{ "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" [ [ 0.998938 0.002831 0.998781 ] [ 0.001657 0.003746 0.802381 ] [ 0.950433 0.96659 0.605538 ] [ 0.031246 0.038377 0.394893 ] [ 0.974705 0.020841 0.199182 ] [ 0.467399 0.530444 0.900126 ] [ 0.493702 0.503149 0.499762 ] [ 0.539284 0.474931 0.694297 ] [ 0.51958 0.468114 0.305841 ] [ 0.520289 0.482504 0.10026 ] [ 0.805666 0.181253 0.695982 ] [ 0.809089 0.20428 0.295128 ] [ 0.819233 0.17766 0.099641 ] [ 0.322409 0.326614 0.404463 ] [ 0.687 0.679013 0.595125 ] [ 0.175646 0.824777 0.905179 ] [ 0.777881 0.221126 0.906443 ] [ 0.798944 0.194595 0.505893 ] [ 0.284734 0.308067 0.000388 ] [ 0.308447 0.321407 0.789691 ] [ 0.300486 0.291013 0.595623 ] [ 0.30822 0.297369 0.20514 ] [ 0.692431 0.710679 0.002872 ] [ 0.682766 0.691049 0.792224 ] [ 0.708264 0.704696 0.404319 ] [ 0.705982 0.697142 0.209683 ] [ 0.190206 0.806145 0.505213 ] [ 0.206022 0.779083 0.688944 ] [ 0.199974 0.799108 0.104704 ] [ 0.219362 0.793398 0.292282 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "F" "F" "F" "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" 4.79232525 "source-unit" "angstrom" } "b" { "source-value" 4.79612617 "source-unit" "angstrom" } "c" { "source-value" 15.63097536 "source-unit" "angstrom" } "alpha" { "source-value" 89.50352498 "source-unit" "degree" } "beta" { "source-value" 89.97932498 "source-unit" "degree" } "gamma" { "source-value" 88.54820685 "source-unit" "degree" } }