{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.125004 0.333353 0.374947 ] [ 0.999947 0.166643 0.499937 ] [ 0.125004 0.666647 0.374947 ] [ 0.124757 0.16632 0.875316 ] [ 0.500042 0 0.499938 ] [ 0.999947 0.833357 0.499937 ] [ 0.000026 0.333333 0.000067 ] [ 0.124697 0 0.374216 ] [ 0.625798 0 0.87532 ] [ 0.124757 0.83368 0.875316 ] [ 0.000026 0.666667 0.000067 ] [ 0.625004 0.833353 0.374947 ] [ 0.499947 0.666643 0.499937 ] [ 0.625004 0.166647 0.374947 ] [ 0.624757 0.66632 0.875316 ] [ 0.000042 0.5 0.499938 ] [ 0.499947 0.333357 0.499937 ] [ 0.500026 0.833333 0.000067 ] [ 0.624697 0.5 0.374216 ] [ 0.125798 0.5 0.87532 ] [ 0.624757 0.33368 0.875316 ] [ 0.500026 0.166667 0.000067 ] [ 0.813851 0.916886 0.186087 ] [ 0.061415 0.165656 0.186096 ] [ 0.813851 0.083114 0.186087 ] [ 0.310831 0.917472 0.186101 ] [ 0.812616 0.250016 0.18795 ] [ 0.813898 0.917471 0.689169 ] [ 0.562737 0 0.187953 ] [ 0.061415 0.834344 0.186096 ] [ 0.81203 0 0.4372 ] [ 0.813898 0.834327 0.938669 ] [ 0.312517 0.833136 0.436979 ] [ 0.062929 0.333122 0.687495 ] [ 0.310831 0.082528 0.186101 ] [ 0.813898 0.082529 0.689169 ] [ 0.811932 0.249902 0.68749 ] [ 0.312599 0.916976 0.687453 ] [ 0.812616 0.749984 0.18795 ] [ 0.062929 0.666878 0.687495 ] [ 0.813898 0.165673 0.938669 ] [ 0.312517 0.166864 0.436979 ] [ 0.312599 0.083024 0.687453 ] [ 0.811932 0.750098 0.68749 ] [ 0.061369 0 0.689147 ] [ 0.310868 0 0.938686 ] [ 0.313851 0.416886 0.186087 ] [ 0.561415 0.665656 0.186096 ] [ 0.313851 0.583114 0.186087 ] [ 0.810831 0.417472 0.186101 ] [ 0.312616 0.750016 0.18795 ] [ 0.313898 0.417471 0.689169 ] [ 0.062737 0.5 0.187953 ] [ 0.561415 0.334344 0.186096 ] [ 0.31203 0.5 0.4372 ] [ 0.313898 0.334327 0.938669 ] [ 0.812517 0.333136 0.436979 ] [ 0.562929 0.833122 0.687495 ] [ 0.810831 0.582528 0.186101 ] [ 0.313898 0.582529 0.689169 ] [ 0.311932 0.749902 0.68749 ] [ 0.812599 0.416976 0.687453 ] [ 0.312616 0.249984 0.18795 ] [ 0.562929 0.166878 0.687495 ] [ 0.313898 0.665673 0.938669 ] [ 0.812517 0.666864 0.436979 ] [ 0.812599 0.583024 0.687453 ] [ 0.311932 0.250098 0.68749 ] [ 0.561369 0.5 0.689147 ] [ 0.810868 0.5 0.938686 ] [ 0.705582 0.833146 0.068617 ] [ 0.693655 0.924966 0.306347 ] [ 0.193824 0.24178 0.306375 ] [ 0.929756 0.093667 0.070275 ] [ 0.931273 0.242094 0.068684 ] [ 0.931788 0.424755 0.068674 ] [ 0.705582 0.166854 0.068617 ] [ 0.931425 0.166816 0.294482 ] [ 0.693297 0 0.081183 ] [ 0.918917 0.333266 0.306431 ] [ 0.918835 0 0.306724 ] [ 0.693582 0.833269 0.581045 ] [ 0.19389 0.833124 0.081212 ] [ 0.693655 0.075034 0.306347 ] [ 0.193824 0.75822 0.306375 ] [ 0.193618 0.258169 0.806194 ] [ 0.693306 0.908301 0.806049 ] [ 0.193933 0.908313 0.306714 ] [ 0.931334 0.075271 0.568215 ] [ 0.931788 0.575245 0.068674 ] [ 0.931273 0.757906 0.068684 ] [ 0.931338 0.408424 0.568656 ] [ 0.931308 0.258173 0.568722 ] [ 0.929756 0.906333 0.070275 ] [ 0.210771 0 0.070228 ] [ 0.705548 0 0.568257 ] [ 0.206019 0.833351 0.568602 ] [ 0.431751 0 0.294474 ] [ 0.931425 0.833184 0.294482 ] [ 0.92978 0 0.789211 ] [ 0.931354 0.333318 0.793918 ] [ 0.693582 0.166731 0.581045 ] [ 0.19389 0.166876 0.081212 ] [ 0.918829 0.166877 0.806103 ] [ 0.918917 0.666734 0.306431 ] [ 0.693306 0.091699 0.806049 ] [ 0.193618 0.741831 0.806194 ] [ 0.193933 0.091687 0.306714 ] [ 0.193932 0.924815 0.806052 ] [ 0.931338 0.591576 0.568656 ] [ 0.931308 0.741827 0.568722 ] [ 0.931334 0.924729 0.568215 ] [ 0.931354 0.666682 0.793918 ] [ 0.206019 0.166649 0.568602 ] [ 0.193729 0 0.580977 ] [ 0.418984 0 0.806243 ] [ 0.918829 0.833123 0.806103 ] [ 0.193932 0.075185 0.806052 ] [ 0.205582 0.333146 0.068617 ] [ 0.193655 0.424966 0.306347 ] [ 0.693824 0.74178 0.306375 ] [ 0.429756 0.593667 0.070275 ] [ 0.431273 0.742094 0.068684 ] [ 0.431788 0.924755 0.068674 ] [ 0.205582 0.666854 0.068617 ] [ 0.431425 0.666816 0.294482 ] [ 0.193297 0.5 0.081183 ] [ 0.418917 0.833266 0.306431 ] [ 0.418835 0.5 0.306724 ] [ 0.193582 0.333269 0.581045 ] [ 0.69389 0.333124 0.081212 ] [ 0.193655 0.575034 0.306347 ] [ 0.693824 0.25822 0.306375 ] [ 0.693618 0.758169 0.806194 ] [ 0.193306 0.408301 0.806049 ] [ 0.693933 0.408313 0.306714 ] [ 0.431334 0.575271 0.568215 ] [ 0.431788 0.075245 0.068674 ] [ 0.431273 0.257906 0.068684 ] [ 0.431338 0.908424 0.568656 ] [ 0.431308 0.758173 0.568722 ] [ 0.429756 0.406333 0.070275 ] [ 0.710771 0.5 0.070228 ] [ 0.205548 0.5 0.568257 ] [ 0.706019 0.333351 0.568602 ] [ 0.931751 0.5 0.294474 ] [ 0.431425 0.333184 0.294482 ] [ 0.42978 0.5 0.789211 ] [ 0.431354 0.833318 0.793918 ] [ 0.193582 0.666731 0.581045 ] [ 0.69389 0.666876 0.081212 ] [ 0.418829 0.666877 0.806103 ] [ 0.418917 0.166734 0.306431 ] [ 0.193306 0.591699 0.806049 ] [ 0.693618 0.241831 0.806194 ] [ 0.693933 0.591687 0.306714 ] [ 0.693932 0.424815 0.806052 ] [ 0.431338 0.091576 0.568656 ] [ 0.431308 0.241827 0.568722 ] [ 0.431334 0.424729 0.568215 ] [ 0.431354 0.166682 0.793918 ] [ 0.706019 0.666649 0.568602 ] [ 0.693729 0.5 0.580977 ] [ 0.918984 0.5 0.806243 ] [ 0.418829 0.333123 0.806103 ] [ 0.693932 0.575185 0.806052 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" "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" "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" 10.36552794 "source-unit" "angstrom" } "b" { "source-value" 17.9533946 "source-unit" "angstrom" } "c" { "source-value" 10.36539178 "source-unit" "angstrom" } "beta" { "source-value" 109.46374897 "source-unit" "degree" } }