{ "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" [ [ 0.092358 0.826387 0.19074 ] [ 0.407642 0.326387 0.30926 ] [ 0.907642 0.173613 0.80926 ] [ 0.592358 0.673613 0.69074 ] [ 0.91163 0.149096 0.184497 ] [ 0.58837 0.649096 0.315503 ] [ 0.08837 0.850904 0.815503 ] [ 0.41163 0.350904 0.684497 ] [ 0.925609 0.449409 0.327905 ] [ 0.574391 0.949409 0.172095 ] [ 0.074391 0.550591 0.672095 ] [ 0.425609 0.050591 0.827905 ] [ 0.268152 0.33137 0.012219 ] [ 0.231848 0.83137 0.487781 ] [ 0.731848 0.66863 0.987781 ] [ 0.768152 0.16863 0.512219 ] [ 0.159634 0.54427 0.282489 ] [ 0.340366 0.04427 0.217511 ] [ 0.840366 0.45573 0.717511 ] [ 0.659634 0.95573 0.782489 ] [ 0.559869 0.347638 0.017617 ] [ 0.940131 0.847638 0.482383 ] [ 0.440131 0.652362 0.982383 ] [ 0.059869 0.152362 0.517617 ] [ 0.799811 0.70629 0.216497 ] [ 0.700189 0.20629 0.283503 ] [ 0.200189 0.29371 0.783503 ] [ 0.299811 0.79371 0.716497 ] [ 0.877703 0.993801 0.168606 ] [ 0.622297 0.493801 0.331394 ] [ 0.122297 0.006199 0.831394 ] [ 0.377703 0.506199 0.668606 ] [ 0.333648 0.674124 0.233432 ] [ 0.166352 0.174124 0.266568 ] [ 0.666352 0.325876 0.766568 ] [ 0.833648 0.825876 0.733432 ] [ 0.090856 0.779619 0.971495 ] [ 0.409144 0.279619 0.528505 ] [ 0.909144 0.220381 0.028505 ] [ 0.590856 0.720381 0.471495 ] [ 0.407027 0.36617 0.074492 ] [ 0.092973 0.86617 0.425508 ] [ 0.592973 0.63383 0.925508 ] [ 0.907027 0.13383 0.574492 ] [ 0.388633 0.953149 0.178929 ] [ 0.111367 0.453149 0.321071 ] [ 0.611367 0.046851 0.821071 ] [ 0.888633 0.546851 0.678929 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.36373389725 "source-unit" "angstrom" } "b" { "source-value" 9.92119999 "source-unit" "angstrom" } "c" { "source-value" 8.83547580535 "source-unit" "angstrom" } "beta" { "source-value" 90.4420678149 "source-unit" "degree" } }