{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.013978 0.989222 0.000481 ] [ 0.972567 0.032209 0.199028 ] [ 0.054215 0.988875 0.398646 ] [ 0.998349 0.0483 0.600059 ] [ 0.99989 0.041474 0.801375 ] [ 0.54475 0.523914 0.094297 ] [ 0.481872 0.482059 0.500055 ] [ 0.472836 0.475487 0.296707 ] [ 0.502922 0.459728 0.702955 ] [ 0.486352 0.465377 0.907416 ] [ 0.188244 0.185 0.29661 ] [ 0.196773 0.188396 0.49895 ] [ 0.182003 0.202864 0.701027 ] [ 0.187355 0.184357 0.902299 ] [ 0.710346 0.297488 0.001291 ] [ 0.688004 0.324638 0.197957 ] [ 0.68249 0.313739 0.599163 ] [ 0.682711 0.302691 0.80334 ] [ 0.31527 0.691447 0.001589 ] [ 0.31902 0.673321 0.398163 ] [ 0.822672 0.82311 0.10161 ] [ 0.207269 0.209175 0.102318 ] [ 0.702274 0.286905 0.398322 ] [ 0.301529 0.70898 0.199177 ] [ 0.292453 0.701475 0.600867 ] [ 0.291901 0.696032 0.799925 ] [ 0.805563 0.800211 0.498637 ] [ 0.802211 0.799859 0.30057 ] [ 0.80216 0.796053 0.897452 ] [ 0.792022 0.807612 0.699712 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "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" 4.74339852 "source-unit" "angstrom" } "b" { "source-value" 4.74427116 "source-unit" "angstrom" } "c" { "source-value" 15.3882466 "source-unit" "angstrom" } "alpha" { "source-value" 89.98501852 "source-unit" "degree" } "beta" { "source-value" 89.94136558 "source-unit" "degree" } "gamma" { "source-value" 89.28181989 "source-unit" "degree" } }