NCMAT v5
#
# Potassium hydroxide (KOH, monoclinic, SG-4 / P2_1)
#
# Under usual conditions this phase exists from 0 to 500K.
#
# Structure converted with NCrystal.cifutils from:
#
#    The Materials Project
#    https://www.materialsproject.org/materials/mp-626716
#
# This crystal structure is compatible with the structure reported by: James
# A. Ibers, Junji Kumamoto, and Robert G. Snyder , "Structure of Potassium
# Hydroxide: An X-Ray and Infrared Study", The Journal of Chemical Physics 33,
# 1164-1170 (1960) https://doi.org/10.1063/1.1731351
#
# 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 KOH taken from:
#       http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d626/mp-626716.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 3.9092 3.97746 5.50725
  angles 90 109.975 90
@SPACEGROUP
  4
@ATOMPOSITIONS
  H .46660881 .40161473 .93624027
  H .53339119 .90161473 .06375973
  K .14280099 .25829552 .27803776
  K .85719901 .75829552 .72196224
  O .38612037 .23951175 .79434111
  O .61387963 .73951175 .20565889
@DYNINFO
  element  K
  fraction 1/3
  type     vdos
  vdos_egrid .0029999 .412986
  vdos_density .0400678 .0563346 .0789443 .109321 .142516 .212184 .408146
    .555845 .71345 .817642 1 .987163 .547834 .433111 .659628 .676983 .270742
    .32621 .328468 .268066 .158236 .0429713 .0318657 .02559 .0170485 .0109414
    .011665 .00888663 .0141184 .022235 .0206983 .0247934 .0352103 .0249146
    .0129665 .0106462 .00777238 .00128495 4.34371e-05 3.71025e-09 0r53
    2.62298e-16 2.18642e-12 2.45766e-09 3.78284e-07 8.78636e-06 4.66858e-05
    9.60626e-05 9.1777e-05 6.62942e-05 6.46498e-05 7.29216e-05 5.96166e-05
    6.63142e-05 6.08399e-05 4.98164e-05 8.37667e-05 8.0428e-05 .000149815
    .000227795 .000205023 .000220648 .000282191 .000295917 .000330078 .000407906
    .000551345 .000707103 .000725717 .000590495 .000394028 .000188068
    6.66697e-05 4.47309e-05 7.16592e-05 5.61606e-05 4.70805e-05 7.16487e-05
    5.44401e-05 4.9381e-05 7.74059e-05 7.3606e-05 7.75718e-05 8.17038e-05
    9.45421e-05 .000111991 .000137917 .000147668 .000100862 4.22451e-05
    1.06894e-05 1.32252e-06 6.25292e-08 9.84649e-10 4.88026e-12 0r225
    9.16888e-16 1.58719e-14 1.97423e-13 1.97957e-12 1.61576e-11 1.07576e-10
    5.85711e-10 2.61594e-09 9.62187e-09 2.92954e-08 7.43373e-08 1.58678e-07
    2.8861e-07 4.55237e-07 6.37454e-07 8.15539e-07 9.83496e-07 1.1494e-06
    1.32533e-06 1.516e-06 1.71191e-06 1.88854e-06 2.01301e-06 2.05685e-06
    2.00824e-06 1.87318e-06 1.66724e-06 1.40861e-06 1.11874e-06 8.24757e-07
    5.56561e-07 3.38798e-07 1.83332e-07 8.69645e-08 3.57146e-08 1.25664e-08
    3.7567e-09 9.4803e-10 2.00978e-10
@DYNINFO
  element  O
  fraction 1/3
  type     vdos
  vdos_egrid .0029999 .412986
  vdos_density .0273127 .0374014 .0516389 .0668415 .0819437 .114561 .203185
    .256769 .271009 .204923 .213846 .205893 .151319 .199029 .533788 .533657
    .441003 .908887 1 .973669 .649946 .346735 .310818 .276197 .183757 .160073
    .159952 .12797 .172496 .294742 .316018 .537974 .714942 .437428 .253584
    .19106 .132881 .0259966 .000920911 7.86685e-08 0r53 1.22755e-14 1.02305e-10
    1.14882e-07 1.75646e-05 .00039154 .00178595 .00309178 .0026208 .0016313
    .00146091 .00144256 .00117964 .00112795 .00117048 .000830983 .00121281
    .000999734 .00131291 .00220698 .00203394 .00223541 .0029708 .00302914
    .00341201 .0045832 .0062856 .00804189 .00873557 .00765142 .00530707
    .00255658 .000979942 .000632079 .000977593 .000854875 .000684026 .00100371
    .000856169 .000756196 .00112512 .00106858 .00112118 .00128134 .00140462
    .00167539 .0020684 .00242379 .00203032 .001087 .000330579 4.47851e-05
    2.18951e-06 3.48484e-08 1.73493e-10 0r225 2.4644e-11 4.08348e-10 5.00901e-09
    4.96159e-08 3.99065e-07 2.61031e-06 1.39118e-05 6.05498e-05 .000215838
    .000632434 .00153056 .00307922 .00519673 .00745409 .00926233 .0102464
    .0104686 .0103132 .010201 .0103988 .0109963 .0119475 .013087 .0141266
    .0146871 .0144049 .0130997 .0109054 .00824625 .00564353 .00349041 .00194633
    .000973105 .00043218 .000168517 5.69937e-05 1.65379e-05 4.08049e-06
    8.50211e-07
@DYNINFO
  element  H
  fraction 1/3
  type     vdos
  vdos_egrid .0029999 .412986
  vdos_density .0036452 .00490563 .0063857 .00845887 .0103376 .0141038 .0223026
    .0259329 .0262739 .0215737 .0241946 .0304663 .0200097 .0211747 .0459846
    .042426 .02314 .0537335 .0622226 .0585466 .0390539 .0234631 .0267494
    .0288052 .0191453 .0160579 .0176301 .0133367 .0179835 .0355036 .0414207
    .0678968 .0838856 .0533835 .0337612 .0267279 .0192446 .00389726 .000139152
    1.18871e-08 0r53 1.85999e-12 1.55014e-08 1.74071e-05 .00266156 .0593502
    .271114 .470793 .402619 .254288 .226122 .227626 .18393 .180749 .181076
    .13322 .217742 .394676 .886603 1 .753297 .65214 .689579 .624835 .607842
    .691214 .812835 .928412 .930935 .715942 .464299 .285924 .149316 .105922
    .165826 .143365 .114201 .167764 .14214 .124111 .184192 .175275 .181916
    .203988 .222181 .261778 .320266 .367882 .299503 .156751 .0471912 .00637289
    .000311278 4.953e-06 2.46558e-08 0r225 9.25164e-10 1.53338e-08 1.8811e-07
    1.86343e-06 1.49891e-05 9.80565e-05 .000522673 .0022753 .00811255 .0237781
    .0575688 .115884 .195728 .28107 .349847 .388003 .397895 .394016 .392314
    .403029 .429781 .470941 .520015 .565316 .591174 .582389 .531239 .443056
    .335284 .229445 .14181 .0789905 .0394426 .0174954 .00681408 .00230234
    .000667535 .000164597 3.42772e-05