{ "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" [ [ 0.327756 0.99962 0.325611 ] [ 0.172244 0.49962 0.174389 ] [ 0.672244 0.00038 0.674389 ] [ 0.827756 0.50038 0.825611 ] [ 0.51453 0.716238 0.492739 ] [ 0.98547 0.216238 0.007261 ] [ 0.48547 0.283762 0.507261 ] [ 0.01453 0.783762 0.992739 ] [ 0.640888 0.09353 0.432883 ] [ 0.859112 0.59353 0.067117 ] [ 0.359112 0.90647 0.567117 ] [ 0.140888 0.40647 0.932883 ] [ 0.0172 0.675531 0.764712 ] [ 0.4828 0.175531 0.735288 ] [ 0.9828 0.324469 0.235288 ] [ 0.5172 0.824469 0.264712 ] [ 0.821535 0.827776 0.569513 ] [ 0.678465 0.327776 0.930487 ] [ 0.178465 0.172224 0.430487 ] [ 0.321535 0.672224 0.069513 ] [ 0.800915 0.381727 0.600227 ] [ 0.699085 0.881727 0.899773 ] [ 0.199085 0.618273 0.399773 ] [ 0.300915 0.118273 0.100227 ] [ 0.699695 0.554032 0.402643 ] [ 0.800305 0.054032 0.097357 ] [ 0.300305 0.445968 0.597357 ] [ 0.199695 0.945968 0.902643 ] [ 0.46726 0.381702 0.270101 ] [ 0.03274 0.881702 0.229899 ] [ 0.53274 0.618298 0.729899 ] [ 0.96726 0.118298 0.770101 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.19386843157 "source-unit" "angstrom" } "b" { "source-value" 11.47779959 "source-unit" "angstrom" } "c" { "source-value" 10.7114793663 "source-unit" "angstrom" } "beta" { "source-value" 105.060744648 "source-unit" "degree" } }