{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.014558 0.765408 0.756164 ] [ 0.514558 0.734592 0.756164 ] [ 0.387918 0.738935 0.887222 ] [ 0.752286 0 0.765209 ] [ 0.887918 0.761065 0.887222 ] [ 0.621056 0.743431 0.627284 ] [ 0.986065 0.5 0.493894 ] [ 0.876893 0.5 0.62029 ] [ 0.977575 0 0.503589 ] [ 0.121056 0.756569 0.627284 ] [ 0.882501 0 0.636258 ] [ 0.883541 0.73191 0.366125 ] [ 0.753132 0 0.248965 ] [ 0.884064 0.5 0.124681 ] [ 0.733349 0.5 0.244095 ] [ 0.383541 0.76809 0.366125 ] [ 0.621042 0.5 0.361626 ] [ 0.144547 0.74432 0.120418 ] [ 0.997999 0.5 0.00228 ] [ 0.644547 0.75568 0.120418 ] [ 0.514558 0.265408 0.756164 ] [ 0.014558 0.234592 0.756164 ] [ 0.887918 0.238935 0.887222 ] [ 0.252286 0.5 0.765209 ] [ 0.387918 0.261065 0.887222 ] [ 0.121056 0.243431 0.627284 ] [ 0.486065 0 0.493894 ] [ 0.376893 0 0.62029 ] [ 0.477575 0.5 0.503589 ] [ 0.621056 0.256569 0.627284 ] [ 0.382501 0.5 0.636258 ] [ 0.383541 0.23191 0.366125 ] [ 0.253132 0.5 0.248965 ] [ 0.384064 0 0.124681 ] [ 0.233349 0 0.244095 ] [ 0.883541 0.26809 0.366125 ] [ 0.121042 0 0.361626 ] [ 0.644547 0.24432 0.120418 ] [ 0.497999 0 0.00228 ] [ 0.144547 0.25568 0.120418 ] [ 0.761023 0.747829 0.001403 ] [ 0.261023 0.752171 0.001403 ] [ 0.509696 0.5 0.006965 ] [ 0.755942 0.5 0.75403 ] [ 0.748507 0.247128 0.507846 ] [ 0.748507 0.752872 0.507846 ] [ 0.605436 0 0.86462 ] [ 0.503014 0.754629 0.247449 ] [ 0.628032 0.5 0.881514 ] [ 0.877859 0 0.125888 ] [ 0.003014 0.745371 0.247449 ] [ 0.641173 0 0.384494 ] [ 0.261023 0.247829 0.001403 ] [ 0.761023 0.252171 0.001403 ] [ 0.009696 0 0.006965 ] [ 0.255942 0 0.75403 ] [ 0.248507 0.747128 0.507846 ] [ 0.248507 0.252872 0.507846 ] [ 0.105436 0.5 0.86462 ] [ 0.003014 0.254629 0.247449 ] [ 0.128032 0 0.881514 ] [ 0.377859 0.5 0.125888 ] [ 0.503014 0.245371 0.247449 ] [ 0.141173 0.5 0.384494 ] [ 0.976153 0.5 0.910192 ] [ 0.054891 0.750701 0.854915 ] [ 0.554891 0.749299 0.854915 ] [ 0.911363 0.79496 0.984067 ] [ 0.903518 0 0.731007 ] [ 0.279515 0.736906 0.590426 ] [ 0.504557 0.5 0.916728 ] [ 0.344488 0.814754 0.792025 ] [ 0.411363 0.70504 0.984067 ] [ 0.633192 0.5 0.794718 ] [ 0.760666 0 0.86088 ] [ 0.779515 0.763094 0.590426 ] [ 0.731089 0.330185 0.921464 ] [ 0.844488 0.685246 0.792025 ] [ 0.16706 0.720593 0.71802 ] [ 0.807763 0.5 0.515103 ] [ 0.549495 0.773204 0.33152 ] [ 0.749356 0.5 0.675856 ] [ 0.607939 0.731572 0.51453 ] [ 0.731089 0.669815 0.921464 ] [ 0.66706 0.779407 0.71802 ] [ 0.576036 0 0.788408 ] [ 0.542884 0 0.588713 ] [ 0.525437 0.5 0.594956 ] [ 0.049495 0.726796 0.33152 ] [ 0.464759 0.766461 0.664919 ] [ 0.107939 0.768428 0.51453 ] [ 0.4023 0.738712 