{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.253621 0.000054 0.149716 ] [ 0.215152 0.979301 0.943228 ] [ 0.270922 0.018735 0.749179 ] [ 0.278289 0.01291 0.555901 ] [ 0.262096 0.981188 0.350526 ] [ 0.784848 0.479301 0.056772 ] [ 0.737904 0.481188 0.649474 ] [ 0.746379 0.500054 0.850284 ] [ 0.721711 0.51291 0.444099 ] [ 0.729078 0.518735 0.250821 ] [ 0.443679 0.8029 0.847526 ] [ 0.458255 0.809422 0.652947 ] [ 0.43649 0.818908 0.452861 ] [ 0.43289 0.816104 0.24733 ] [ 0.556321 0.3029 0.152474 ] [ 0.56711 0.316104 0.75267 ] [ 0.56351 0.318908 0.547139 ] [ 0.541745 0.309422 0.347053 ] [ 0.947121 0.69652 0.154065 ] [ 0.932055 0.670939 0.949543 ] [ 0.936412 0.702048 0.349021 ] [ 0.067945 0.170939 0.050457 ] [ 0.063588 0.202048 0.650979 ] [ 0.052879 0.19652 0.845935 ] [ 0.449635 0.784944 0.046714 ] [ 0.550365 0.284944 0.953286 ] [ 0.952149 0.701294 0.7475 ] [ 0.951006 0.704732 0.548801 ] [ 0.047851 0.201294 0.2525 ] [ 0.048994 0.204732 0.451199 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.66366702 "source-unit" "angstrom" } "b" { "source-value" 4.65767053 "source-unit" "angstrom" } "c" { "source-value" 15.2091137 "source-unit" "angstrom" } "beta" { "source-value" 90.13320597 "source-unit" "degree" } }