{ "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" [ [ 0.008821 0.991139 0.992602 ] [ 0.005434 0.006411 0.200171 ] [ 0.979224 0.959883 0.407643 ] [ 0.053472 0.000216 0.60147 ] [ 0.023309 0.971869 0.798181 ] [ 0.504034 0.497628 0.102078 ] [ 0.474529 0.52008 0.496832 ] [ 0.514807 0.509351 0.291301 ] [ 0.48071 0.504428 0.695951 ] [ 0.474956 0.523916 0.914158 ] [ 0.189116 0.804997 0.497586 ] [ 0.196263 0.815491 0.701919 ] [ 0.190143 0.807058 0.898627 ] [ 0.298642 0.301547 0.005222 ] [ 0.303827 0.300362 0.202169 ] [ 0.31359 0.309801 0.589397 ] [ 0.699049 0.702208 0.0052 ] [ 0.709172 0.705354 0.199735 ] [ 0.678204 0.680672 0.395408 ] [ 0.196589 0.809115 0.1029 ] [ 0.188955 0.803429 0.300793 ] [ 0.285599 0.289485 0.393824 ] [ 0.298524 0.306363 0.808347 ] [ 0.710405 0.716152 0.592108 ] [ 0.691178 0.694531 0.806621 ] [ 0.811683 0.193962 0.102122 ] [ 0.800359 0.196643 0.497008 ] [ 0.806486 0.187572 0.301629 ] [ 0.799966 0.196367 0.896817 ] [ 0.812953 0.193968 0.702178 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "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" 4.7364774 "source-unit" "angstrom" } "b" { "source-value" 4.7378577 "source-unit" "angstrom" } "c" { "source-value" 15.65390767 "source-unit" "angstrom" } "alpha" { "source-value" 90.10669308 "source-unit" "degree" } "beta" { "source-value" 90.3026923 "source-unit" "degree" } "gamma" { "source-value" 92.77081687 "source-unit" "degree" } }