BeO_sg186.ncmat

NCMAT v5
#
# Beryllium Oxide (BeO, hexagonal, SG-186 / P6_3mc)
#
# Structure converted with ncrystal_onlinedb2ncmat from:
#
#    "Second edition. Interscience Publishers, New York, Wurtzite structure"
#    Wyckoff, R. W. G. (1963)
#    Crystallography Open Database entry 9008861
#    https://www.crystallography.net/cod/9008861.html
#
# This crystal structure is also compatible with structure obtained from:
#
#   https://www.crystallography.net/cod/1010943.html
#   https://www.crystallography.net/cod/1010526.html
#   https://materialsproject.org/materials/mp-2542
#
# Phonon VDOS curves are the same as used to generate the scattering kernels
# shipped with the ENDF/B-VIII release (extracted from the files
# tsl-BeinBeO.leapr and tsl-OinBeO.leapr in that release). These were developed
# by the Low Energy Interaction Physics (LEIP) group at North Carolina State
# University.
#
@CELL
  lengths 2.698 !! 4.38
  angles 90 90 120
@SPACEGROUP
  186
@ATOMPOSITIONS
  Be 1/3 2/3 0
  Be 2/3 1/3 1/2
  O  1/3 2/3 .378
  O  2/3 1/3 .878
@DYNINFO
  element  Be
  fraction 1/2
  type     vdos
  vdos_egrid .001 .149
  vdos_density 4.44392e-05 .000101759 .000209314 .000362274 .00053681 .000735496
    .000993759 .00128744 .00165003 .00208186 .00250468 .00299028 .00357443
    .0041998 .00478299 .00545342 .00631288 .007202 .00811912 .00919108 .0102954
    .0114762 .0128634 .0143119 .0157629 .0173459 .0190617 .0209255 .0228567
    .0249343 .0272551 .0299352 .0326696 .0354776 .0386198 .0423229 .0468241
    .0520271 .0595235 .0681789 .0754103 .081168 .0873135 .0959258 .108606
    .127847 .135829 .127849 .120899 .114005 .106079 .0991692 .0936812 .0902852
    .0883163 .0867668 .0853531 .0846343 .0845815 .0839787 .0813761 .0783226
    .0756279 .0713734 .0675065 .0650797 .062784 .0612045 .0617931 .0624735
    .0587911 .055749 .0588081 .0618623 .0586418 .0531936 .0565891 .0699474
    .0822848 .104427 .125388 .191696 .624597 1 .855927 .795624 .782016 .571183
    .354328 .196255 .114866 .0569598 .0268145 .0190542 .0136628 .0177825
    .0357244 .0623922 .0842846 .0945791 .101253 .107774 .116465 .130889 .140995
    .14168 .139053 .134133 .131963 .133945 .135202 .134702 .127847 .113727
    .102343 .0960591 .0920267 .0898981 .0935499 .0880471 .0737544 .0674917
    .067341 .0729867 .0724302 .0587954 .0474999 .0432744 .0398018 .0369714
    .0346948 .032896 .0315069 .0298023 .0280359 .0268811 .02592 .0237667
    .0214647 .0201312 .0186269 .0171396 .0158454 .01462 .0125174 .00937817
    .00636243 .00257612 8.77064e-05
@DYNINFO
  element  O
  fraction 1/2
  type     vdos
  vdos_egrid .004 .149
  vdos_density .000937036 .0013878 .00189964 .00256916 .00332958 .00426234
    .00538547 .00649439 .00776475 .00928938 .0109291 .0124689 .0142453 .0165186
    .0188747 .021326 .0241924 .0271617 .0303529 .0341006 .0380296 .0419847
    .0463123 .0510075 .0561226 .0614427 .0671889 .0736137 .0810415 .0886697
    .096552 .105394 .11585 .128585 .143413 .165009 .190173 .211126 .227613
    .245192 .269797 .306162 .361866 .385743 .363126 .343629 .324758 .302483
    .283328 .268576 .26012 .255973 .253454 .251726 .252385 .255371 .257022
    .252769 .246443 .240988 .231118 .222124 .217014 .21144 .208298 .21626 .22748
    .221373 .215143 .230811 .247259 .238456 .221052 .241047 .312687 .370389
    .38777 .345026 .32665 .672483 1 .866988 .806318 .770787 .497116 .260893
    .143153 .0839294 .0416229 .0203407 .0146603 .0106669 .00815476 .00736468
    .00808291 .00939166 .010689 .0120322 .0134598 .015097 .0171044 .0193402
    .0214393 .0231611 .0246518 .0267676 .0295919 .0319727 .0337782 .0353759
    .0364894 .0373851 .0385559 .0399716 .04185 .0470723 .0467443 .0402421
    .0378864 .039308 .0448234 .0462341 .0379458 .0307544 .0285163 .0267718
    .0253771 .0242899 .0235211 .0229737 .0220727 .0210544 .0204386 .0199364
    .0184422 .0167589 .0158266 .0147643 .0136945 .0127664 .0118853 .0102498
    .00772582 .00526579 .00213807 7.30145e-05