{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.236877 0.75 ] [ 0.75 0.263123 0.25 ] [ 0.771232 0.25 0.5 ] [ 0.228768 0.75 0.5 ] [ 0.25 0.736877 0.75 ] [ 0.271232 0.75 0 ] [ 0.25 0.763123 0.25 ] [ 0.728768 0.25 0 ] [ 0.171992 0.130688 0.822878 ] [ 0.790215 0.932251 0.637393 ] [ 0.425196 0.362823 0.803925 ] [ 0.709785 0.567749 0.137393 ] [ 0.802017 0.083617 0.36188 ] [ 0.209785 0.067749 0.362607 ] [ 0.911979 0.753909 0.882397 ] [ 0.411979 0.246091 0.382397 ] [ 0.588021 0.746091 0.382397 ] [ 0.411979 0.253909 0.617603 ] [ 0.709785 0.932251 0.862607 ] [ 0.658589 0.116339 0.373112 ] [ 0.425196 0.137177 0.196075 ] [ 0.922346 0.884108 0.562522 ] [ 0.140458 0.375392 0.04507 ] [ 0.328008 0.130688 0.677122 ] [ 0.328008 0.369312 0.322878 ] [ 0.171992 0.369312 0.177122 ] [ 0.422346 0.384108 0.937478 ] [ 0.197983 0.583617 0.36188 ] [ 0.841411 0.383661 0.873112 ] [ 0.158589 0.616339 0.126888 ] [ 0.574804 0.637177 0.196075 ] [ 0.302017 0.916383 0.86188 ] [ 0.828008 0.869312 0.177122 ] [ 0.640458 0.624608 0.54507 ] [ 0.697983 0.083617 0.13812 ] [ 0.859542 0.875392 0.04507 ] [ 0.925196 0.862823 0.696075 ] [ 0.209785 0.432251 0.637393 ] [ 0.671992 0.869312 0.322878 ] [ 0.588021 0.753909 0.617603 ] [ 0.341411 0.616339 0.373112 ] [ 0.077654 0.115892 0.437478 ] [ 0.925196 0.637177 0.303925 ] [ 0.290215 0.432251 0.862607 ] [ 0.359542 0.375392 0.45493 ] [ 0.341411 0.883661 0.626888 ] [ 0.077654 0.384108 0.562522 ] [ 0.422346 0.115892 0.062522 ] [ 0.577654 0.884108 0.937478 ] [ 0.922346 0.615892 0.437478 ] [ 0.140458 0.124608 0.95493 ] [ 0.790215 0.567749 0.362607 ] [ 0.088021 0.253909 0.882397 ] [ 0.290215 0.067749 0.137393 ] [ 0.577654 0.615892 0.062522 ] [ 0.197983 0.916383 0.63812 ] [ 0.158589 0.883661 0.873112 ] [ 0.697983 0.416383 0.86188 ] [ 0.074804 0.137177 0.303925 ] [ 0.074804 0.362823 0.696075 ] [ 0.574804 0.862823 0.803925 ] [ 0.302017 0.583617 0.13812 ] [ 0.841411 0.116339 0.126888 ] [ 0.658589 0.383661 0.626888 ] [ 0.828008 0.630688 0.822878 ] [ 0.640458 0.875392 0.45493 ] [ 0.911979 0.746091 0.117603 ] [ 0.671992 0.630688 0.677122 ] [ 0.088021 0.246091 0.117603 ] [ 0.802017 0.416383 0.63812 ] [ 0.359542 0.124608 0.54507 ] [ 0.859542 0.624608 0.95493 ] [ 0.607596 0.920815 0.865135 ] [ 0.605931 0.84442 0.382094 ] [ 0.105931 0.15558 0.882094 ] [ 0.607596 0.579185 0.134865 ] [ 0.107596 0.079185 0.365135 ] [ 0.107596 0.420815 0.634865 ] [ 0.394069 0.34442 0.382094 ] [ 0.105931 0.34442 0.117906 ] [ 0.605931 0.65558 0.617906 ] [ 0.392404 0.079185 0.134865 ] [ 0.894069 0.65558 0.882094 ] [ 0.892404 