NCMAT v5
#
# Beryllium fluoride (BeF2, trigonal, SG-152 / P3_121)
#
# Under usual conditions this phase exists from 0 to 827K.
#
# Structure converted with ncrystal_onlinedb2ncmat from:
#
#    "Single Crystal X-Ray Structure of BeF2: alpha-Quartz"
#    Ghalsasi, Pallavi and Ghalsasi, Prasanna S.
#    Inorganic Chemistry, vol. 50, p. 86-89, 2011.
#    DOI: https://dx.doi.org/10.1021/ic101248g
#    Crystallography Open Database entry 4324085
#    https://www.crystallography.net/cod/4324085.html
#
# This crystal structure is also compatible with structure obtained from:
#
#   https://www.crystallography.net/cod/1537223.html other
#   https://www.materialsproject.org/materials/mp-15951
#
# 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 BeF2 (material ID 15951, DB release 2018-04-17) taken from:
#       http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d015/mp-15951.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 4.739 !! 5.1875
  angles 90 90 120
@SPACEGROUP
  152
@ATOMPOSITIONS
  Be .47 0   1/3
  Be 0   .47 2/3
  Be .53 .53 0
  F .4164 .2671 .21312
  F .7329 .1493 .54645333333333333
  F .8507 .5836 .87978666666666667
  F .2671 .4164 .78688
  F .1493 .7329 .45354666666666667
  F .5836 .8507 .12021333333333333
@DYNINFO
  element  Be
  fraction 1/3
  type     vdos
  vdos_egrid .00209993 .124316
  vdos_density .00397365 .0053641 .00662673 .00815811 .00965732 .0117751
    .0163095 .0254522 .0444169 .0647533 .0702844 .0651274 .0566433 .0520687
    .054065 .0590557 .0632976 .0629648 .0591803 .0569761 .0576001 .0571424
    .0567682 .0566434 .0531085 .0455397 .0390935 .0357241 .0341856 .0336866
    .0353502 .0390515 .0411725 .0392181 .0368472 .0386775 .0411725 .0404655
    .0391763 .0388852 .0374298 .033686 .030193 .0310668 .0366812 .0426281
    .0460799 .0472029 .0456636 .0402154 .0338943 .0325222 .035267 .0387603
    .0428366 .0476192 .0494069 .0455804 .0386354 .0355581 .038885 .0425037
    .0415464 .0386354 .0397588 .0459555 .0507795 .0464129 .0342262 .0257842
    .0257852 .0285714 .0285296 .0251609 .0207957 .0178332 .0172224 .0190665
    .0244131 .0339784 .0455396 .053857 .056061 .0531076 .0457461 .0359731
    .0269073 .0228736 .0274483 .0400526 .054691 .066626 .077106 .0881266
    .0975667 .10106 .0979816 .0979835 .113706 .141903 .162195 .160572 .144811
    .13121 .129965 .137243 .141151 .135827 .121729 .0980236 .0671586 .0388812
    .022789 .0190588 .0218758 .0264089 .030526 .0340201 .0375134 .0413811
    .0459558 .0516533 .0588481 .0677061 .076566 .0817214 .079308 .0691598
    .0537723 .0375534 .0237051 .0142131 .00927763 .00772437 .00831009 .0101592
    .0128082 .0161913 .0203769 .0257029 .0324403 .0412571 .0527353 .0661265
    .077937 .0829687 .0794739 .0702409 .0597612 .050737 .0434595 .0368883
    .0301083 .0236625 .0183359 .0144579 .0117477 .00996108 .00895872 .00852239
    .0083977 .00850647 .0089846 .0099783 .0115406 .0139848 .0184636 .0267852
    .0403021 .0573947 .072781 .0791843 .0735682 .0597169 .0445381 .0324371
    .024453 .0198074 .0169015 .0147935 .0130355 .0115327 .010257 .00913937
    .00811671 .00717144 .00630576 .0055109 .00477146 .00407996 .00344009
    .00285707 .00232756 .00184401 .00140376 .00101326 .000684074 .000423481
    .000234417 .000112928 4.61623e-05 1.58768e-05 4.50081e-06 1.1166e-06
    9.96614e-07 5.99933e-06 3.61508e-05 .000173028 .000664716 .00208335
    .00543506 .0122013 .0243731 .045792 .0847731 .154737 .272941 .446704 .660964
