NCMAT v5
#
# Beta-Quartz (beta-SiO2, hexagonal, SG-180 / P6_222)
#
# Under usual conditions this phase exists from 846 to 1943K.
#
# Structure converted with ncrystal_onlinedb2ncmat from:
#
#    "XXIX. Kriterien f"ur hexagonale Raumgruppen und die
#     Kristallstruktur von beta-quarz"
#    Wyckoff, Ralph W. G. (1926)
#    DOI: https://dx.doi.org/10.1524/zkri.1926.63.1.507
#    Crystallography Open Database entry 1011200
#    https://www.crystallography.net/cod/1011200.html
#
# This crystal structure is also compatible with structure obtained from
# https://www.materialsproject.org/materials/mp-6922
#
# 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 SiO2 taken from:
#       http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d006/mp-6922.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 5.013 !! 5.47
  angles 90 90 120
@SPACEGROUP
  180
@ATOMPOSITIONS
  Si 1/2 1/2 1/3
  Si 1/2   0   0
  Si   0 1/2 2/3
  O .197 .803 .8333
  O .197 .394 .4999666666666667
  O .606 .803 .1666333333333333
  O .803 .197 .8333
  O .803 .606 .4999666666666667
  O .394 .197 .1666333333333333
@DYNINFO
  element  Si
  fraction 1/3
  type     vdos
  vdos_egrid .00374987 .154495
  vdos_density .0526284 .111948 .0854871 .0560426 .0631079 .0723978 .0788709
    .161595 .159975 .0953855 .112774 .116754 .11924 .102866 .0802968 .0886511
    .0939816 .109765 .0960609 .08341 .0693156 .0877331 .0909262 .0707775
    .0838106 .114617 .0852876 .0678392 .0778879 .122096 .109353 .095049 .0946031
    .0978568 .0976336 .0801517 .0740701 .0730694 .0833699 .0726172 .0653635
    .0618727 .0767997 .107974 .139511 .150193 .10853 .0866991 .080991 .0642293
    .0718462 .097037 .119541 .149443 .155369 .104979 .0904856 .0935246 .114409
    .155184 .164669 .140008 .114917 .164067 .167654 .116685 .0399615 .0259129
    .0413034 .049709 .0539925 .0594497 .0644236 .0731951 .081028 .0983751
    .113178 .100842 .0613432 .0343515 .0142656 .00842813 .0175759 .0256475
    .0353345 .0557437 .0747999 .101147 .138111 .15202 .149415 .119138 .0952804
    .0790147 .0703754 .058626 .0388678 .0254396 .0210871 .0202432 .0198807
    .0219892 .0310276 .0520744 .0912987 .141797 .177878 .178961 .162046 .141027
    .113042 .0907669 .0756477 .0636048 .0526827 .0456377 .0523183 .135113
    .367583 .701643 1 .974051 .632712 .406391 .379961 .385374 .325424 .16659
    .0428288 .00508766 .000240134 3.92473e-06 2.06551e-08 0r30 2.04379e-12
    3.38467e-10 2.60862e-08 1.04728e-06 2.33064e-05 .000305176 .00248536
    .0132666 .0477127 .115058 .191776 .250834 .282544 .255973 .169366 .0768653
    .024942 .00992064 .00857027 .00973487 .0114787 .0142948 .0182484 .023432
    .0328684 .0527804 .0866421 .120994 .129678 .110295 .0930193 .0977009 .103554
    .0853092 .0519849 .025996 .0126614 .00597941 .00229059
@DYNINFO
  element  O
  fraction 2/3
  type     vdos
  vdos_egrid .00374987 .154495
  vdos_density .230884 .363224 .244588 .212905 .170525 .203284 .185301 .409892
    .383268 .225672 .257929 .310124 .314829 .298033 .224267 .238264 .285409
    .356834 .333271 .265872 .229979 .340012 .32408 .215064 .235244 .339326
    .253142 .213332 .291674 .450581 .36716 .304924 .287609 .339284 .303123
    .226177 .200576 .191131 .237379 .218823 .182771 .132551 .166529 .224341
    .292192 .340414 .256734 .21809 .19521 .194469 .25094 .298378 .355744 .445184
    .413018 .259876 .215059 .247046 .350977 .559243 .703122 .589851 .572742 1
    .932961 .484738 .108715 .0316678 .041689 .0477417 .0529692 .0580679 .0622823
    .0715486 .0784516 .098419 .111272 .0986234 .0582887 .0314779 .0126766
    .00754373 .0165058 .0215688 .0261716 .0368903 .0436845 .0530763 .0674889
    .0724571 .0711059 .0558513 .0437623 .0354835 .0308677 .0248078 .0151202
    .00881154 .00667549 .00603788 .0057064 .00618025 .00866693 .0148823 .026777
    .042348 .0532881 .0535385 .0484699 .0406017 .0299878 .021666 .0162603
    .0119746 .00811731 .00546692 .00448605 .00873579 .0234368 .0466848 .0696556
    .072226 .052999 .0450843 .0539346 .0603481 .0529514 .0276375 .00720732
    .0008647 4.10057e-05 6.71318e-07 3.53567e-09 0r30 6.44833e-12 1.06517e-09
    8.1867e-08 3.27152e-06 7.22466e-05 .000934773 .00748619 .0391838 .138424
    .329301 .543361 .70691 .799403 .732971 .491802 .225223 .0725447 .0277893
    .0242445 .0313486 .0466466 .0695179 .0931622 .116609 .155223 .236692 .372647
    .499739 .513255 .416887 .333971 .337509 .350801 .28389 .168212 .0801307
    .0367152 .0165932 .00621075