{ "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" [ [ 0.832558 0.992819 0.651752 ] [ 0.832558 0.007181 0.151752 ] [ 0.167442 0.007181 0.348248 ] [ 0.167442 0.992819 0.848248 ] [ 0.92445 0.271054 0.840736 ] [ 0.92445 0.728946 0.340736 ] [ 0.07555 0.728946 0.159264 ] [ 0.07555 0.271054 0.659264 ] [ 0.332558 0.492819 0.651752 ] [ 0.332558 0.507181 0.151752 ] [ 0.667442 0.507181 0.348248 ] [ 0.667442 0.492819 0.848248 ] [ 0.42445 0.771054 0.840736 ] [ 0.42445 0.228946 0.340736 ] [ 0.57555 0.228946 0.159264 ] [ 0.57555 0.771054 0.659264 ] [ 0 0.882494 0.75 ] [ 0 0.117506 0.25 ] [ 0.831174 0.367788 0.411769 ] [ 0.831174 0.632212 0.911769 ] [ 0.168826 0.632212 0.588231 ] [ 0.168826 0.367788 0.088231 ] [ 0.5 0.382494 0.75 ] [ 0.5 0.617506 0.25 ] [ 0.331174 0.867788 0.411769 ] [ 0.331174 0.132212 0.911769 ] [ 0.668826 0.132212 0.588231 ] [ 0.668826 0.867788 0.088231 ] [ 0 0.497568 0.75 ] [ 0 0.502432 0.25 ] [ 0.799779 0.791112 0.388014 ] [ 0.799779 0.208888 0.888014 ] [ 0.200221 0.208888 0.611986 ] [ 0.200221 0.791112 0.111986 ] [ 0.5 0.997568 0.75 ] [ 0.5 0.002432 0.25 ] [ 0.299779 0.291112 0.388014 ] [ 0.299779 0.708888 0.888014 ] [ 0.700221 0.708888 0.611986 ] [ 0.700221 0.291112 0.111986 ] [ 0.93558 0.012291 0.758156 ] [ 0.93558 0.987709 0.258156 ] [ 0.06442 0.987709 0.241844 ] [ 0.06442 0.012291 0.741844 ] [ 0.979462 0.761143 0.57675 ] [ 0.979462 0.238857 0.07675 ] [ 0.020538 0.238857 0.42325 ] [ 0.020538 0.761143 0.92325 ] [ 0.76187 0.463845 0.42852 ] [ 0.76187 0.536155 0.92852 ] [ 0.23813 0.536155 0.57148 ] [ 0.23813 0.463845 0.07148 ] [ 0.887755 0.510693 0.397689 ] [ 0.887755 0.489307 0.897689 ] [ 0.112245 0.489307 0.602311 ] [ 0.112245 0.510693 0.102311 ] [ 0.857742 0.246044 0.594336 ] [ 0.857742 0.753956 0.094336 ] [ 0.142258 0.753956 0.405664 ] [ 0.142258 0.246044 0.905664 ] [ 0.818234 0.235585 0.242251 ] [ 0.818234 0.764415 0.742251 ] [ 0.181766 0.764415 0.757749 ] [ 0.181766 0.235585 0.257749 ] [ 0 0.361747 0.75 ] [ 0 0.638253 0.25 ] [ 0.839686 0.879854 0.407439 ] [ 0.839686 0.120146 0.907439 ] [ 0.160314 0.120146 0.592561 ] [ 0.160314 0.879854 0.092561 ] [ 0.43558 0.512291 0.758156 ] [ 0.43558 0.487709 0.258156 ] [ 0.56442 0.487709 0.241844 ] [ 0.56442 0.512291 0.741844 ] [ 0.479462 0.261143 0.57675 ] [ 0.479462 0.738857 0.07675 ] [ 0.520538 0.738857 0.42325 ] [ 0.520538 0.261143 0.92325 ] [ 0.26187 0.963845 0.42852 ] [ 0.26187 0.036155 0.92852 ] [ 0.73813 0.036155 0.57148 ] [ 0.73813 0.963845 0.07148 ] [ 0.387755 0.010693 0.397689 ] [ 0.387755 0.989307 0.897689 ] [ 0.612245 0.989307 0.602311 ] [ 0.612245 0.010693 0.102311 ] [ 0.357742 0.746044 0.594336 ] [ 0.357742 0.253956 0.094336 ] [ 0.642258 0.253956 0.405664 ] [ 0.642258 0.746044 0.905664 ] [ 0.318234 0.735585 0.242251 ] [ 0.318234 0.264415 0.742251 ] [ 0.681766 0.264415 0.757749 ] [ 0.681766 0.735585 0.257749 ] [ 0.5 0.861747 0.75 ] [ 0.5 0.138253 0.25 ] [ 0.339686 0.379854 0.407439 ] [ 0.339686 0.620146 0.907439 ] [ 0.660314 0.620146 0.592561 ] [ 0.660314 0.379854 0.092561 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 19.24516952 "source-unit" "angstrom" } "b" { "source-value" 7.21332832 "source-unit" "angstrom" } "c" { "source-value" 7.24541663 "source-unit" "angstrom" } "beta" { "source-value" 102.2666707 "source-unit" "degree" } }