NCMAT v5
#
# Rutile Titanium oxide (TiO2, tetragonal, SG-136 / P4_2/mnm)
#
# Under usual conditions this phase exists from 873 to 2000K.
#
# Structure converted with ncrystal_onlinedb2ncmat from:
#
#    "Polyhedral thermal expansion in the TiO2 polymorphs: Refinement
#     of the crystal structure of rutile and brookite at high temperature
#     Sample at 25 degrees C"
#    Meagher, E. P. and Lager, G. A. (1979)
#    Crystallography Open Database entry 9004141
#    https://www.crystallography.net/cod/9004141.html
#
# This crystal structure is also compatible with structure obtained from:
#
#   https://www.crystallography.net/cod/1534781.html
#   https://www.materialsproject.org/materials/mp-2657/
#
# The VDOS curves were calculated using Phonopy[1] input files from[2] and
# OCLIMAX[3] software by Kemal Ramic from ESS Spallation Physics group.
#
# References:
#  [1]: "First principles phonon calculations in materials science",
#        Atsushi Togo and Isao Tanaka, Scr. Mater., 108, 1-5 (2015)
#  [2]: Kyoto University database of phonon calculations.
#       Files for TiO2 taken from:
#       http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d002/mp-2657.html
#  [3]: Cheng, Y. Q.; Kolesnikov, A. I.; Ramirez-Cuesta, A. J., "Calculation
#       of the Thermal Neutron Scattering Cross-Section of Solids Using OCLIMAX".
#       Journal of Chemical Theory and Computation 2020, 16 (8), 5212-5217.
#
@CELL
  lengths 4.593 !! 2.959
  angles 90 90 90
@SPACEGROUP
  136
@ATOMPOSITIONS
  Ti 0 0 0
  Ti 1/2 1/2 1/2
  O .3051 .3051 0
  O .6949 .6949 0
  O .8051 .1949 1/2
  O .1949 .8051 1/2
@DYNINFO
  element  O
  fraction 2/3
  type     vdos
  vdos_egrid .00449985 .104996
  vdos_density .00496965 .00710606 .00894016 .00855195 .0168936 .0147529 .01344
    .0186678 .0205234 .0200073 .024135 .0248621 .0275137 .0434092 .041476
    .0248581 .039675 .0305773 .0444134 .0879847 .0755775 .0932501 .103007
    .127246 .199958 .351546 .436841 .447102 .354663 .290382 .318067 .277696
    .263809 .250291 .285643 .312782 .338506 .30814 .41369 .485871 .615157
    .590026 .566394 .478099 .408789 .406325 .321768 .259945 .306352 .333443
    .343387 .289451 .284672 .333129 .419456 .472559 .462503 .423799 .323132
    .290072 .286386 .238776 .223145 .216771 .172237 .161633 .275786 .590949 1
    .761671 .847001 .713978 .436736 .263644 .234759 .239356 .265674 .276591
    .304162 .341644 .363355 .31677 .257184 .235488 .224873 .175795 .156246
    .136787 .0973056 .0592815 .0356324 .0361011 .0408617 .04148 .0376071
    .0277691 .02262 .0207791 .0219758 .0185477 .015284 .0151254 .0240091
    .0541403 .0959941 .122247 .165361 .189688 .214614 .240406 .241161 .249632
    .230637 .20626 .194949 .185012 .175916 .15875 .13933 .132433 .13506 .108842
    .0821863 .0862093 .0888923 .075392 .0753099 .0770468 .0691865 .0653183
    .0546992 .0297662 .00889851 .00126047 7.16305e-05
@DYNINFO
  element  Ti
  fraction 1/3
  type     vdos
  vdos_egrid .00449985 .104996
  vdos_density .103816 .175619 .271298 .511793 .598918 .696623 1 .733834 .798886
    .357423 .27723 .23988 .229557 .260634 .217185 .142049 .163815 .0699076
    .0763491 .182707 .0920653 .106592 .135536 .154355 .159768 .221313 .262056
    .209649 .215315 .156923 .142851 .163406 .171132 .147885 .190523 .228483
    .238849 .178775 .18485 .148887 .165958 .168125 .194585 .179293 .141491
    .140467 .183509 .160196 .195031 .211172 .194567 .147047 .125512 .12413
    .143104 .120907 .0978468 .0834695 .0872168 .116361 .154303 .136036 .12772
    .130214 .11647 .12721 .140784 .127163 .128031 .145662 .129559 .109762
    .110751 .116394 .122027 .116109 .129801 .137332 .153726 .139165 .124135
    .0887258 .0530638 .0331065 .0253885 .0147794 .00843034 .00476589 .00317188
    .00207583 .00144301 .000820966 .00160479 .00421575 .00434075 .00293794
    .00156887 .00129242 .00181564 .00137582 .00122652 .00145314 .00206931
    .00313093 .00650952 .0124758 .016289 .0168628 .0189401 .0225073 .0271531
    .0336877 .0325793 .0279627 .0260337 .0248588 .0219724 .0181297 .0150857
    .0128877 .0123803 .0101481 .00671696 .00604181 .00628039 .00537065 .00553188
    .00610697 .00591019 .00598776 .00546539 .0032494 .00104514 .0001547
    8.96085e-06