NCMAT v5
#
# Polyvinyl Chloride (PVC)
#
# Density can vary from 1.1g/cm3 to 1.45g/cm3, where higher density materials are
# more rigid.
#
# ----------------------------------------------------------------------------
#
# File generated by ncrystal_hfg2ncmat with:
#
#  --spec=1xCH2+1xCHali
#  --formula=C2H3Cl
#  --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 87.9% of scattering in this material (a higher value
# implies more accurate modelling).
#
@STATEOFMATTER
  solid
@DENSITY
  1.3 g_per_cm3
@DYNINFO
  element C
  fraction 2/6
  type vdosdebye
  debye_temp 400.0
@DYNINFO
  element Cl
  fraction 1/6
  type vdosdebye
  debye_temp 400.0
@DYNINFO
  element  H
  fraction 3/6
  type     vdos
  vdos_egrid 0.00360721 0.434669
  vdos_density .0188317 .0394442 .0624517 .0772837 .0859761 .0942395 .0916735
    .0819811 .0780168 .0815736 .0829357 .074097 .0615682 .0487717 .0354583
    .0310105 .0390889 .0489637 .0555081 .0607622 .0640796 .0581183 .0470694
    .0429669 .0385443 .0303189 .0301994 .0471487 .0688526 .0707619 .0547587
    .0394064 .0298059 .0303045 .0411646 .0478577 .0438597 .0382578 .0343224
    .0342547 .041376 .0517422 .0573428 .055948 .0494002 .0364019 .0315244
    .0566832 .112392 .153111 .136151 .0982155 .0814384 .0707835 .0632371
    .0625178 .0670775 .0853488 .108338 .117657 .115114 .118317 .138252 .14344
    .119598 .109471 .113621 .116717 .125669 .137628 .158833 .185162 .18657
    .175366 .203659 .276392 .350363 .386388 .368786 .305117 .214707 .158144
    .203928 .330313 .464697 .549213 .545083 .534922 .587481 .649815 .622586
    .480661 .364051 .37021 .407461 .407659 .418737 .431849 .381015 .251976
    .115799 .0403858 .0173897 .0124074 .0118194 .0128539 .0123892 .0100651
    .00802242 .00691897 .0065032 .00598508 .00446902 .00237552 .00086828
    .000306649 .000181078 .00014305 .000130476 .000128366 .000128208
    .000128202r17 .000128197 .000128138 .000127804 .000126927 .000125576
    .000122603 .000112959 9.22557e-05 6.82152e-05 5.4256e-05 5.03929e-05
    4.978e-05 4.89155e-05 4.42824e-05 3.23832e-05 2.119e-05 2.60093e-05
    3.88644e-05 3.49413e-05 2.10962e-05 1.39693e-05 1.23683e-05 1.21714e-05
    1.21579e-05 1.21574e-05r3 1.21576e-05 1.21671e-05 1.23978e-05 1.48341e-05
    2.56115e-05 4.32951e-05 4.7068e-05 3.44229e-05 2.46913e-05 2.17458e-05
    2.67962e-05 3.99792e-05 4.32518e-05 3.38552e-05 2.87633e-05 2.9833e-05
    3.37398e-05 3.81634e-05 4.07326e-05 4.0283e-05 3.81548e-05 3.74823e-05
    5.03485e-05 9.23147e-05 .000147879 .0001761 .000173305 .000168285 .000209553
    .00108642 .00938447 .0415092 .08384 .0897714 .115536 .22949 .361782 .503664
    .695797 .902305 1 .872075 .662925 .552401 .472946 .314326 .146576 .0589884
    .0326843 .0276213 .0253924 .0196118 .0105709 .00365311 .000859078 .0001783
    4.06893e-05 1.30858e-05 6.85471e-06 2.70836e-06 1.10246e-06 8.48302e-07
    5.67451e-07 8.04489e-07 2.44322e-06 5.09212e-06 5.57508e-06 2.93691e-06
    9.01247e-07 8.94163e-07 1.91877e-06 2.54282e-06 1.72953e-06 5.56859e-07 0