NCMAT v4
#
# Zirconium (hcp)
#
# Crystal structure was converted from the cif file of the entry 0011201 in the AMCSD.
# Additional reference: Wyckoff R W G, Crystal Structures, vol. 1, p. 7-83, 1963.
#                       https://www.crystallography.net/cod/9008523.html
#
# The VDOS curve was extracted by T. Kittelmann using the engauge digitizer
# software from Figure 1 of:
#
#   "Effect of the variation of the electronic density of states of zirconium and
#    tungsten on their respective thermal conductivity evolution with temperature"
#   Jean-Paul Crocombette et al 2015 J. Phys.: Condens. Matter 27 165501
#   https://doi.org/10.1088/0953-8984/27/16/165501
#
@CELL
  lengths 3.232 !! 5.147
  angles 90 90 120
@SPACEGROUP
  194
@ATOMPOSITIONS
  Zr 1/3 2/3 1/4
  Zr 2/3 1/3 3/4
@DYNINFO
  element  Zr
  fraction 1
  type     vdos
  vdos_egrid .0018888421345886 .022902210881887
  vdos_density .00580803 .00699617 .00673608 .00416859 .00354729 .00362673
    .00450489 .00710242 .00970558 .00996095 .0104084 .011033 .0126313 .0150165
    .0172456 .019314 .0210789 .0210557 .0197406 .0180921 .0163888 .0143851
    .0123014 .00998849 .00884003 .00879537 .0107318 .0140536 .019036 .0230005
    .0265534 .0292249 .0303077 .0292462 .0247515 .0193833 .0153172 .0133485
    .0156425 .0187844 .0231609 .0271647 .0302139 .0328087 .0348181 .0364424
    .0379672 .039688 .0414352 .044429 .0478959 .0498049 .0492414 .0470342
    .0446157 .0427659 .0419047 .0427471 .0444864 .0472776 .0501909 .0534146
    .0540577 .0531831 .0521805 .05084 .0493318 .0484803 .0509086 .0569028
    .0639763 .0682031 .068871 .0660106 .0622962 .0596912 .0592903 .0603288
    .0627987 .0658798 .0685178 .0697241 .0703695 .0727463 .0790771 .0968184
    .113115 .124957 .127758 .122055 .110556 .0996503 .0954017 .0958222 .0984303
    .0985671 .0982696 .0981045 .100929 .104909 .108726 .115628 .121804 .125481
    .12687 .125839 .122386 .119039 .115573 .113868 .117997 .133552 .147816
    .165521 .177716 .188421 .194453 .197305 .193718 .187683 .182099 .183173
    .189289 .195179 .202414 .21045 .218308 .224897 .227976 .228711 .226566
    .219427 .211762 .208102 .211443 .224432 .242393 .263302 .281325 .292609
    .301068 .308877 .314338 .322721 .329456 .346892 .363873 .375891 .381396
    .384346 .386425 .389664 .395931 .406427 .420399 .437229 .457655 .484352
    .512755 .541288 .563169 .576575 .572144 .56488 .570284 .599935 .663796
    .720607 .765635 .78989 .807288 .83767 .875204 .929759 .927105 .912959
    .871193 .813548 .759869 .713165 .708796 .728073 .754341 .771276 .764967
    .733441 .674178 .618218 .607003 .607395 .640065 .661562 .67982 .695986
    .721588 .746366 .765061 .761083 .74531 .706098 .676575 .656939 .650975
    .649836 .651191 .654853 .660397 .672543 .687551 .712527 .742315 .759301
    .756364 .748446 .7264 .71521 .714059 .713121 .711415 .707343 .681262 .646836
    .603239 .575081 .551671 .52552 .515934 .520437 .524916 .520023 .511656
    .510493 .518587 .532605 .539476 .541203 .53496 .529079 .51375 .49134 .459665
    .427226 .399867 .395046 .392774 .392078 .392698 .393876 .397295 .40659
    .419055 .428605 .431295 .421825 .406305 .388817 .364669 .353362 .349955
    .367592 .388811 .404349 .405807 .398091 .390883 .391361 .401539 .417827
    .425372 .415352 .399884 .384165 .373929 .365394 .357565 .348323 .335086
    .3241 .315111 .304702 .298184 .295539 .298036 .303408 .309785 .310462
    .308415 .308323 .312885 .322326 .334832 .356606 .382442 .415024 .451277
    .477698 .486236 .488053 .490273 .498539 .526486 .554176 .572218 .575891
    .578697 .586213 .597965 .615529 .648221 .70698 .779849 .859885 .914359
    .962748 .979679 .990444 1 .998659 .987706 .974908 .953319 .913369 .8662
    .805871 .757883 .704897 .659215 .63038 .60789 .578812 .550989 .525887
    .511623 .494841 .46662 .433422 .400712 .375473 .36041 .350005 .337785
    .321476 .30235 .282184 .256947 .216511 .170844 .128736 .0960426 .0624465
    .0365649 .0193463 .0114496 .00615589 .00277092 .000477786 0