{ "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" [ [ 0.711867 0.961332 0.227385 ] [ 0.288133 0.038668 0.772615 ] [ 0.5 0.5 0 ] [ 0.240571 0.98579 0.240607 ] [ 0.759429 0.01421 0.759393 ] [ 0.301097 0.754767 0.445896 ] [ 0.785938 0.761335 0.931423 ] [ 0.689086 0.707633 0.4214 ] [ 0.157184 0.681196 0.893222 ] [ 0 0.5 0.5 ] [ 0.310914 0.292367 0.5786 ] [ 0.842816 0.318804 0.106778 ] [ 0.698903 0.245233 0.554104 ] [ 0.214062 0.238665 0.068577 ] [ 0.400849 0.90819 0.616671 ] [ 0.90232 0.907687 0.107531 ] [ 0.285215 0.863314 0.022063 ] [ 0.810633 0.886493 0.560267 ] [ 0.726774 0.811857 0.784545 ] [ 0.227837 0.790647 0.28978 ] [ 0.655474 0.709249 0.251139 ] [ 0.119369 0.665443 0.707639 ] [ 0.58765 0.648297 0.911146 ] [ 0.107312 0.627757 0.42857 ] [ 0.463716 0.648187 0.42614 ] [ 0.931472 0.642525 0.896412 ] [ 0.23588 0.546224 0.93409 ] [ 0.78161 0.567931 0.458101 ] [ 0.76412 0.453776 0.06591 ] [ 0.21839 0.432069 0.541899 ] [ 0.536284 0.351813 0.57386 ] [ 0.068528 0.357475 0.103588 ] [ 0.41235 0.351703 0.088854 ] [ 0.892688 0.372243 0.57143 ] [ 0.344526 0.290751 0.748861 ] [ 0.880631 0.334557 0.292361 ] [ 0.273226 0.188143 0.215455 ] [ 0.772163 0.209353 0.71022 ] [ 0.714785 0.136686 0.977937 ] [ 0.189367 0.113507 0.439733 ] [ 0.599151 0.09181 0.383329 ] [ 0.09768 0.092313 0.892469 ] ] } "species" { "source-value" [ "Li" "Li" "Mn" "Mn" "Mn" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 7.08448056 "source-unit" "angstrom" } "b" { "source-value" 8.88929099 "source-unit" "angstrom" } "c" { "source-value" 9.18142409 "source-unit" "angstrom" } "alpha" { "source-value" 110.65880331 "source-unit" "degree" } "beta" { "source-value" 108.9773003 "source-unit" "degree" } "gamma" { "source-value" 98.47588591 "source-unit" "degree" } }