NCMAT v4
#
# Alpha-iron (bcc Fe)
#
# Can be used to model low-carbon steel, where it is the primary phase.
#
# Crystal structure (229, bcc) is well known and available from many
# sources. The only parameter to determine is the lattice parameter, which
# affects d-spacings and material density. We use the temperature-dependent
# parameterisation found in (evaluated at 300K):
#
#    "Lattice Constant of Iron and Austenite Including Its Supersaturation
#     Phase of Carbon", Ichiro SEKI, Kazuhiro NAGATA,
#     ISIJ International, 2005, Volume 45, Issue 12, Pages 1789-1794
#     https://doi.org/10.2355/isijinternational.45.1789
#
# This crystal structure is also compatible with structure obtained from:
#
#    https://www.crystallography.net/cod/9008536.html
#    https://www.crystallography.net/cod/9006588.html
#    https://www.crystallography.net/cod/9013414.html
#    https://www.crystallography.net/cod/9013463.html
#
# The VDOS curve was extracted by T. Kittelmann using the engauge digitizer
# software from Figure 5 of:
#
#    "Phonon Dispersion Relation for Iron"
#    V. J. Minkiewicz, G. Shirane, and R. Nathans
#    Phys. Rev. 162, 528 - Published 15 October 1967
#    https://doi.org/10.1103/PhysRev.162.528
#
# The VDOS curve was validated with experimental data in:
#
#    T. S. Toellner, et. al., Appl. Phys. Lett. 71, 2112 (1997)
#    https://doi.org/10.1063/1.120448
#
# Finally it should be noted that the VDOS curve was compared with the one used
# to generate the alpha-Iron scattering kernel in ENDF/B-VIII (which uses a
# distribution due to Stedman, Almqvist, and Nilsson). It is essentially roughly
# compatible in shape, but the Minkiewicz distribution adopted for the present
# NCMAT file is more detailed.
#
@CELL
  #Value calculated (to five decimals) as a0=1.602e-8*T**2+2.059e-5*T+2.860 with T=300
  #which is a formula from https://doi.org/10.2355/isijinternational.45.1789
  cubic 2.8676
@SPACEGROUP
  229
@ATOMPOSITIONS
  Fe 1/2 1/2 1/2
  Fe 0 0 0
@DYNINFO
  element Fe
  fraction 1
  type vdos
  vdos_egrid .010394090821551 .038841076227902
  vdos_density .0506018 .0518623 .0531229 .0543834 .055644 .0569046 .0581651
    .0594257 .0606862 .0619468 .0632073 .0644679 .0658821 .0673033 .0687244
    .0701455 .0715666 .0729877 .0744088 .0758299 .077251 .0786722 .0800933
    .0816588 .0832887 .0849187 .0865486 .0881786 .0898086 .0914385 .0930685
    .0946985 .0963284 .0979584 .100064 .102196 .104328 .10646 .108592 .110724
    .112856 .114988 .117267 .119796 .122325 .124853 .127382 .129911 .13244
    .134969 .137498 .140367 .144 .147632 .151265 .154898 .158531 .162164 .165797
    .169569 .174171 .178773 .183375 .187977 .192579 .197271 .202374 .207477
    .212581 .217684 .222787 .229555 .238129 .246703 .255277 .269528 .286419
    .29223 .295107 .298069 .301032 .303994 .306956 .309919 .31319 .316673
    .320157 .32364 .327123 .330607 .33409 .338006 .341961 .345915 .349869
    .353823 .357777 .36205 .366894 .371738 .376581 .381425 .386433 .392041
    .397649 .403257 .408865 .414473 .42026 .426155 .432049 .437944 .44386
    .450233 .456607 .46298 .469467 .476683 .483887 .490951 .498015 .479524
    .451012 .435526 .423939 .416232 .409982 .404167 .39962 .395715 .392873
    .390979 .389204 .389055 .388907 .388758 .389582 .391131 .393079 .395991
    .398903 .402709 .407603 .412931 .418333 .425619 .433503 .442532 .454787
    .47324 .504413 .529708 .525272 .520469 .515665 .510404 .504959 .499514
    .494391 .489618 .484846 .480074 .475628 .471435 .467242 .46305 .458635
    .454045 .449455 .444895 .440819 .436743 .432667 .428645 .425037 .42143
    .417823 .413162 .407277 .401278 .395139 .388771 .382403 .377258 .372963
    .368669 .364612 .360698 .356785 .353028 .350378 .347727 .345077 .34273
    .34086 .339336 .338473 .337609 .337437 .337283 .33713 .337747 .338884
    .340022 .341567 .343729 .34589 .34916 .352499 .356506 .360963 .367101
    .373941 .384133 .395397 .407721 .422761 .43935 .456797 .47835 .533985
    .541505 .551715 .561824 .571921 .585816 .600216 .622737 .648741 .761597
    .91258 .951435 .978056 1 .881954 .751008 .671092 .607991 .571715 .538943
    .506024 .469791 .438457 .407738 .386914 .360903 .340238 .319321 .299012
    .280497 .257388 .237627 .21824 .198624 .180561 .163346 .141289 .118719
    .0950716 .0661943 0