{ "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" [ [ 0.801566 0 0.872947 ] [ 0.274661 0 0.304656 ] [ 0.301566 0.5 0.872947 ] [ 0.774661 0.5 0.304656 ] [ 0.081726 0.220574 0.130708 ] [ 0.081726 0.779426 0.130708 ] [ 0.9626 0.333296 0.009296 ] [ 0.9626 0.666704 0.009296 ] [ 0.242293 0.619636 0.287236 ] [ 0.242293 0.380364 0.287236 ] [ 0.758666 0.380593 0.846234 ] [ 0.758666 0.619407 0.846234 ] [ 0.9934 0.84093 0.852778 ] [ 0.9934 0.15907 0.852778 ] [ 0.107874 0.720518 0.852853 ] [ 0.107874 0.279482 0.852853 ] [ 0.77873 0.244917 0.654752 ] [ 0.77873 0.755083 0.654752 ] [ 0.76919 0.283659 0.501393 ] [ 0.76919 0.716341 0.501393 ] [ 0.608467 0.166451 0.659467 ] [ 0.608467 0.833549 0.659467 ] [ 0.975493 0.701065 0.514988 ] [ 0.975493 0.298935 0.514988 ] [ 0.083045 0.833861 0.317756 ] [ 0.083045 0.166139 0.317756 ] [ 0.963339 0.763006 0.330728 ] [ 0.963339 0.236994 0.330728 ] [ 0.581726 0.720574 0.130708 ] [ 0.581726 0.279426 0.130708 ] [ 0.4626 0.833296 0.009296 ] [ 0.4626 0.166704 0.009296 ] [ 0.742293 0.119636 0.287236 ] [ 0.742293 0.880364 0.287236 ] [ 0.258666 0.880593 0.846234 ] [ 0.258666 0.119407 0.846234 ] [ 0.4934 0.34093 0.852778 ] [ 0.4934 0.65907 0.852778 ] [ 0.607874 0.220518 0.852853 ] [ 0.607874 0.779482 0.852853 ] [ 0.27873 0.744917 0.654752 ] [ 0.27873 0.255083 0.654752 ] [ 0.26919 0.783659 0.501393 ] [ 0.26919 0.216341 0.501393 ] [ 0.108467 0.666451 0.659467 ] [ 0.108467 0.333549 0.659467 ] [ 0.475493 0.201065 0.514988 ] [ 0.475493 0.798935 0.514988 ] [ 0.583045 0.333861 0.317756 ] [ 0.583045 0.666139 0.317756 ] [ 0.463339 0.263006 0.330728 ] [ 0.463339 0.736994 0.330728 ] [ 0.095049 0.5 0.14064 ] [ 0.119501 0 0.849537 ] [ 0.115585 0.753498 0.499203 ] [ 0.115585 0.246502 0.499203 ] [ 0.595049 0 0.14064 ] [ 0.619501 0.5 0.849537 ] [ 0.615585 0.253498 0.499203 ] [ 0.615585 0.746502 0.499203 ] [ 0.042658 0.341564 0.088706 ] [ 0.042658 0.658436 0.088706 ] [ 0.200905 0.5 0.244575 ] [ 0.718909 0.5 0.84718 ] [ 0.069161 0.842551 0.849836 ] [ 0.069161 0.157449 0.849836 ] [ 0.730481 0.266964 0.55689 ] [ 0.730481 0.733036 0.55689 ] [ 0.563346 0.221705 0.568579 ] [ 0.563346 0.778295 0.568579 ] [ 0.050406 0.77282 0.370015 ] [ 0.050406 0.22718 0.370015 ] [ 0.542658 0.841564 0.088706 ] [ 0.542658 0.158436 0.088706 ] [ 0.700905 0 0.244575 ] [ 0.218909 0 0.84718 ] [ 0.569161 0.342551 0.849836 ] [ 0.569161 0.657449 0.849836 ] [ 0.230481 0.766964 0.55689 ] [ 0.230481 0.233036 0.55689 ] [ 0.063346 0.721705 0.568579 ] [ 0.063346 0.278295 0.568579 ] [ 0.550406 0.27282 0.370015 ] [ 0.550406 0.72718 0.370015 ] [ 0.670489 0 0.816676 ] [ 0.846937 0.82449 0.844659 ] [ 0.846937 0.17551 0.844659 ] [ 0.142525 0 0.228175 ] [ 0.325881 0.824695 0.38127 ] [ 0.325881 0.175305 0.38127 ] [ 0.170489 0.5 0.816676 ] [ 0.346937 0.32449 0.844659 ] [ 0.346937 0.67551 0.844659 ] [ 0.642525 0.5 0.228175 ] [ 0.825881 0.324695 0.38127 ] [ 0.825881 0.675305 0.38127 ] [ 0.856666 0 0.029263 ] [ 0.313986 0 0.195657 ] [ 0.356666 0.5 0.029263 ] [ 0.813986 0.5 0.195657 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "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" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.34809656 "source-unit" "angstrom" } "b" { "source-value" 7.35501802 "source-unit" "angstrom" } "c" { "source-value" 11.8677871 "source-unit" "angstrom" } "beta" { "source-value" 119.79234096 "source-unit" "degree" } }