{ "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" [ [ 0.745661 0.115379 0.998481 ] [ 0.254339 0.884621 0.001519 ] [ 0.149847 0.533899 0.799499 ] [ 0 0.5 0 ] [ 0.700811 0.696253 0.895372 ] [ 0.654488 0.278704 0.800491 ] [ 0.541848 0.922729 0.600829 ] [ 0.404074 0.894188 0.799286 ] [ 0.5 0.5 0 ] [ 0.104171 0.087737 0.695071 ] [ 0.058498 0.67541 0.602674 ] [ 0.941502 0.32459 0.397326 ] [ 0.892067 0.890561 0.797605 ] [ 0.593679 0.605739 0.70169 ] [ 0.5 0.5 0.5 ] [ 0.458152 0.077271 0.399171 ] [ 0.345512 0.721296 0.199509 ] [ 0.29919 0.305826 0.599493 ] [ 0.850153 0.466101 0.200501 ] [ 0 0 0.5 ] [ 0.895829 0.912263 0.304929 ] [ 0.70081 0.694174 0.400507 ] [ 0.595926 0.105812 0.200714 ] [ 0.406321 0.394261 0.29831 ] [ 0.299189 0.303747 0.104628 ] [ 0.107933 0.109439 0.202395 ] [ 0.199733 0.196435 0.901297 ] [ 0.801652 0.303782 0.601306 ] [ 0.198348 0.696218 0.398694 ] [ 0.800267 0.803565 0.098703 ] [ 0.706637 0.458031 0.90619 ] [ 0.479944 0.266644 0.003254 ] [ 0.385858 0.149732 0.799195 ] [ 0.095595 0.86141 0.702247 ] [ 0.207552 0.446235 0.910932 ] [ 0.198991 0.957497 0.89166 ] [ 0.026078 0.26744 0.005291 ] [ 0.914651 0.149914 0.800441 ] [ 0.795447 0.545577 0.602201 ] [ 0.870397 0.651079 0.801328 ] [ 0.704754 0.924406 0.89431 ] [ 0.591588 0.847729 0.701252 ] [ 0.602633 0.351774 0.696692 ] [ 0.513037 0.258756 0.504759 ] [ 0.306957 0.545535 0.601127 ] [ 0.429346 0.657439 0.805948 ] [ 0.283968 0.052708 0.600408 ] [ 0.193124 0.943985 0.396396 ] [ 0.089837 0.326429 0.694525 ] [ 0.910163 0.673571 0.305475 ] [ 0.994645 0.247243 0.503182 ] [ 0.005355 0.752757 0.496818 ] [ 0.806876 0.056015 0.603604 ] [ 0.716032 0.947292 0.399592 ] [ 0.570654 0.342561 0.194052 ] [ 0.693043 0.454465 0.398873 ] [ 0.486963 0.741244 0.495241 ] [ 0.397367 0.648226 0.303308 ] [ 0.408412 0.152271 0.298748 ] [ 0.295246 0.075594 0.10569 ] [ 0.129603 0.348921 0.198672 ] [ 0.204553 0.454423 0.397799 ] [ 0.973922 0.73256 0.994709 ] [ 0.085349 0.850086 0.199559 ] [ 0.904405 0.13859 0.297753 ] [ 0.801009 0.042503 0.10834 ] [ 0.792448 0.553765 0.089068 ] [ 0.614142 0.850268 0.200805 ] [ 0.520056 0.733356 0.996746 ] [ 0.293363 0.541969 0.09381 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Sn" "Sn" "Sn" "Sn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.12827612 "source-unit" "angstrom" } "b" { "source-value" 8.61606808 "source-unit" "angstrom" } "c" { "source-value" 16.04085001 "source-unit" "angstrom" } "alpha" { "source-value" 105.18556533 "source-unit" "degree" } "beta" { "source-value" 100.51583773 "source-unit" "degree" } "gamma" { "source-value" 90.43795306 "source-unit" "degree" } }