{ "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" [ [ 0.129107 0.625409 0.628706 ] [ 0.096246 0.136526 0.016543 ] [ 0.78362 0.864404 0.80018 ] [ 0.123157 0.628668 0.381503 ] [ 0.763227 0.862834 0.040383 ] [ 0.763227 0.137166 0.540383 ] [ 0.129107 0.374591 0.128706 ] [ 0.876843 0.371332 0.618497 ] [ 0.21638 0.864404 0.69982 ] [ 0.903754 0.863474 0.983457 ] [ 0.123157 0.371332 0.881503 ] [ 0.236773 0.137166 0.959617 ] [ 0.876843 0.628668 0.118497 ] [ 0.870893 0.374591 0.371294 ] [ 0.21638 0.135596 0.19982 ] [ 0.903754 0.136526 0.483457 ] [ 0.096246 0.863474 0.516543 ] [ 0.78362 0.135596 0.30018 ] [ 0.236773 0.862834 0.459617 ] [ 0.870893 0.625409 0.871294 ] [ 0.629107 0.125409 0.628706 ] [ 0.596246 0.636526 0.016543 ] [ 0.28362 0.364404 0.80018 ] [ 0.623157 0.128668 0.381503 ] [ 0.263227 0.362834 0.040383 ] [ 0.263227 0.637166 0.540383 ] [ 0.629107 0.874591 0.128706 ] [ 0.376843 0.871332 0.618497 ] [ 0.71638 0.364404 0.69982 ] [ 0.403754 0.363474 0.983457 ] [ 0.623157 0.871332 0.881503 ] [ 0.736773 0.637166 0.959617 ] [ 0.376843 0.128668 0.118497 ] [ 0.370893 0.874591 0.371294 ] [ 0.71638 0.635596 0.19982 ] [ 0.403754 0.636526 0.483457 ] [ 0.596246 0.363474 0.516543 ] [ 0.28362 0.635596 0.30018 ] [ 0.736773 0.362834 0.459617 ] [ 0.370893 0.125409 0.871294 ] [ 0 0.972743 0.75 ] [ 0 0.027257 0.25 ] [ 0.105094 0.24521 0.547507 ] [ 0.894906 0.24521 0.952493 ] [ 0.894906 0.75479 0.452493 ] [ 0.105094 0.75479 0.047507 ] [ 0.5 0.472743 0.75 ] [ 0.5 0.527257 0.25 ] [ 0.605094 0.74521 0.547507 ] [ 0.394906 0.74521 0.952493 ] [ 0.394906 0.25479 0.452493 ] [ 0.605094 0.25479 0.047507 ] [ 0.834371 0.714203 0.997973 ] [ 0.812736 0.22175 0.4236 ] [ 0.187264 0.22175 0.0764 ] [ 0.187264 0.77825 0.5764 ] [ 0.812736 0.77825 0.9236 ] [ 0.834371 0.285797 0.497973 ] [ 0.165629 0.285797 0.002027 ] [ 0.165629 0.714203 0.502027 ] [ 0.334371 0.214203 0.997973 ] [ 0.312736 0.72175 0.4236 ] [ 0.687264 0.72175 0.0764 ] [ 0.687264 0.27825 0.5764 ] [ 0.312736 0.27825 0.9236 ] [ 0.334371 0.785797 0.497973 ] [ 0.665629 0.785797 0.002027 ] [ 0.665629 0.214203 0.502027 ] [ 0.221704 0.495468 0.897601 ] [ 0.032923 0.744675 0.61349 ] [ 0.03781 0.22533 0.866011 ] [ 0.185125 0.757968 0.27811 ] [ 0.03781 0.77467 0.366011 ] [ 0.032923 0.255325 0.11349 ] [ 0.873244 0.996108 0.838694 ] [ 0.814875 0.757968 0.22189 ] [ 0.967077 0.744675 0.88651 ] [ 0.159934 0.271245 0.289648 ] [ 0.780135 0.487434 0.853403 ] [ 0.778296 0.504532 0.102399 ] [ 