{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2mm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.006806 0.826672 ] [ 0 0.003089 0.5 ] [ 0 0.006806 0.173328 ] [ 0 0.503209 0.665745 ] [ 0 0.480238 0 ] [ 0 0.503209 0.334255 ] [ 0.5 0.506806 0.826672 ] [ 0.5 0.503089 0.5 ] [ 0.5 0.506806 0.173328 ] [ 0.5 0.003209 0.665745 ] [ 0.5 0.980238 0 ] [ 0.5 0.003209 0.334255 ] [ 0 0.194793 0.659476 ] [ 0 0.194793 0.340524 ] [ 0 0.180053 0 ] [ 0.308231 0.997995 0.833412 ] [ 0.309174 0.004368 0.5 ] [ 0.308231 0.997995 0.166588 ] [ 0.691769 0.997995 0.833412 ] [ 0.690826 0.004368 0.5 ] [ 0.691769 0.997995 0.166588 ] [ 0 0.814307 0.66309 ] [ 0 0.814307 0.33691 ] [ 0.5 0.694793 0.659476 ] [ 0.5 0.694793 0.340524 ] [ 0.5 0.680053 0 ] [ 0.808231 0.497995 0.833412 ] [ 0.809174 0.504368 0.5 ] [ 0.808231 0.497995 0.166588 ] [ 0.191769 0.497995 0.833412 ] [ 0.190826 0.504368 0.5 ] [ 0.191769 0.497995 0.166588 ] [ 0.5 0.314307 0.66309 ] [ 0.5 0.314307 0.33691 ] [ 0 0.797674 0 ] [ 0.5 0.297674 0 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.45398905 "source-unit" "angstrom" } "b" { "source-value" 6.61394002 "source-unit" "angstrom" } "c" { "source-value" 8.98599779 "source-unit" "angstrom" } }