{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.334376 0.305086 0.654857 ] [ 0.334376 0.305086 0.845143 ] [ 0.694914 0.029291 0.654857 ] [ 0.694914 0.029291 0.845143 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.029291 0.334376 0.154857 ] [ 0.029291 0.334376 0.345143 ] [ 0.970709 0.665624 0.654857 ] [ 0.970709 0.665624 0.845143 ] [ 0.305086 0.970709 0.154857 ] [ 0.305086 0.970709 0.345143 ] [ 0.665624 0.694914 0.154857 ] [ 0.665624 0.694914 0.345143 ] [ 0.283451 0.243063 0.554913 ] [ 0.283451 0.243063 0.945087 ] [ 0.363898 0.294623 0.75 ] [ 0.665701 0.085897 0.150299 ] [ 0.665701 0.085897 0.349701 ] [ 0.705377 0.069275 0.75 ] [ 0.420197 0.334299 0.150299 ] [ 0.420197 0.334299 0.349701 ] [ 0.756937 0.040388 0.554913 ] [ 0.756937 0.040388 0.945087 ] [ 0 0 0.16376 ] [ 0 0 0.33624 ] [ 0 0 0.66376 ] [ 0 0 0.83624 ] [ 0.666667 0.333333 0.637936 ] [ 0.666667 0.333333 0.862064 ] [ 0.040388 0.283451 0.054913 ] [ 0.040388 0.283451 0.445087 ] [ 0.069275 0.363898 0.25 ] [ 0.085897 0.420197 0.650299 ] [ 0.085897 0.420197 0.849701 ] [ 0.914103 0.579803 0.349701 ] [ 0.914103 0.579803 0.150299 ] [ 0.930725 0.636102 0.75 ] [ 0.959612 0.716549 0.554913 ] [ 0.959612 0.716549 0.945087 ] [ 0.333333 0.666667 0.362064 ] [ 0.333333 0.666667 0.137936 ] [ 0.243063 0.959612 0.054913 ] [ 0.243063 0.959612 0.445087 ] [ 0.579803 0.665701 0.650299 ] [ 0.579803 0.665701 0.849701 ] [ 0.294623 0.930725 0.25 ] [ 0.334299 0.914103 0.650299 ] [ 0.334299 0.914103 0.849701 ] [ 0.636102 0.705377 0.25 ] [ 0.716549 0.756937 0.054913 ] [ 0.716549 0.756937 0.445087 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "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" 6.30091649 "source-unit" "angstrom" } "c" { "source-value" 20.16851685 "source-unit" "angstrom" } }