0.076263 0.50247 0.489632 ] [ 0.145218 0.996803 0.920926 ] [ 0.081884 0.529286 0.222467 ] [ 0.076263 0.49753 0.989632 ] [ 0.96219 0.22533 0.633989 ] [ 0.219865 0.512566 0.146597 ] [ 0.967077 0.255325 0.38651 ] [ 0.840066 0.271245 0.210352 ] [ 0.126756 0.003892 0.161306 ] [ 0.780135 0.512566 0.353403 ] [ 0.185125 0.242032 0.77811 ] [ 0.159934 0.728755 0.789648 ] [ 0.918116 0.529286 0.277533 ] [ 0.219865 0.487434 0.646597 ] [ 0.873244 0.003892 0.338694 ] [ 0 0 0 ] [ 0.854782 0.003197 0.079074 ] [ 0.923737 0.49753 0.510368 ] [ 0.923737 0.50247 0.010368 ] [ 0.814875 0.242032 0.72189 ] [ 0.081884 0.470714 0.722467 ] [ 0.840066 0.728755 0.710352 ] [ 0.854782 0.996803 0.579074 ] [ 0.221704 0.504532 0.397601 ] [ 0.126756 0.996108 0.661306 ] [ 0.96219 0.77467 0.133989 ] [ 0.778296 0.495468 0.602399 ] [ 0.918116 0.470714 0.777533 ] [ 0.145218 0.003197 0.420926 ] [ 0 0 0.5 ] [ 0.721704 0.995468 0.897601 ] [ 0.532923 0.244675 0.61349 ] [ 0.53781 0.72533 0.866011 ] [ 0.685125 0.257968 0.27811 ] [ 0.53781 0.27467 0.366011 ] [ 0.532923 0.755325 0.11349 ] [ 0.373244 0.496108 0.838694 ] [ 0.314875 0.257968 0.22189 ] [ 0.467077 0.244675 0.88651 ] [ 0.659934 0.771245 0.289648 ] [ 0.280135 0.987434 0.853403 ] [ 0.278296 0.004532 0.102399 ] [ 0.576263 0.00247 0.489632 ] [ 0.645218 0.496803 0.920926 ] [ 0.581884 0.029286 0.222467 ] [ 0.576263 0.99753 0.989632 ] [ 0.46219 0.72533 0.633989 ] [ 0.719865 0.012566 0.146597 ] [ 0.467077 0.755325 0.38651 ] [ 0.340066 0.771245 0.210352 ] [ 0.626756 0.503892 0.161306 ] [ 0.280135 0.012566 0.353403 ] [ 0.685125 0.742032 0.77811 ] [ 0.659934 0.228755 0.789648 ] [ 0.418116 0.029286 0.277533 ] [ 0.719865 0.987434 0.646597 ] [ 0.373244 0.503892 0.338694 ] [ 0.5 0.5 0 ] [ 0.354782 0.503197 0.079074 ] [ 0.423737 0.99753 0.510368 ] [ 0.423737 0.00247 0.010368 ] [ 0.314875 0.742032 0.72189 ] [ 0.581884 0.970714 0.722467 ] [ 0.340066 0.228755 0.710352 ] [ 0.354782 0.496803 0.579074 ] [ 0.721704 0.004532 0.397601 ] [ 0.626756 0.496108 0.661306 ] [ 0.46219 0.27467 0.133989 ] [ 0.278296 0.995468 0.602399 ] [ 0.418116 0.970714 0.777533 ] [ 0.645218 0.503197 0.420926 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "Cs" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 23.5428536917 "source-unit" "angstrom" } "b" { "source-value" 12.64786103 "source-unit" "angstrom" } "c" { "source-value" 15.2803387155 "source-unit" "angstrom" } "beta" { "source-value" 98.1588660111 "source-unit" "degree" } }