{ "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" [ [ 0.742092 0.902992 0.041225 ] [ 0.742092 0.597008 0.541225 ] [ 0.257908 0.097008 0.958775 ] [ 0.257908 0.402992 0.458775 ] [ 0.933749 0.757409 0.317719 ] [ 0.933749 0.742591 0.817719 ] [ 0.066251 0.242591 0.682281 ] [ 0.066251 0.257409 0.182281 ] [ 0.799898 0.599013 0.009874 ] [ 0.799898 0.900987 0.509874 ] [ 0.200102 0.400987 0.990126 ] [ 0.200102 0.099013 0.490126 ] [ 0.342143 0.729832 0.050877 ] [ 0.342143 0.770168 0.550877 ] [ 0.657857 0.270168 0.949123 ] [ 0.657857 0.229832 0.449123 ] [ 0.918857 0.741014 0.141965 ] [ 0.918857 0.758986 0.641965 ] [ 0.081143 0.258986 0.858035 ] [ 0.081143 0.241014 0.358035 ] [ 0.833754 0.113731 0.057646 ] [ 0.833754 0.386269 0.557646 ] [ 0.166246 0.886269 0.942354 ] [ 0.166246 0.613731 0.442354 ] [ 0.194765 0.910799 0.416263 ] [ 0.194765 0.589201 0.916263 ] [ 0.805235 0.089201 0.583737 ] [ 0.805235 0.410799 0.083737 ] [ 0.187593 0.529492 0.308993 ] [ 0.187593 0.970508 0.808993 ] [ 0.812407 0.470508 0.691007 ] [ 0.812407 0.029492 0.191007 ] [ 0.092166 0.589175 0.230458 ] [ 0.092166 0.910825 0.730458 ] [ 0.907834 0.410825 0.769542 ] [ 0.907834 0.089175 0.269542 ] [ 0.084268 0.478998 0.223532 ] [ 0.084268 0.021002 0.723532 ] [ 0.915732 0.521002 0.776468 ] [ 0.915732 0.978998 0.276468 ] [ 0.477521 0.721898 0.359734 ] [ 0.477521 0.778102 0.859734 ] [ 0.522479 0.278102 0.640266 ] [ 0.522479 0.221898 0.140266 ] [ 0.439347 0.766026 0.279891 ] [ 0.439347 0.733974 0.779891 ] [ 0.560653 0.233974 0.720109 ] [ 0.560653 0.266026 0.220109 ] [ 0.550429 0.589573 0.258361 ] [ 0.550429 0.910427 0.758361 ] [ 0.449571 0.410427 0.741639 ] [ 0.449571 0.089573 0.241639 ] [ 0.443509 0.516943 0.182521 ] [ 0.443509 0.983057 0.682521 ] [ 0.556491 0.483057 0.817479 ] [ 0.556491 0.016943 0.317479 ] [ 0.761869 0.426793 0.272912 ] [ 0.761869 0.073207 0.772912 ] [ 0.238131 0.573207 0.727088 ] [ 0.238131 0.926793 0.227088 ] [ 0.668447 0.472639 0.351121 ] [ 0.668447 0.027361 0.851121 ] [ 0.331553 0.527361 0.648879 ] [ 0.331553 0.972639 0.148879 ] [ 0.465188 0.398485 0.29123 ] [ 0.465188 0.101515 0.79123 ] [ 0.534812 0.601515 0.70877 ] [ 0.534812 0.898485 0.20877 ] [ 0.457914 0.526633 0.242841 ] [ 0.457914 0.973367 0.742841 ] [ 0.542086 0.473367 0.757159 ] [ 0.542086 0.026633 0.257159 ] [ 0.598145 0.45288 0.291858 ] [ 0.598145 0.04712 0.791858 ] [ 0.401855 0.54712 0.708142 ] [ 0.401855 0.95288 0.208142 ] [ 0.185771 0.531885 0.252 ] [ 0.185771 0.968115 0.752 ] [ 0.814229 0.468115 0.748 ] [ 0.814229 0.031885 0.248 ] [ 0.868103 0.839081 0.13598 ] [ 0.868103 0.660919 0.63598 ] [ 0.131897 0.160919 0.86402 ] [ 0.131897 0.339081 0.36402 ] [ 0.755367 0.02232 0.077949 ] [ 0.755367 0.47768 0.577949 ] [ 0.244633 0.97768 0.922051 ] [ 0.244633 0.52232 0.422051 ] [ 0.104647 0.11796 0.043177 ] [ 0.104647 0.38204 0.543177 ] [ 0.895353 0.88204 0.956823 ] [ 0.895353 0.61796 0.456823 ] [ 0.624755 0.14793 0.985591 ] [ 0.624755 0.35207 0.485591 ] [ 0.375245 0.85207 0.014409 ] [ 0.375245 0.64793 0.514409 ] [ 0.887772 0.704477 0.217939 ] [ 0.887772 0.795523 0.717939 ] [ 0.112228 0.295523 0.782061 ] [ 0.112228 0.204477 0.282061 ] [ 0.053995 0.876617 0.3362 ] [ 0.053995 0.623383 0.8362 ] [ 0.946005 0.123383 0.6638 ] [ 0.946005 0.376617 0.1638 ] [ 0.818603 0.173826 0.124647 ] [ 0.818603 0.326174 0.624647 ] [ 0.181397 0.826174 0.875353 ] [ 0.181397 0.673826 0.375353 ] [ 0.093749 0.003511 0.421157 ] [ 0.093749 0.496489 0.921157 ] [ 0.906251 0.996489 0.578843 ] [ 0.906251 0.503511 0.078843 ] [ 0.108672 0.852806 0.478308 ] [ 0.108672 0.647194 0.978308 ] [ 0.891328 0.147194 0.521692 ] [ 0.891328 0.352806 0.021692 ] [ 0.487803 0.904677 0.429255 ] [ 0.487803 0.595323 0.929255 ] [ 0.512197 0.095323 0.570745 ] [ 0.512197 0.404677 0.070745 ] [ 0.712384 0.694754 0.074973 ] [ 0.712384 0.805246 0.574973 ] [ 0.287616 0.305246 0.925027 ] [ 0.287616 0.194754 0.425027 ] [ 0.192567 0.71611 0.135781 ] [ 0.192567 0.78389 0.635781 ] [ 0.807433 0.28389 0.864219 ] [ 0.807433 0.21611 0.364219 ] [ 0.566612 0.755663 0.327849 ] [ 0.566612 0.744337 0.827849 ] [ 0.433388 0.244337 0.672151 ] [ 0.433388 0.255663 0.172151 ] ] } "species" { "source-value" [ "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "P" "P" "P" "P" "P" "P" "P" "P" "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" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "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" 5.34898828 "source-unit" "angstrom" } "b" { "source-value" 15.41399988 "source-unit" "angstrom" } "c" { "source-value" 18.2666451 "source-unit" "angstrom" } "beta" { "source-value" 104.63991537 "source-unit" "degree" } }