{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.990127 0.844594 0.089569 ] [ 0.990127 0.655406 0.589569 ] [ 0.009873 0.155406 0.910431 ] [ 0.009873 0.344594 0.410431 ] [ 0.735847 0.957117 0.897441 ] [ 0.735847 0.542883 0.397441 ] [ 0.264153 0.042883 0.102559 ] [ 0.264153 0.457117 0.602559 ] [ 0.223665 0.769663 0.059166 ] [ 0.223665 0.730337 0.559166 ] [ 0.776335 0.230337 0.940834 ] [ 0.776335 0.269663 0.440834 ] [ 0.009678 0.908745 0.897182 ] [ 0.009678 0.591255 0.397182 ] [ 0.990322 0.091255 0.102818 ] [ 0.990322 0.408745 0.602818 ] [ 0.747495 0.981707 0.699302 ] [ 0.747495 0.518293 0.199302 ] [ 0.252505 0.018293 0.300698 ] [ 0.252505 0.481707 0.800698 ] [ 0.6403 0.157015 0.729834 ] [ 0.6403 0.342985 0.229834 ] [ 0.3597 0.842985 0.270166 ] [ 0.3597 0.657015 0.770166 ] [ 0.760445 0.886964 0.04819 ] [ 0.760445 0.613036 0.54819 ] [ 0.239555 0.113036 0.95181 ] [ 0.239555 0.386964 0.45181 ] [ 0.658763 0.82287 0.220258 ] [ 0.658763 0.67713 0.720258 ] [ 0.341237 0.17713 0.779742 ] [ 0.341237 0.32287 0.279742 ] [ 0.800253 0.79348 0.237268 ] [ 0.800253 0.70652 0.737268 ] [ 0.199747 0.20652 0.762732 ] [ 0.199747 0.29348 0.262732 ] [ 0.731211 0.845174 0.216855 ] [ 0.731211 0.654826 0.716855 ] [ 0.268789 0.154826 0.783145 ] [ 0.268789 0.345174 0.283145 ] [ 0.014791 0.799317 0.22206 ] [ 0.014791 0.700683 0.72206 ] [ 0.985209 0.200683 0.77794 ] [ 0.985209 0.299317 0.27794 ] [ 0.907438 0.706565 0.014368 ] [ 0.907438 0.793435 0.514368 ] [ 0.092562 0.293435 0.985632 ] [ 0.092562 0.206565 0.485632 ] [ 0.556563 0.00003 0.876826 ] [ 0.556563 0.49997 0.376826 ] [ 0.443437 0.99997 0.123174 ] [ 0.443437 0.50003 0.623174 ] [ 0.641113 0.824414 0.813102 ] [ 0.641113 0.675586 0.313102 ] [ 0.358887 0.175586 0.186898 ] [ 0.358887 0.324414 0.686898 ] [ 0.32427 0.758616 0.995405 ] [ 0.32427 0.741384 0.495405 ] [ 0.67573 0.241384 0.004595 ] [ 0.67573 0.258616 0.504595 ] [ 0.217008 0.619088 0.083912 ] [ 0.217008 0.880912 0.583912 ] [ 0.782992 0.380912 0.916088 ] [ 0.782992 0.119088 0.416088 ] [ 0.109743 0.917193 0.831909 ] [ 0.109743 0.582807 0.331909 ] [ 0.890257 0.082807 0.168091 ] [ 0.890257 0.417193 0.668091 ] [ 0.824031 0.98288 0.617527 ] [ 0.824031 0.51712 0.117527 ] [ 0.175969 0.01712 0.382473 ] [ 0.175969 0.48288 0.882473 ] [ 0.558523 0.907558 0.588444 ] [ 0.558523 0.592442 0.088444 ] [ 0.441477 0.092442 0.411556 ] [ 0.441477 0.407558 0.911556 ] [ 0.622891 0.298935 0.670329 ] [ 0.622891 0.201065 0.170329 ] [ 0.377109 0.701065 0.329671 ] [ 0.377109 0.798935 0.829671 ] [ 0.429006 0.113414 0.617825 ] [ 0.429006 0.386586 0.117825 ] [ 0.570994 0.886586 0.382175 ] [ 0.570994 0.613414 0.882175 ] [ 0.646619 0.871302 0.094146 ] [ 0.646619 0.628698 0.594146 ] [ 0.353381 0.128698 0.905854 ] [ 0.353381 0.371302 0.405854 ] [ 0.809423 0.938466 0.291465 ] [ 0.809423 0.561534 0.791465 ] [ 0.190577 0.061534 0.708535 ] [ 0.190577 0.438466 0.208535 ] [ 0.808725 0.895719 0.025566 ] [ 0.808725 0.604281 0.525566 ] [ 0.191275 0.104281 0.974434 ] [ 0.191275 0.395719 0.474434 ] [ 0.383768 0.810961 0.179053 ] [ 0.383768 0.689039 0.679053 ] [ 0.616232 0.189039 0.820947 ] [ 0.616232 0.310961 0.320947 ] [ 0.051143 0.782548 0.938453 ] [ 0.051143 0.717452 0.438453 ] [ 0.948857 0.217452 0.061547 ] [ 0.948857 0.282548 0.561547 ] [ 0.839845 0.876431 0.778427 ] [ 0.839845 0.623569 0.278427 ] [ 0.160155 0.123569 0.221573 ] [ 0.160155 0.376431 0.721573 ] [ 0.7046 0.108596 0.668596 ] [ 0.7046 0.391404 0.168596 ] [ 0.2954 0.891404 0.331404 ] [ 0.2954 0.608596 0.831404 ] [ 0.920554 0.909145 0.961223 ] [ 0.920554 0.590855 0.461223 ] [ 0.079446 0.090855 0.038777 ] [ 0.079446 0.409145 0.538777 ] [ 0.166515 0.809008 0.138789 ] [ 0.166515 0.690992 0.638789 ] [ 0.833485 0.190992 0.861211 ] [ 0.833485 0.309008 0.361211 ] [ 0.824248 0.070577 0.971195 ] [ 0.824248 0.429423 0.471195 ] [ 0.175752 0.929423 0.028805 ] [ 0.175752 0.570577 0.528805 ] [ 0.061316 0.966181 0.150318 ] [ 0.061316 0.533819 0.650318 ] [ 0.938684 0.033819 0.849682 ] [ 0.938684 0.466181 0.349682 ] [ 0.69207 0.018433 0.781031 ] [ 0.69207 0.481567 0.281031 ] [ 0.30793 0.981567 0.218969 ] [ 0.30793 0.518433 0.718969 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 13.77816534 "source-unit" "angstrom" } "b" { "source-value" 14.98061535 "source-unit" "angstrom" } "c" { "source-value" 18.40544418 "source-unit" "angstrom" } "beta" { "source-value" 129.9957761 "source-unit" "degree" } }