0.459743 ] [ 0.975759 0.5 0.225198 ] [ 0.803613 0.777708 0.08331 ] [ 0.995926 0.5 0.40357 ] [ 0.858256 0.752775 0.269627 ] [ 0.9023 0.761288 0.459743 ] [ 0.964759 0.733539 0.664919 ] [ 0.778676 0 0.346222 ] [ 0.799337 0 0.515578 ] [ 0.776647 0.5 0.34264 ] [ 0.726541 0.5 0.15325 ] [ 0.303613 0.722292 0.08331 ] [ 0.643187 0.768061 0.220696 ] [ 0.688971 0.788176 0.423055 ] [ 0.358256 0.747225 0.269627 ] [ 0.117623 0.798728 0.018798 ] [ 0.745066 0 0.156042 ] [ 0.504566 0.5 0.082723 ] [ 0.560722 0.5 0.269632 ] [ 0.188971 0.711824 0.423055 ] [ 0.143187 0.731939 0.220696 ] [ 0.539929 0 0.09406 ] [ 0.94475 0.812727 0.171961 ] [ 0.617623 0.701272 0.018798 ] [ 0.828999 0.5 0.022494 ] [ 0.44475 0.687273 0.171961 ] [ 0.725794 0 0.99016 ] [ 0.476153 0 0.910192 ] [ 0.554891 0.250701 0.854915 ] [ 0.054891 0.249299 0.854915 ] [ 0.411363 0.29496 0.984067 ] [ 0.403518 0.5 0.731007 ] [ 0.779515 0.236906 0.590426 ] [ 0.004557 0 0.916728 ] [ 0.844488 0.314754 0.792025 ] [ 0.911363 0.20504 0.984067 ] [ 0.133192 0 0.794718 ] [ 0.260666 0.5 0.86088 ] [ 0.279515 0.263094 0.590426 ] [ 0.231089 0.830185 0.921464 ] [ 0.344488 0.185246 0.792025 ] [ 0.66706 0.220593 0.71802 ] [ 0.307763 0 0.515103 ] [ 0.049495 0.273204 0.33152 ] [ 0.249356 0 0.675856 ] [ 0.107939 0.231572 0.51453 ] [ 0.231089 0.169815 0.921464 ] [ 0.16706 0.279407 0.71802 ] [ 0.076036 0.5 0.788408 ] [ 0.042884 0.5 0.588713 ] [ 0.025437 0 0.594956 ] [ 0.549495 0.226796 0.33152 ] [ 0.964759 0.266461 0.664919 ] [ 0.607939 0.268428 0.51453 ] [ 0.9023 0.238712 0.459743 ] [ 0.475759 0 0.225198 ] [ 0.303613 0.277708 0.08331 ] [ 0.495926 0 0.40357 ] [ 0.358256 0.252775 0.269627 ] [ 0.4023 0.261288 0.459743 ] [ 0.464759 0.233539 0.664919 ] [ 0.278676 0.5 0.346222 ] [ 0.299337 0.5 0.515578 ] [ 0.276647 0 0.34264 ] [ 0.226541 0 0.15325 ] [ 0.803613 0.222292 0.08331 ] [ 0.143187 0.268061 0.220696 ] [ 0.188971 0.288176 0.423055 ] [ 0.858256 0.247225 0.269627 ] [ 0.617623 0.298728 0.018798 ] [ 0.245066 0.5 0.156042 ] [ 0.004566 0 0.082723 ] [ 0.060722 0 0.269632 ] [ 0.688971 0.211824 0.423055 ] [ 0.643187 0.231939 0.220696 ] [ 0.039929 0.5 0.09406 ] [ 0.44475 0.312727 0.171961 ] [ 0.117623 0.201272 0.018798 ] [ 0.328999 0 0.022494 ] [ 0.94475 0.187273 0.171961 ] [ 0.225794 0.5 0.99016 ] ] } "species" { "source-value" [ "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Dy" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" 12.59555153 "source-unit" "angstrom" } "b" { "source-value" 7.35811554 "source-unit" "angstrom" } "c" { "source-value" 24.26862276 "source-unit" "angstrom" } "beta" { "source-value" 99.29513951 "source-unit" "degree" } }