{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.843755 0.75 0.535989 ] [ 0.5 0 0 ] [ 0.5 0.5 0 ] [ 0.156245 0.25 0.464011 ] [ 0.735593 0.25 0.190464 ] [ 0.688298 0.75 0.152702 ] [ 0.730363 0.498446 0.651887 ] [ 0.730363 0.001554 0.651887 ] [ 0.269637 0.998446 0.348113 ] [ 0.269637 0.501554 0.348113 ] [ 0.311702 0.25 0.847298 ] [ 0.264407 0.75 0.809536 ] [ 0.185758 0.008021 0.736016 ] [ 0.185758 0.491979 0.736016 ] [ 0.138703 0.75 0.401602 ] [ 0.32135 0.25 0.244837 ] [ 0.67865 0.75 0.755163 ] [ 0.861297 0.25 0.598398 ] [ 0.814242 0.508021 0.263984 ] [ 0.814242 0.991979 0.263984 ] [ 0.751833 0.346141 0.610285 ] [ 0.041608 0.25 0.730175 ] [ 0.099743 0.75 0.56885 ] [ 0.001837 0.50148 0.245481 ] [ 0.001837 0.99852 0.245481 ] [ 0.185649 0.031987 0.564401 ] [ 0.185649 0.468013 0.564401 ] [ 0.291957 0.405608 0.856214 ] [ 0.903349 0.25 0.105277 ] [ 0.958392 0.75 0.269825 ] [ 0.900257 0.25 0.43115 ] [ 0.998163 0.49852 0.754519 ] [ 0.998163 0.00148 0.754519 ] [ 0.814351 0.968013 0.435599 ] [ 0.814351 0.531987 0.435599 ] [ 0.708043 0.905608 0.143786 ] [ 0.708043 0.594392 0.143786 ] [ 0.704957 0.41021 0.190267 ] [ 0.704957 0.08979 0.190267 ] [ 0.096651 0.75 0.894723 ] [ 0.751833 0.153859 0.610285 ] [ 0.746982 0.843065 0.673684 ] [ 0.746982 0.656935 0.673684 ] [ 0.647844 0.75 0.338525 ] [ 0.761741 0.75 0.938493 ] [ 0.461917 0.75 0.023689 ] [ 0.523222 0.25 0.291395 ] [ 0.665921 0.48439 0.823491 ] [ 0.665921 0.01561 0.823491 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.334079 0.98439 0.176509 ] [ 0.334079 0.51561 0.176509 ] [ 0.476778 0.75 0.708605 ] [ 0.538083 0.25 0.976311 ] [ 0.238259 0.25 0.061507 ] [ 0.352156 0.25 0.661475 ] [ 0.253018 0.343065 0.326316 ] [ 0.253018 0.156935 0.326316 ] [ 0.248167 0.846141 0.389715 ] [ 0.248167 0.653859 0.389715 ] [ 0.295043 0.91021 0.809733 ] [ 0.295043 0.58979 0.809733 ] [ 0.291957 0.094392 0.856214 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "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" "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" 7.91329230965 "source-unit" "angstrom" } "b" { "source-value" 12.89570843 "source-unit" "angstrom" } "c" { "source-value" 8.66521750949 "source-unit" "angstrom" } "beta" { "source-value" 107.380876789 "source-unit" "degree" } }