{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.116931 0.795731 0.05384 ] [ 0.116931 0.204269 0.55384 ] [ 0.883069 0.795731 0.44616 ] [ 0.883069 0.204269 0.94616 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.616931 0.295731 0.05384 ] [ 0.616931 0.704269 0.55384 ] [ 0.383069 0.295731 0.44616 ] [ 0.383069 0.704269 0.94616 ] [ 0.78212 0.217156 0.740263 ] [ 0.21788 0.782844 0.259737 ] [ 0.78212 0.782844 0.240263 ] [ 0.21788 0.217156 0.759737 ] [ 0 0.561147 0.75 ] [ 0 0.438853 0.25 ] [ 0.28212 0.717156 0.740263 ] [ 0.71788 0.282844 0.259737 ] [ 0.28212 0.282844 0.240263 ] [ 0.71788 0.717156 0.759737 ] [ 0.5 0.061147 0.75 ] [ 0.5 0.938853 0.25 ] [ 0.854516 0.066578 0.343677 ] [ 0.854516 0.933422 0.843677 ] [ 0.112983 0.803313 0.844602 ] [ 0.665751 0.004661 0.123155 ] [ 0.665751 0.995339 0.623155 ] [ 0.038519 0.741484 0.347015 ] [ 0.961481 0.741484 0.152985 ] [ 0.112983 0.196687 0.344602 ] [ 0.887017 0.803313 0.655398 ] [ 0.038519 0.258516 0.847015 ] [ 0.961481 0.258516 0.652985 ] [ 0.334249 0.995339 0.876845 ] [ 0.334249 0.004661 0.376845 ] [ 0.887017 0.196687 0.155398 ] [ 0.145484 0.066578 0.156323 ] [ 0.145484 0.933422 0.656323 ] [ 0.354516 0.566578 0.343677 ] [ 0.354516 0.433422 0.843677 ] [ 0.612983 0.303313 0.844602 ] [ 0.165751 0.504661 0.123155 ] [ 0.165751 0.495339 0.623155 ] [ 0.538519 0.241484 0.347015 ] [ 0.461481 0.241484 0.152985 ] [ 0.612983 0.696687 0.344602 ] [ 0.387017 0.303313 0.655398 ] [ 0.538519 0.758516 0.847015 ] [ 0.461481 0.758516 0.652985 ] [ 0.834249 0.495339 0.876845 ] [ 0.834249 0.504661 0.376845 ] [ 0.387017 0.696687 0.155398 ] [ 0.645484 0.566578 0.156323 ] [ 0.645484 0.433422 0.656323 ] [ 0.890457 0.098693 0.243166 ] [ 0.890911 0.117417 0.067312 ] [ 0.839327 0.086 0.842324 ] [ 0.890457 0.901307 0.743166 ] [ 0.890911 0.882583 0.567312 ] [ 0.839327 0.914 0.342324 ] [ 0.775937 0.138713 0.349812 ] [ 0.745731 0.046376 0.659862 ] [ 0.185912 0.716858 0.837104 ] [ 0.088608 0.906555 0.580586 ] [ 0.109543 0.901307 0.756834 ] [ 0.11984 0.803726 0.351137 ] [ 0.745731 0.953624 0.159862 ] [ 0.775937 0.861287 0.849812 ] [ 0.655697 0.151694 0.16005 ] [ 0.661046 0.011124 0.019275 ] [ 0.661046 0.988876 0.519275 ] [ 0.603845 0.085821 0.668927 ] [ 0.185912 0.283142 0.337104 ] [ 0.655697 0.848306 0.66005 ] [ 0.040013 0.715143 0.841241 ] [ 0 0.78758 0.25 ] [ 0.008582 0.797319 0.076389 ] [ 0.991418 0.797319 0.423611 ] [ 0.046676 0.588598 0.34448 ] [ 0.603845 0.914179 0.168927 ] [ 0.959987 0.715143 0.658759 ] [ 0.046676 0.411402 0.84448 ] [ 0.11984 0.196274 0.851137 ] [ 0.911392 0.906555 0.919414 ] [ 0.088608 0.093445 0.080586 ] [ 0.109543 0.098693 0.256834 ] [ 0.88016 0.803726 0.148863 ] [ 0.953324 0.588598 0.15552 ] [ 0.040013 0.284857 0.341241 ] [ 0.396155 0.085821 0.831073 ] [ 0.953324 0.411402 0.65552 ] [ 0.008582 0.202681 0.576389 ] [ 0.991418 0.202681 0.923611 ] [ 0 0.21242 0.75 ] [ 0.959987 0.284857 0.158759 ] [ 0.344303 0.151694 0.33995 ] [ 0.814088 0.716858 0.662896 ] [ 0.396155 0.914179 0.331073 ] [ 0.338954 0.988876 0.980725 ] [ 0.338954 0.011124 0.480725 ] [ 0.344303 0.848306 0.83995 ] [ 0.224063 0.138713 0.150188 ] [ 0.254269 0.046376 0.840138 ] [ 0.88016 0.196274 0.648863 ] [ 0.911392 0.093445 0.419414 ] [ 0.814088 0.283142 0.162896 ] [ 0.254269 0.953624 0.340138 ] [ 0.224063 0.861287 0.650188 ] [ 0.160673 0.086 0.657676 ] [ 0.109089 0.117417 0.432688 ] [ 0.160673 0.914 0.157676 ] [ 0.109089 0.882583 0.932688 ] [ 0.390457 0.598693 0.243166 ] [ 0.390911 0.617417 0.067312 ] [ 0.339327 0.586 0.842324 ] [ 0.390457 0.401307 0.743166 ] [ 0.390911 0.382583 0.567312 ] [ 0.339327 0.414 0.342324 ] [ 0.275937 0.638713 0.349812 ] [ 0.245731 0.546376 0.659862 ] [ 0.685912 0.216858 0.837104 ] [ 0.588608 0.406555 0.580586 ] [ 0.609543 0.401307 0.756834 ] [ 0.61984 0.303726 0.351137 ] [ 0.245731 0.453624 0.159862 ] [ 0.275937 0.361287 0.849812 ] [ 0.155697 0.651694 0.16005 ] [ 0.161046 0.511124 0.019275 ] [ 0.161046 0.488876 0.519275 ] [ 0.103845 0.585821 0.668927 ] [ 0.685912 0.783142 0.337104 ] [ 0.155697 0.348306 0.66005 ] [ 0.540013 0.215143 0.841241 ] [ 0.5 0.28758 0.25 ] [ 0.508582 0.297319 0.076389 ] [ 0.491418 0.297319 0.423611 ] [ 0.546676 0.088598 0.34448 ] [ 0.103845 0.414179 0.168927 ] [ 0.459987 0.215143 0.658759 ] [ 0.546676 0.911402 0.84448 ] [ 0.61984 0.696274 0.851137 ] [ 0.411392 0.406555 0.919414 ] [ 0.588608 0.593445 0.080586 ] [ 0.609543 0.598693 0.256834 ] [ 0.38016 0.303726 0.148863 ] [ 0.453324 0.088598 0.15552 ] [ 0.540013 0.784857 0.341241 ] [ 0.896155 0.585821 0.831073 ] [ 0.453324 0.911402 0.65552 ] [ 0.508582 0.702681 0.576389 ] [ 0.491418 0.702681 0.923611 ] [ 0.5 0.71242 0.75 ] [ 0.459987 0.784857 0.158759 ] [ 0.844303 0.651694 0.33995 ] [ 0.314088 0.216858 0.662896 ] [ 0.896155 0.414179 0.331073 ] [ 0.838954 0.488876 0.980725 ] [ 0.838954 0.511124 0.480725 ] [ 0.844303 0.348306 0.83995 ] [ 0.724063 0.638713 0.150188 ] [ 0.754269 0.546376 0.840138 ] [ 0.38016 0.696274 0.648863 ] [ 0.411392 0.593445 0.419414 ] [ 0.314088 0.783142 0.162896 ] [ 0.754269 0.453624 0.340138 ] [ 0.724063 0.361287 0.650188 ] [ 0.660673 0.586 0.657676 ] [ 0.609089 0.617417 0.432688 ] [ 0.660673 0.414 0.157676 ] [ 0.609089 0.382583 0.932688 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" "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" 17.46073525 "source-unit" "angstrom" } "b" { "source-value" 10.13624226 "source-unit" "angstrom" } "c" { "source-value" 14.36756148 "source-unit" "angstrom" } "beta" { "source-value" 90.70995127 "source-unit" "degree" } }