NCMAT v4
#
# Titanium (hcp)
#
# Crystal structure was converted from the cif file of the entry 0011195 in the AMCSD.
# Additional reference: Wyckoff R W G, Crystal Structures, vol. 1, p. 7-83, 1963.
#                       https://www.crystallography.net/cod/9008517.html
#
# The VDOS curve was extracted by T. Kittelmann using the engauge digitizer
# software from Figure 5 of:
#
#   "Lattice dynamics of hcp Ti",
#   C. Stassis, D. Arch, B. N. Harmon, and N. Wakabayashi
#   Phys. Rev. B 19, 181 - Published 1 January 1979
#   https://doi.org/10.1103/PhysRevB.19.181
#
@CELL
  lengths 2.95 !! 4.686
  angles 90 90 120
@SPACEGROUP
  194
@ATOMPOSITIONS
  Ti 1/3 2/3 1/4
  Ti 2/3 1/3 3/4
@DYNINFO
  element Ti
  fraction 1
  type     vdos
  vdos_egrid 0.0050175619664835 0.036101970246649
  vdos_density .0205479 .0217686 .0229894 .0242101 .0254309 .0266516 .0278724
    .0291313 .0305674 .0320035 .0334396 .0348756 .0364294 .0382764 .0401303
    .041984 .0438378 .0456916 .0475453 .0495012 .0516524 .0538035 .0559547
    .0581058 .0602569 .0626093 .0650432 .067477 .069911 .0723449 .0748473
    .0776246 .0804106 .0831967 .0859829 .0891973 .0924878 .0957784 .0991899
    .102841 .106493 .110145 .113796 .117861 .122268 .126683 .131238 .135828
    .140418 .145007 .150106 .155456 .160808 .166158 .171578 .178197 .184816
    .191434 .19851 .206481 .214452 .223714 .234863 .246013 .260506 .275895
    .296124 .317153 .340298 .366082 .438069 .566511 .591168 .705991 .79974
    .868029 .912258 .918302 .920579 .919685 .911557 .857945 .813472 .773428
    .74075 .713774 .691138 .684773 .693021 .693315 .68574 .678197 .672112
    .667939 .664566 .661866 .659336 .658464 .65812 .659405 .66108 .659656 .65529
    .650654 .645971 .641147 .636313 .63131 .626277 .621244 .616212 .611041
    .605508 .599976 .594443 .589006 .583634 .578261 .572888 .567632 .5625
    .557368 .552236 .547104 .542033 .537001 .531968 .526938 .521924 .516909
    .511878 .511266 .523528 .538967 .555694 .572167 .587855 .604682 .621739
    .638396 .656221 .674044 .693406 .710327 .728364 .746018 .766891 .787192
    .807013 .828851 .850859 .877216 .900817 .919622 .933852 .945381 .955863
    .966246 .978468 .994793 1 .978542 .955983 .929513 .897416 .850268 .785479
    .747923 .72966 .715238 .700326 .697234 .706021 .713665 .722788 .732644
    .742492 .752703 .764745 .777647 .791597 .808489 .824462 .842155 .864227
    .883402 .892003 .871146 .74454 .547644 .439777 .371314 .394825 .436966
    .49559 .586272 .705963 .684129 .65003 .601763 .532556 .511505 .516305
    .526178 .529849 .534023 .54046 .549178 .543307 .537009 .533075 .530016
    .527571 .525836 .524856 .52485 .525696 .527518 .530208 .528829 .520448
    .513292 .506658 .500205 .49459 .489223 .484561 .479929 .475973 .472064
    .468726 .465482 .463206 .461781 .461711 .461936 .4617 .462861 .465116
    .467753 .471329 .47577 .480925 .485617 .490487 .495875 .501997 .509659
    .516966 .516309 .486637 .341108 .117982 .0016864 0