NCMAT v5
#
# Polyether-ether-ketone (PEEK). Thermoplastic polymer.
#
# The chemical composition and density value is widely known and quoted across
# many sources, providing consistent information, although the density can vary
# with 5% or so.
#
# ----------------------------------------------------------------------------
#
# File generated by ncrystal_hfg2ncmat with:
#
#  --spec=12xCHaro
#  --formula=C19H12O3
#  --density=1.3
#
# The hydrogen VDOS curve in this file is constructed using data from:
#
#   "Thermal neutron cross sections of amino acids from average contributions
#   of functional groups", G. Romanelli, et. al., J. Phys.: Condens. Matter,
#   (2021). doi:10.1088/1361-648X/abfc13
#
# Considering only scat. lengths and composition, incoherent scattering on
# hydrogen accounts for 87.4% of scattering in this material (a higher value
# implies more accurate modelling).
#
@STATEOFMATTER
  solid
@DENSITY
  1.3 g_per_cm3
@DYNINFO
  element C
  fraction 19/34
  type vdosdebye
  debye_temp 400.0
@DYNINFO
  element O
  fraction 3/34
  type vdosdebye
  debye_temp 400.0
@DYNINFO
  element  H
  fraction 12/34
  type     vdos
  vdos_egrid 0.00360721 0.432866
  vdos_density .0237943 .0315475 .0433995 .0586297 .0738821 .0838902 .0835501
    .0784029 .0744613 .0704175 .0558287 .037298 .0326092 .039743 .0429886
    .0346587 .0210891 .0124559 .0178378 .0314617 .0356971 .0309153 .0271553
    .0248605 .0202817 .0271311 .0701407 .119949 .107072 .0640391 .04897 .0446155
    .0366833 .0380528 .0483776 .0522996 .0552269 .0583057 .053321 .0508078
    .0715214 .101629 .0917831 .0541658 .0336414 .0385925 .0866661 .183064
    .238742 .232304 .243738 .242441 .210337 .27473 .416138 .456194 .378195
    .251189 .137101 .10811 .185616 .263221 .279582 .322345 .372739 .363986
    .324518 .282608 .211942 .147426 .111311 .136005 .251492 .362538 .37544
    .339552 .390913 .544451 .62834 .540939 .363957 .255869 .230187 .229402
    .235318 .213555 .191393 .221309 .298987 .376109 .377393 .305809 .242642
    .213057 .182667 .126151 .0914827 .110962 .133362 .117041 .11543 .125317
    .0928684 .0465895 .0337105 .0419269 .0464123 .0456525 .0448739 .0385291
    .0223913 .00824165 .0023864 .000788291 .00034011 .000137539 3.43205e-05
    4.27272e-06 2.45439e-07 0r50 9.37081e-07 5.34267e-06 1.35701e-05 1.54824e-05
    8.10862e-06 2.0607e-06 4.51114e-07 1.42325e-06 5.61623e-06 1.4818e-05
    3.18257e-05 4.63824e-05 3.68168e-05 1.45308e-05 2.73197e-06 2.3801e-07 0
    1.33285e-07 1.28153e-06 6.30338e-06 1.65201e-05 2.27525e-05 1.55779e-05
    5.02861e-06 7.70308e-07 7.7543e-07 7.98671e-06 3.97136e-05 9.75522e-05
    .000219846 .000873006 .00270892 .00630066 .0210451 .0831551 .230738 .403745
    .454176 .310153 .137386 .152502 .410397 .75542 .968211 .976649 .781362
    .533638 .435035 .459057 .372051 .168849 .0383649 .0041801 .000306999
    9.07592e-05 3.24832e-05 5.49708e-06 4.18328e-07 0r3 1.45209e-07 1.4463e-06
    6.47862e-06 1.33703e-05 1.34589e-05 7.28512e-06 2.2874e-06 4.01677e-07 0