0.579185 0.365135 ] [ 0.892404 0.920815 0.634865 ] [ 0.392404 0.420815 0.865135 ] [ 0.894069 0.84442 0.117906 ] [ 0.394069 0.15558 0.617906 ] [ 0.038716 0.579282 0.858899 ] [ 0.961284 0.079282 0.858899 ] [ 0.537702 0.432432 0.14905 ] [ 0.961284 0.420718 0.141101 ] [ 0.037702 0.932432 0.35095 ] [ 0.037702 0.567568 0.64905 ] [ 0.962298 0.432432 0.35095 ] [ 0.462298 0.932432 0.14905 ] [ 0.537702 0.067568 0.85095 ] [ 0.038716 0.920718 0.141101 ] [ 0.461284 0.579282 0.641101 ] [ 0.962298 0.067568 0.64905 ] [ 0.538716 0.079282 0.641101 ] [ 0.462298 0.567568 0.85095 ] [ 0.461284 0.920718 0.358899 ] [ 0.538716 0.420718 0.358899 ] [ 0.409867 0.626137 0.748295 ] [ 0.409867 0.873863 0.251705 ] [ 0.090133 0.873863 0.248295 ] [ 0.090133 0.626137 0.751705 ] [ 0.909867 0.373863 0.248295 ] [ 0.590133 0.126137 0.748295 ] [ 0.590133 0.373863 0.251705 ] [ 0.909867 0.126137 0.751705 ] [ 0.129168 0.620513 0.932744 ] [ 0.916991 0.355625 0.431583 ] [ 0.370832 0.620513 0.567256 ] [ 0.083009 0.855625 0.431583 ] [ 0.487862 0.05189 0.359159 ] [ 0.987862 0.55189 0.140841 ] [ 0.400849 0.449536 0.152005 ] [ 0.370832 0.879487 0.432744 ] [ 0.099151 0.449536 0.347995 ] [ 0.757027 0.152357 0.132571 ] [ 0.757027 0.347643 0.867429 ] [ 0.629168 0.120513 0.567256 ] [ 0.257027 0.652357 0.367429 ] [ 0.242973 0.652357 0.132571 ] [ 0.400849 0.050464 0.847995 ] [ 0.583009 0.144375 0.931583 ] [ 0.099151 0.050464 0.652005 ] [ 0.242973 0.847643 0.867429 ] [ 0.870832 0.120513 0.932744 ] [ 0.583009 0.355625 0.068417 ] [ 0.742973 0.152357 0.367429 ] [ 0.416991 0.644375 0.931583 ] [ 0.987862 0.94811 0.859159 ] [ 0.512138 0.94811 0.640841 ] [ 0.083009 0.644375 0.568417 ] [ 0.512138 0.55189 0.359159 ] [ 0.599151 0.550464 0.847995 ] [ 0.012138 0.05189 0.140841 ] [ 0.129168 0.879487 0.067256 ] [ 0.870832 0.379487 0.067256 ] [ 0.416991 0.855625 0.068417 ] [ 0.900849 0.949536 0.347995 ] [ 0.599151 0.949536 0.152005 ] [ 0.629168 0.379487 0.432744 ] [ 0.916991 0.144375 0.568417 ] [ 0.012138 0.44811 0.859159 ] [ 0.257027 0.847643 0.632571 ] [ 0.900849 0.550464 0.652005 ] [ 0.742973 0.347643 0.632571 ] [ 0.487862 0.44811 0.640841 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "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" "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" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "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" 10.65612296 "source-unit" "angstrom" } "b" { "source-value" 10.98719973 "source-unit" "angstrom" } "c" { "source-value" 13.40159462 "source-unit" "angstrom" } }