{ "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" [ [ 0.219291 0.148862 0.488023 ] [ 0.780709 0.851138 0.511977 ] [ 0.219291 0.351138 0.988023 ] [ 0.780709 0.648862 0.011977 ] [ 0.164647 0.913837 0.144734 ] [ 0.649906 0.45701 0.672631 ] [ 0.849905 0.184911 0.775558 ] [ 0.835353 0.413837 0.355266 ] [ 0.150095 0.684911 0.724442 ] [ 0.333212 0.652156 0.254465 ] [ 0.835353 0.086163 0.855266 ] [ 0.350094 0.54299 0.327369 ] [ 0.849905 0.315089 0.275558 ] [ 0.333212 0.847844 0.754465 ] [ 0.350094 0.95701 0.827369 ] [ 0.666788 0.347844 0.745535 ] [ 0.164647 0.586163 0.644734 ] [ 0.150095 0.815089 0.224442 ] [ 0.649906 0.04299 0.172631 ] [ 0.666788 0.152156 0.245535 ] [ 0.303295 0.703569 0.824091 ] [ 0.696705 0.203569 0.675909 ] [ 0.177187 0.838274 0.661606 ] [ 0.303295 0.796431 0.324091 ] [ 0.822813 0.338274 0.838394 ] [ 0.822813 0.161726 0.338394 ] [ 0.177187 0.661726 0.161606 ] [ 0.696705 0.296431 0.175909 ] [ 0.993515 0.321206 0.224304 ] [ 0.006485 0.821206 0.275696 ] [ 0.993515 0.178794 0.724304 ] [ 0.006485 0.678794 0.775696 ] [ 0.541038 0.335481 0.820563 ] [ 0.458962 0.835481 0.679437 ] [ 0.541038 0.164519 0.320563 ] [ 0.458962 0.664519 0.179437 ] [ 0.402628 0.880633 0.308951 ] [ 0.738287 0.230638 0.578901 ] [ 0.597372 0.380633 0.191049 ] [ 0.597372 0.119367 0.691049 ] [ 0.261713 0.769362 0.421099 ] [ 0.402628 0.619367 0.808951 ] [ 0.738287 0.269362 0.078901 ] [ 0.261713 0.730638 0.921099 ] [ 0.81535 0.93869 0.404443 ] [ 0.953663 0.812302 0.533643 ] [ 0.756453 0.471385 0.622937 ] [ 0.457864 0.937193 0.897064 ] [ 0.368559 0.055561 0.775569 ] [ 0.274638 0.607379 0.599285 ] [ 0.182141 0.024659 0.40847 ] [ 0.046337 0.312302 0.966357 ] [ 0.386869 0.392498 0.010383 ] [ 0.247882 0.229567 0.070677 ] [ 0.823533 0.518915 0.308723 ] [ 0.046337 0.187698 0.466357 ] [ 0.940779 0.084129 0.928445 ] [ 0.613131 0.607502 0.989617 ] [ 0.176467 0.018915 0.191277 ] [ 0.542136 0.062807 0.102936 ] [ 0.823533 0.981085 0.808723 ] [ 0.725362 0.392621 0.400715 ] [ 0.176467 0.481085 0.691277 ] [ 0.243547 0.528615 0.377063 ] [ 0.059221 0.915871 0.071555 ] [ 0.92763 0.407012 0.783853 ] [ 0.752118 0.729567 0.429323 ] [ 0.07237 0.907012 0.716147 ] [ 0.751105 0.765483 0.618396 ] [ 0.243547 0.971385 0.877063 ] [ 0.631441 0.555561 0.724431 ] [ 0.18465 0.43869 0.095557 ] [ 0.725362 0.107379 0.900715 ] [ 0.07237 0.592988 0.216147 ] [ 0.386869 0.107502 0.510383 ] [ 0.542136 0.437193 0.602936 ] [ 0.182141 0.475341 0.90847 ] [ 0.457864 0.562807 0.397064 ] [ 0.92763 0.092988 0.283853 ] [ 0.247882 0.270433 0.570677 ] [ 0.631441 0.944439 0.224431 ] [ 0.752118 0.770433 0.929323 ] [ 0.248895 0.234517 0.381604 ] [ 0.248895 0.265483 0.881604 ] [ 0.81535 0.56131 0.904443 ] [ 0.817859 0.524659 0.09153 ] [ 0.940779 0.415871 0.428445 ] [ 0.751105 0.734517 0.118396 ] [ 0.953663 0.687698 0.033643 ] [ 0.059221 0.584129 0.571555 ] [ 0.368559 0.444439 0.275569 ] [ 0.274638 0.892621 0.099285 ] [ 0.18465 0.06131 0.595557 ] [ 0.613131 0.892498 0.489617 ] [ 0.817859 0.975341 0.59153 ] [ 0.756453 0.028615 0.122937 ] ] } "species" { "source-value" [ "As" "As" "As" "As" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 10.2000826843 "source-unit" "angstrom" } "b" { "source-value" 11.38334924 "source-unit" "angstrom" } "c" { "source-value" 13.1792876854 "source-unit" "angstrom" } "beta" { "source-value" 97.5875491753 "source-unit" "degree" } }