{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.909894 0.87548 0.856545 ] [ 0.590106 0.37548 0.856545 ] [ 0.409894 0.62452 0.143455 ] [ 0.090106 0.12452 0.143455 ] [ 0.090106 0.12452 0.356545 ] [ 0.590106 0.37548 0.643455 ] [ 0.909894 0.87548 0.643455 ] [ 0.409894 0.62452 0.356545 ] [ 0.634116 0.762129 0.655522 ] [ 0.925595 0.232758 0.061729 ] [ 0.134116 0.737871 0.155522 ] [ 0.365884 0.237871 0.155522 ] [ 0.184007 0.990145 0.844014 ] [ 0.252493 0.016406 0.060963 ] [ 0.074405 0.767242 0.938271 ] [ 0.815993 0.009855 0.344014 ] [ 0.315993 0.490145 0.844014 ] [ 0.074405 0.767242 0.561729 ] [ 0.934656 0.228822 0.25 ] [ 0.425595 0.267242 0.938271 ] [ 0.753656 0.979224 0.75 ] [ 0.752493 0.483594 0.560963 ] [ 0.365884 0.237871 0.344478 ] [ 0.246344 0.020776 0.25 ] [ 0.746344 0.479224 0.75 ] [ 0.747507 0.983594 0.560963 ] [ 0.247507 0.516406 0.060963 ] [ 0.434656 0.271178 0.75 ] [ 0.253656 0.520776 0.25 ] [ 0.565344 0.728822 0.25 ] [ 0.865884 0.262129 0.844478 ] [ 0.865884 0.262129 0.655522 ] [ 0.747507 0.983594 0.939037 ] [ 0.252493 0.016406 0.439037 ] [ 0.925595 0.232758 0.438271 ] [ 0.752493 0.483594 0.939037 ] [ 0.815993 0.009855 0.155986 ] [ 0.065344 0.771178 0.75 ] [ 0.425595 0.267242 0.561729 ] [ 0.134116 0.737871 0.344478 ] [ 0.247507 0.516406 0.439037 ] [ 0.574405 0.732758 0.061729 ] [ 0.574405 0.732758 0.438271 ] [ 0.634116 0.762129 0.844478 ] [ 0.184007 0.990145 0.655986 ] [ 0.684007 0.509855 0.344014 ] [ 0.315993 0.490145 0.655986 ] [ 0.684007 0.509855 0.155986 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "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" "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" 6.48817808 "source-unit" "angstrom" } "b" { "source-value" 12.357625 "source-unit" "angstrom" } "c" { "source-value" 18.26761393 "source-unit" "angstrom" } }