{ "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" [ [ 0.457526 0.711082 0.005937 ] [ 0.52259 0.985743 0.702235 ] [ 0.51471 0.291973 0.298164 ] [ 0.020612 0.610962 0.614485 ] [ 0.022064 0.001131 0.390561 ] [ 0.972358 0.376611 0.00218 ] [ 0.003332 0.330419 0.674463 ] [ 0.02195 0.001066 0.002234 ] [ 0.000224 0.659866 0.32986 ] [ 0.016586 0.187653 0.699125 ] [ 0.99433 0.495603 0.811766 ] [ 0.117597 0.865005 0.852321 ] [ 0.999854 0.30822 0.512208 ] [ 0.003258 0.798511 0.491648 ] [ 0.010372 0.493262 0.306389 ] [ 0.824342 0.120112 0.002799 ] [ 0.988372 0.688408 0.19194 ] [ 0.128852 0.015614 0.151354 ] [ 0.522569 0.615117 0.614048 ] [ 0.523438 0.997015 0.389854 ] [ 0.470063 0.389625 0.01343 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ca" "Ca" "Ca" "B" "B" "B" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.48923552 "source-unit" "angstrom" } "b" { "source-value" 8.9019166 "source-unit" "angstrom" } "c" { "source-value" 9.11970477 "source-unit" "angstrom" } "alpha" { "source-value" 118.87425071 "source-unit" "degree" } "beta" { "source-value" 89.85992061 "source-unit" "degree" } "gamma" { "source-value" 90.74309876 "source-unit" "degree" } }