{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.366242 0.367414 0.88689 ] [ 0.998828 0.366242 0.11311 ] [ 0.367414 0.001172 0.11311 ] [ 0.632586 0.998828 0.88689 ] [ 0.001172 0.633758 0.88689 ] [ 0.633758 0.632586 0.11311 ] [ 0 0 0 ] [ 0.032909 0.700748 0.220224 ] [ 0.665494 0.699575 0.446443 ] [ 0.034081 0.334506 0.446443 ] [ 0.299252 0.332161 0.220224 ] [ 0.667839 0.967091 0.220224 ] [ 0.300425 0.965919 0.446443 ] [ 0.666667 0.333333 0.333333 ] [ 0.699575 0.034081 0.553557 ] [ 0.332161 0.032909 0.779776 ] [ 0.700748 0.667839 0.779776 ] [ 0.965919 0.665494 0.553557 ] [ 0.334506 0.300425 0.553557 ] [ 0.967091 0.299252 0.779776 ] [ 0.333333 0.666667 0.666667 ] [ 0.666667 0.333333 0.097045 ] [ 0.217089 0.239885 0.959746 ] [ 0.020176 0.734436 0.137673 ] [ 0.285741 0.020176 0.862327 ] [ 0.239885 0.022796 0.040254 ] [ 0.977204 0.217089 0.040254 ] [ 0.734436 0.714259 0.862327 ] [ 0.333333 0.666667 0.091334 ] [ 0.666667 0.333333 0.908666 ] [ 0.265564 0.285741 0.137673 ] [ 0.022796 0.782911 0.959746 ] [ 0.760115 0.977204 0.959746 ] [ 0.714259 0.979824 0.137673 ] [ 0.979824 0.265564 0.862327 ] [ 0.782911 0.760115 0.040254 ] [ 0.333333 0.666667 0.902955 ] [ 0.333333 0.666667 0.430378 ] [ 0.883755 0.573218 0.29308 ] [ 0.686843 0.067769 0.471006 ] [ 0.952407 0.35351 0.195661 ] [ 0.906552 0.35613 0.373587 ] [ 0.64387 0.550422 0.373587 ] [ 0.401102 0.047593 0.195661 ] [ 0 0 0.424667 ] [ 0.333333 0.666667 0.242 ] [ 0.932231 0.619074 0.471006 ] [ 0.689463 0.116245 0.29308 ] [ 0.426782 0.310537 0.29308 ] [ 0.380926 0.313157 0.471006 ] [ 0.64649 0.598898 0.195661 ] [ 0.449578 0.093448 0.373587 ] [ 0 0 0.236288 ] [ 0 0 0.763712 ] [ 0.550422 0.906552 0.626413 ] [ 0.35351 0.401102 0.804339 ] [ 0.619074 0.686843 0.528994 ] [ 0.573218 0.689463 0.70692 ] [ 0.310537 0.883755 0.70692 ] [ 0.067769 0.380926 0.528994 ] [ 0.666667 0.333333 0.758 ] [ 0 0 0.575333 ] [ 0.598898 0.952407 0.804339 ] [ 0.35613 0.449578 0.626413 ] [ 0.093448 0.64387 0.626413 ] [ 0.047593 0.64649 0.804339 ] [ 0.313157 0.932231 0.528994 ] [ 0.116245 0.426782 0.70692 ] [ 0.666667 0.333333 0.569622 ] ] } "species" { "source-value" [ "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 6.56401167 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }