{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0 ] [ 0.5 0 0.5 ] [ 0.5 0.255823 0.613707 ] [ 0 0.998692 0.275432 ] [ 0 0.001308 0.724568 ] [ 0 0.501308 0.775432 ] [ 0.5 0.244177 0.113707 ] [ 0 0.498692 0.224568 ] [ 0 0.5 0.5 ] [ 0.5 0.744177 0.386293 ] [ 0.5 0.755823 0.886293 ] [ 0 0 0 ] [ 0.5 0.266236 0.362021 ] [ 0.5 0.233764 0.862021 ] [ 0.5 0.766236 0.137979 ] [ 0.5 0.733764 0.637979 ] [ 0.5 0.340633 0.457991 ] [ 0.5 0.622909 0.138848 ] [ 0 0.887664 0.859441 ] [ 0 0.881937 0.417325 ] [ 0.5 0.661452 0.734549 ] [ 0.5 0.377091 0.861152 ] [ 0 0.618063 0.917325 ] [ 0 0.387664 0.640559 ] [ 0 0.112336 0.140559 ] [ 0 0.381937 0.082675 ] [ 0 0.118063 0.582675 ] [ 0.5 0.161452 0.765451 ] [ 0.5 0.659367 0.542009 ] [ 0.5 0.338548 0.265451 ] [ 0.5 0.840633 0.042009 ] [ 0.5 0.159367 0.957991 ] [ 0 0.612336 0.359441 ] [ 0.5 0.877091 0.638848 ] [ 0.5 0.838548 0.234549 ] [ 0.5 0.122909 0.361152 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "B" "B" "B" "B" "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" 3.10414326511 "source-unit" "angstrom" } "b" { "source-value" 9.63928715927 "source-unit" "angstrom" } "c" { "source-value" 12.4952779544 "source-unit" "angstrom" } }