{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc2e" } "basis-atom-coordinates" { "source-value" [ [ 0.140966 0.143034 0.997499 ] [ 0.858889 0.998625 0.857064 ] [ 0.640966 0.356966 0.997499 ] [ 0.140966 0.856966 0.002501 ] [ 0.858889 0.498625 0.642936 ] [ 0.858889 0.501375 0.357064 ] [ 0.858889 0.001375 0.142936 ] [ 0.640966 0.643034 0.002501 ] [ 0.640966 0.143034 0.497499 ] [ 0.358889 0.998625 0.357064 ] [ 0.140966 0.356966 0.497499 ] [ 0.640966 0.856966 0.502501 ] [ 0.358889 0.498625 0.142936 ] [ 0.358889 0.501375 0.857064 ] [ 0.358889 0.001375 0.642936 ] [ 0.140966 0.643034 0.502501 ] [ 0.250061 0.247251 0.750309 ] [ 0.000327 0.123044 0.375638 ] [ 0.000327 0.623044 0.124362 ] [ 0.250061 0.752749 0.249691 ] [ 0.750061 0.252749 0.750309 ] [ 0.000327 0.376956 0.875638 ] [ 0.000327 0.876956 0.624362 ] [ 0.750061 0.747251 0.249691 ] [ 0.750061 0.247251 0.250309 ] [ 0.500327 0.123044 0.875638 ] [ 0.500327 0.623044 0.624362 ] [ 0.750061 0.752749 0.749691 ] [ 0.250061 0.252749 0.250309 ] [ 0.500327 0.376956 0.375638 ] [ 0.500327 0.876956 0.124362 ] [ 0.250061 0.747251 0.749691 ] [ 0.999265 0.126326 0.624983 ] [ 0.999265 0.373674 0.124983 ] [ 0.999265 0.626326 0.875017 ] [ 0.999265 0.873674 0.375017 ] [ 0.499265 0.126326 0.124983 ] [ 0.499265 0.373674 0.624983 ] [ 0.499265 0.626326 0.375017 ] [ 0.499265 0.873674 0.875017 ] [ 0.32193 0.323862 0.998366 ] [ 0.82193 0.176138 0.998366 ] [ 0.678092 0.497987 0.823831 ] [ 0.32193 0.676138 0.001634 ] [ 0.178092 0.002013 0.823831 ] [ 0.678092 0.502013 0.176169 ] [ 0.82193 0.823862 0.001634 ] [ 0.178092 0.997987 0.176169 ] [ 0.82193 0.323862 0.498366 ] [ 0.32193 0.176138 0.498366 ] [ 0.178092 0.497987 0.323831 ] [ 0.82193 0.676138 0.501634 ] [ 0.678092 0.002013 0.323831 ] [ 0.178092 0.502013 0.676169 ] [ 0.32193 0.823862 0.501634 ] [ 0.678092 0.997987 0.676169 ] [ 0.865276 0.141549 0.713124 ] [ 0.131978 0.216234 0.638977 ] [ 0.386797 0.385392 0.000236 ] [ 0.865276 0.358451 0.213124 ] [ 0.423116 0.138258 0.006058 ] [ 0.858607 0.634891 0.220011 ] [ 0.076468 0.492024 0.138225 ] [ 0.865276 0.641549 0.786876 ] [ 0.858607 0.134891 0.279989 ] [ 0.113479 0.501523 0.385457 ] [ 0.144751 0.716346 0.137685 ] [ 0.131978 0.283766 0.138977 ] [ 0.886797 0.114608 0.000236 ] [ 0.886797 0.885392 0.999764 ] [ 0.644751 0.216346 0.862315 ] [ 0.923116 0.361742 0.006058 ] [ 0.923116 0.638258 0.993942 ] [ 0.858607 0.865109 0.720011 ] [ 0.858607 0.365109 0.779989 ] [ 0.076468 0.007976 0.638225 ] [ 0.113479 0.998477 0.885457 ] [ 0.076468 0.507976 0.861775 ] [ 0.644751 0.783654 0.137685 ] [ 0.386797 0.614608 0.999764 ] [ 0.131978 0.716234 0.861023 ] [ 0.144751 0.283654 0.862315 ] [ 0.423116 0.861742 0.993942 ] [ 0.865276 0.858451 0.286876 ] [ 0.076468 0.992024 0.361775 ] [ 0.113479 0.498477 0.614543 ] [ 0.131978 0.783766 0.361023 ] [ 0.113479 0.001523 0.114543 ] [ 0.365276 0.141549 0.213124 ] [ 0.631978 0.216234 0.138977 ] [ 0.886797 0.385392 0.500236 ] [ 0.365276 0.358451 0.713124 ] [ 0.923116 0.138258 0.506058 ] [ 0.358607 0.634891 0.720011 ] [ 0.576468 0.492024 0.638225 ] [ 0.365276 0.641549 0.286876 ] [ 0.358607 0.134891 0.779989 ] [ 0.613479 0.501523 0.885457 ] [ 0.644751 0.716346 0.637685 ] [ 0.631978 0.283766 0.638977 ] [ 0.386797 0.114608 0.500236 ] [ 0.386797 0.885392 0.499764 ] [ 0.144751 0.216346 0.362315 ] [ 0.423116 0.361742 0.506058 ] [ 0.423116 0.638258 0.493942 ] [ 0.358607 0.865109 0.220011 ] [ 0.358607 0.365109 0.279989 ] [ 0.576468 0.007976 0.138225 ] [ 0.613479 0.998477 0.385457 ] [ 0.576468 0.507976 0.361775 ] [ 0.144751 0.783654 0.637685 ] [ 0.886797 0.614608 0.499764 ] [ 0.631978 0.716234 0.361023 ] [ 0.644751 0.283654 0.362315 ] [ 0.923116 0.861742 0.493942 ] [ 0.365276 0.858451 0.786876 ] [ 0.576468 0.992024 0.861775 ] [ 0.613479 0.498477 0.114543 ] [ 0.631978 0.783766 0.861023 ] [ 0.613479 0.001523 0.614543 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.96295753 "source-unit" "angstrom" } "b" { "source-value" 12.59259827 "source-unit" "angstrom" } "c" { "source-value" 12.60309246 "source-unit" "angstrom" } }