{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.128242 0.294097 0.4953 ] [ 0.371758 0.794097 0.0047 ] [ 0.871758 0.705903 0.5047 ] [ 0.628242 0.205903 0.9953 ] [ 0.298117 0.299313 0.675479 ] [ 0.201883 0.799313 0.824521 ] [ 0.701883 0.700687 0.324521 ] [ 0.798117 0.200687 0.175479 ] [ 0.272072 0.432041 0.163342 ] [ 0.227928 0.932041 0.336658 ] [ 0.727928 0.567959 0.836658 ] [ 0.772072 0.067959 0.663342 ] [ 0.121261 0.574493 0.212345 ] [ 0.378739 0.074493 0.287655 ] [ 0.621261 0.925507 0.712345 ] [ 0.878739 0.425507 0.787655 ] [ 0.267402 0.770363 0.578904 ] [ 0.232598 0.270363 0.921096 ] [ 0.767402 0.729637 0.078904 ] [ 0.732598 0.229637 0.421096 ] [ 0.293192 0.310129 0.561295 ] [ 0.206808 0.810129 0.938705 ] [ 0.706808 0.689871 0.438705 ] [ 0.793192 0.189871 0.061295 ] [ 0.264154 0.50468 0.254857 ] [ 0.235846 0.00468 0.245143 ] [ 0.735846 0.49532 0.745143 ] [ 0.764154 0.99532 0.754857 ] ] } "species" { "source-value" [ "Fe" "Fe" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "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" 6.13903323687 "source-unit" "angstrom" } "b" { "source-value" 7.65288124 "source-unit" "angstrom" } "c" { "source-value" 8.71444325292 "source-unit" "angstrom" } "beta" { "source-value" 109.830100613 "source-unit" "degree" } }