{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.688083 0.750689 0.932671 ] [ 0.311917 0.249311 0.067329 ] [ 0.708451 0.055203 0.378643 ] [ 0.291549 0.944797 0.621357 ] [ 0.267409 0.97905 0.339235 ] [ 0.732591 0.02095 0.660765 ] [ 0.083961 0.966475 0.230379 ] [ 0.916039 0.033525 0.769621 ] [ 0.082081 0.816164 0.331026 ] [ 0.917919 0.183836 0.668974 ] [ 0.322089 0.761481 0.285774 ] [ 0.677911 0.238519 0.714226 ] [ 0.322561 0.911371 0.184831 ] [ 0.677439 0.088629 0.815169 ] [ 0.945806 0.74598 0.178914 ] [ 0.054194 0.25402 0.821086 ] [ 0.112167 0.60219 0.217907 ] [ 0.887833 0.39781 0.782093 ] [ 0.280748 0.670036 0.115248 ] [ 0.719252 0.329964 0.884752 ] [ 0.115479 0.812668 0.075857 ] [ 0.884521 0.187332 0.924143 ] [ 0.046331 0.588314 0.062559 ] [ 0.953669 0.411686 0.937441 ] [ 0.334025 0.105938 0.426723 ] [ 0.665975 0.894062 0.573277 ] [ 0.001824 0.098644 0.238897 ] [ 0.998176 0.901356 0.761103 ] [ 0.994356 0.814501 0.422677 ] [ 0.005644 0.185499 0.577323 ] [ 0.450524 0.708816 0.336528 ] [ 0.549476 0.291184 0.663472 ] [ 0.454453 0.993439 0.150319 ] [ 0.545547 0.006561 0.849681 ] [ 0.773684 0.738998 0.180141 ] [ 0.226316 0.261002 0.819859 ] [ 0.084686 0.464925 0.249865 ] [ 0.915314 0.535075 0.750135 ] [ 0.404563 0.593231 0.057466 ] [ 0.595437 0.406769 0.942534 ] [ 0.902006 0.139551 0.017901 ] [ 0.097994 0.860449 0.982099 ] [ 0.765094 0.406572 0.190405 ] [ 0.234906 0.593428 0.809595 ] [ 0.646917 0.441442 0.308077 ] [ 0.353083 0.558558 0.691923 ] [ 0.119791 0.552948 0.544859 ] [ 0.880209 0.447052 0.455141 ] [ 0.225418 0.513242 0.419994 ] [ 0.774582 0.486758 0.580006 ] [ 0.339027 0.649158 0.772624 ] [ 0.660973 0.350842 0.227376 ] [ 0.757225 0.474103 0.489644 ] [ 0.242775 0.525897 0.510356 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.03961873 "source-unit" "angstrom" } "b" { "source-value" 7.75185319 "source-unit" "angstrom" } "c" { "source-value" 11.05595445 "source-unit" "angstrom" } "alpha" { "source-value" 106.76819768 "source-unit" "degree" } "beta" { "source-value" 92.24077661 "source-unit" "degree" } "gamma" { "source-value" 95.61931964 "source-unit" "degree" } }