106543 ] [ 0.257675 0.6075 0.39894 ] [ 0.327233 0.407172 0.559741 ] [ 0.669632 0.809922 0.0654 ] [ 0.712772 0.217538 0.124714 ] [ 0.327233 0.592828 0.059741 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Te" "Te" "Te" "Te" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 18.30833419 "source-unit" "angstrom" } "b" { "source-value" 11.27406004 "source-unit" "angstrom" } "c" { "source-value" 12.45331393 "source-unit" "angstrom" } "beta" { "source-value" 118.77611291 "source-unit" "degree" } }