{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm" } "basis-atom-coordinates" { "source-value" [ [ 0.041807 0 0.000066 ] [ 0.867789 0 0.750802 ] [ 0.979178 0 0.500542 ] [ 0.082817 0 0.25057 ] [ 0.445907 0.5 0.873922 ] [ 0.425248 0.5 0.625283 ] [ 0.528151 0.5 0.376429 ] [ 0.630834 0.5 0.126284 ] [ 0.705655 0.5 0.798 ] [ 0.877678 0.5 0.04818 ] [ 0.702468 0 0.425428 ] [ 0.606788 0 0.674001 ] [ 0.801265 0 0.174659 ] [ 0.257217 0 0.575048 ] [ 0.355288 0 0.326379 ] [ 0.19566 0.5 0.949588 ] [ 0.779468 0.5 0.548777 ] [ 0.875651 0.5 0.295667 ] [ 0.665568 0 0.919414 ] [ 0.212849 0 0.823383 ] [ 0.402802 0 0.079548 ] [ 0.086398 0.5 0.704904 ] [ 0.180553 0.5 0.452874 ] [ 0.29296 0.5 0.200248 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "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" 4.81381341 "source-unit" "angstrom" } "b" { "source-value" 3.08853016 "source-unit" "angstrom" } "c" { "source-value" 18.9636172 "source-unit" "angstrom" } "beta" { "source-value" 92.63743766 "source-unit" "degree" } }