{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.072904 0 0.249076 ] [ 0.927096 0 0.750924 ] [ 0.85657 0.5 0.243412 ] [ 0.14343 0.5 0.756588 ] [ 0.572904 0.5 0.249076 ] [ 0.427096 0.5 0.750924 ] [ 0.35657 0 0.243412 ] [ 0.64343 0 0.756588 ] [ 0 0.5 0 ] [ 0.25 0.75 0.5 ] [ 0.25 0.25 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.75 0.25 0.5 ] [ 0.75 0.75 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.138716 0 0.958368 ] [ 0.861284 0 0.041632 ] [ 0.796892 0.5 0.771899 ] [ 0.203108 0.5 0.228101 ] [ 0.638716 0.5 0.958368 ] [ 0.361284 0.5 0.041632 ] [ 0.296892 0 0.771899 ] [ 0.703108 0 0.228101 ] [ 0.225406 0 0.873847 ] [ 0.774594 0 0.126153 ] [ 0.929442 0.235238 0.088781 ] [ 0.070558 0.235238 0.911219 ] [ 0.070558 0.764762 0.911219 ] [ 0.929442 0.764762 0.088781 ] [ 0.18502 0 0.101715 ] [ 0.81498 0 0.898285 ] [ 0.914215 0.5 0.836002 ] [ 0.085785 0.5 0.163998 ] [ 0.227379 0.738162 0.310355 ] [ 0.772621 0.738162 0.689645 ] [ 0.772621 0.261838 0.689645 ] [ 0.150187 0.5 0.514796 ] [ 0.849813 0.5 0.485204 ] [ 0.857877 0 0.527366 ] [ 0.142123 0 0.472634 ] [ 0.976389 0.759236 0.368837 ] [ 0.023611 0.759236 0.631163 ] [ 0.023611 0.240764 0.631163 ] [ 0.976389 0.240764 0.368837 ] [ 0.227379 0.261838 0.310355 ] [ 0.725406 0.5 0.873847 ] [ 0.274594 0.5 0.126153 ] [ 0.429442 0.735238 0.088781 ] [ 0.570558 0.735238 0.911219 ] [ 0.570558 0.264762 0.911219 ] [ 0.429442 0.264762 0.088781 ] [ 0.68502 0.5 0.101715 ] [ 0.31498 0.5 0.898285 ] [ 0.414215 0 0.836002 ] [ 0.585785 0 0.163998 ] [ 0.727379 0.238162 0.310355 ] [ 0.272621 0.238162 0.689645 ] [ 0.272621 0.761838 0.689645 ] [ 0.650187 0 0.514796 ] [ 0.349813 0 0.485204 ] [ 0.357877 0.5 0.527366 ] [ 0.642123 0.5 0.472634 ] [ 0.476389 0.259236 0.368837 ] [ 0.523611 0.259236 0.631163 ] [ 0.523611 0.740764 0.631163 ] [ 0.476389 0.740764 0.368837 ] [ 0.727379 0.761838 0.310355 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 13.4985791577 "source-unit" "angstrom" } "b" { "source-value" 5.71156107 "source-unit" "angstrom" } "c" { "source-value" 11.1414620828 "source-unit" "angstrom" } "beta" { "source-value" 100.567388304 "source-unit" "degree" } }