NCMAT v5
#
# Polyester (PET, polyethylene terephthalate)
#
# Note: This file concerns amorphous polyester, which is always transparent.
# Crystalline forms exist as well, and will often be white and with slighly
# increased density.
#
# The chemical composition and density value is widely known and quoted across
# many sources, providing consistent information. Specifically for the density of
# amorphous PET, we use the Wikipedia value which itself is taken from: Van der
# Vegt, A. K.; Govaert, L. E. (2005). Polymeren, van keten tot kunstof. VSSD. ISBN
# 9071301486.
#
# ----------------------------------------------------------------------------
#
# File generated by ncrystal_hfg2ncmat with:
#
#  --spec=4xCHaro+2xCH2
#  --formula=C10H8O4
#  --density=1.37
#
# 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 88.1% of scattering in this material (a higher value
# implies more accurate modelling).
#
@STATEOFMATTER
  solid
@DENSITY
  1.37 g_per_cm3
@DYNINFO
  element C
  fraction 10/22
  type vdosdebye
  debye_temp 400.0
@DYNINFO
  element O
  fraction 4/22
  type vdosdebye
  debye_temp 400.0
@DYNINFO
  element  H
  fraction 8/22
  type     vdos
  vdos_egrid 0.00360721 0.432866
  vdos_density .0365673 .0629947 .0956204 .122725 .142732 .158411 .155322
    .141163 .134586 .137419 .129411 .104184 .0834263 .0736333 .0645363 .0571957
    .057932 .061853 .0712907 .0868219 .094044 .0833445 .0662402 .0584939
    .0511845 .0491728 .0824986 .138768 .152679 .122518 .0940458 .0744811
    .0583418 .0566527 .0690395 .0769035 .0805932 .0834572 .0783914 .075839
    .0958002 .122864 .112919 .0792763 .0606024 .058391 .0949218 .198587 .304422
    .342452 .327862 .283452 .241369 .279564 .376674 .401517 .345884 .27192
    .211519 .193802 .236358 .289939 .32346 .365257 .3856 .368492 .334565 .297407
    .242823 .196822 .185429 .228712 .325101 .405889 .424148 .417162 .475864
    .604739 .656439 .569267 .41215 .316039 .330187 .413451 .53023 .590816
    .563387 .564958 .637409 .682123 .604797 .464962 .400435 .434947 .489338
    .511811 .54829 .594236 .553225 .386723 .220537 .134653 .0814257 .0419983
    .031732 .0373666 .0404203 .03967 .0388453 .0335621 .0207737 .00943274
    .00392802 .00155845 .000626425 .000327653 .000211155 .000166574 .000156489
    .000155344 .000155283 .000155281r17 .000155275 .000155204 .000154799
    .000153737 .0001521 .0001485 .000136819 .000111742 8.26237e-05 6.57161e-05
    6.1037e-05 6.02946e-05 5.92469e-05 5.36047e-05 3.85938e-05 2.00213e-05
    8.90045e-06 6.22292e-06 8.14508e-06 1.16165e-05 1.3934e-05 1.46273e-05
    1.47197e-05 1.47252e-05 1.47253e-05r3 1.47255e-05 1.47349e-05 1.49611e-05
    1.73487e-05 2.81467e-05 4.77937e-05 5.71602e-05 4.5579e-05 2.81306e-05
    1.87009e-05 1.63352e-05 1.73116e-05 2.22266e-05 3.27161e-05 4.92142e-05
    6.23045e-05 5.58643e-05 3.93091e-05 3.04942e-05 2.86824e-05 2.89568e-05
    3.25277e-05 4.96767e-05 9.46477e-05 .000158199 .000201392 .000208694
    .000202965 .000201123 .000207034 .000247012 .000448592 .00217467 .0170966
    .0802496 .200591 .340566 .536287 .767619 .937965 1 .936624 .783013 .616635
    .506007 .52073 .653313 .768754 .76735 .619678 .431525 .350536 .357654
    .283916 .127879 .0290295 .00318073 .000235914 6.85299e-05 2.44133e-05
    4.12978e-06 3.14266e-07 0r3 1.09087e-07 1.08652e-06 4.86701e-06 1.00443e-05
    1.01109e-05 5.47288e-06 1.71839e-06 3.01757e-07 0