    .868436 1 .995931 .851006 .620852 .392757 .239741 .196591 .258319 .395642
    .561783 .704952 .787487 .80282 .767298 .705686 .638231 .578998 .535275
    .507035 .487432 .466797 .439298 .406566 .374591 .349483 .33436 .32913
    .331049 .335415 .336532 .329367 .313474 .293929 .280008 .280355 .299462
    .334488 .376366 .413412 .434816 .433756 .409831 .368319 .317913 .266637
    .220813 .182806 .152034 .126169 .102964 .0817141 .0625849 .0466163 .0341412
    .0249097 .0180096 .0126403 .00833834 .00501932 .00269235 .00126332
    .000515584 .000180501 5.37446e-05 1.35008e-05 2.83665e-06 5.12514e-07
    7.75698e-08 9.76323e-09 9.95921e-10 7.96112e-11 0
@DYNINFO
  element  F
  fraction 2/3
  type     vdos
  vdos_egrid .00209993 .124316
  vdos_density .0180403 .0249773 .0319348 .0411648 .0514986 .0676535 .10407
    .192861 .385876 .581758 .62774 .577369 .492813 .429435 .418545 .450765
    .49221 .503403 .498865 .527299 .569507 .568747 .560732 .563605 .523673
    .43186 .35759 .320523 .299499 .29103 .31009 .358795 .401148 .396462 .369836
    .380429 .412495 .42278 .424444 .426713 .405387 .353494 .305094 .303587
    .353957 .415973 .462561 .49811 .507939 .461647 .388742 .368174 .391922
    .411435 .431405 .465895 .489487 .472845 .427467 .408864 .444712 .479807
    .460438 .413851 .400243 .445472 .490394 .453185 .354703 .302978 .336567
    .384664 .38708 .344727 .289064 .251093 .245805 .275607 .345947 .467411
    .63077 .803961 .94254 1 .945833 .787303 .560414 .339429 .211617 .192258
    .217065 .231887 .242779 .26456 .290123 .300257 .289817 .290277 .341109
    .42778 .482529 .467401 .412796 .371951 .374228 .404633 .427016 .421417
    .385264 .315534 .218554 .128258 .076756 .0646851 .0726927 .0847078 .0957495
    .105281 .11481 .12434 .136138 .150356 .167146 .187264 .207234 .217819
    .210101 .182418 .141578 .0987723 .0626346 .038785 .0269918 .0242461 .0270127
    .032722 .0399957 .0487079 .0591944 .0718877 .0877357 .109215 .136593 .16866
    .197701 .210255 .203445 .182419 .158672 .137798 .120253 .103462 .0844001
    .0654592 .0499473 .038727 .0310958 .0262009 .0235778 .0226075 .0225775
    .0232885 .0251829 .0287713 .0343514 .0430852 .0588212 .0875896 .134785
    .195139 .251858 .279232 .264402 .21841 .163654 .119491 .0898472 .0728272
    .0627311 .0557896 .0501889 .0455059 .0416024 .0382172 .035131 .0322892
    .0296938 .0272976 .0250303 .0228614 .0208106 .0188958 .0170775 .0152734
    .0134119 .0114497 .00934404 .00709555 .00484501 .00287242 .00143145
    .000587945 .000194479 5.09616e-05 1.09162e-05 5.57377e-06 2.40725e-05
    .000114031 .000436779 .00136382 .00353909 .00788093 .0155721 .0288061
    .0522265 .0937993 .16384 .2664 .392249 .513554 .58766 .58189 .492931 .354976
    .217034 .114946 .0601733 .0429874 .0486646 .0642325 .0801735 .091818
    .0960519 .0948413 .0903092 .0847127 .0792646 .076021 .0739559 .0732339
    .0728185 .0721914 .0715052 .0714107 .0726672 .0756352 .0804792 .0860757
    .0916722 .0951477 .0952924 .092116 .0874269 .0842505 .0847072 .0915222
    .102718 .116485 .129642 .137351 .138401 .131139 .11828 .102849 .0869673
    .0724639 .0606847 .0510803 .0428817 .0354014 .0283794 .0219925 .0165677
    .0122908 .00906767 .00661759 .00467353 .00309479 .00186722 .00100298
    .000471061 .000192371 6.73787e-05 2.00693e-05 5.04286e-06 1.05978e-06
    1.91508e-07 2.8989e-08 3.64909e-09 3.723e-10 2.97675e-11 0