NCMAT v4 # # Periclase (MgO) # # Crystal structure converted from the cif file of the entry 0000501 in the AMCSD # Additional reference: Hazen R M, American Mineralogist, vol. 61, p. 266-271, 1976. # https://www.crystallography.net/cod/9000490.html # # This crystal structure is also compatible with structure obtained from # # https://www.materialsproject.org/materials/mp-1265 # https://www.crystallography.net/cod/1011117.html # https://www.crystallography.net/cod/9000493.html # # 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 MgO (material ID 1265, DB release 2018-04-17) taken from: # http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d001/mp-1265.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 cubic 4.211 @SPACEGROUP 225 @ATOMPOSITIONS Mg 0 1/2 1/2 O 1/2 0 0 Mg 0 0 0 O 1/2 1/2 1/2 Mg 1/2 1/2 0 O 0 0 1/2 Mg 1/2 0 1/2 O 0 1/2 0 @DYNINFO element Mg fraction 1/2 type vdos vdos_egrid 0.00129996 0.080077536 vdos_density .000194326 .00112875 .00370751 .00738439 .0087821 .00631887 .00272666 .000764387 .000516878 .00159799 .00400107 .007091 .00945894 .0101474 .00918531 .00760322 .00613083 .0046609 .00396385 .00527271 .00820078 .0113495 .0139376 .0164743 .018587 .017672 .0135147 .0108831 .0122243 .0145582 .0142759 .0114091 .00956701 .0115994 .0177493 .025572 .0311126 .0330254 .0328539 .0311421 .0266414 .0206774 .0179211 .0209547 .0277528 .0343863 .0378706 .0382409 .0370423 .0352134 .0329783 .0320838 .0340861 .0386139 .0445328 .0503026 .0534483 .0538385 .0537816 .0544451 .0543489 .052534 .0501172 .047954 .0472423 .0510339 .0621077 .0765408 .0865063 .0870747 .0810499 .074097 .0691731 .0674959 .0720798 .0838634 .0969128 .102562 .0990585 .0931785 .0918225 .0966426 .1044 .11314 .122301 .129957 .132625 .130202 .12624 .125206 .128812 .137122 .148471 .160062 .168505 .172821 .174853 .178246 .185476 .195507 .204489 .209925 .214169 .221209 .233493 .25043 .268718 .283815 .294403 .304345 .318157 .337047 .35895 .383313 .412069 .448493 .496583 .557122 .630054 .713188 .801433 .886465 .95763 1 .997417 .945897 .858351 .765963 .692807 .64463 .609758 .574131 .534111 .497296 .473418 .463441 .459593 .451135 .433903 .412614 .395183 .386257 .383001 .380633 .376827 .372782 .369521 .365203 .356789 .343271 .327435 .314784 .309388 .310846 .313551 .311908 .304111 .29318 .282147 .272436 .264404 .259047 .256905 .256913 .255761 .250472 .240327 .228309 .218356 .21337 .213278 .215509 .216095 .212603 .206 .200312 .200726 .209438 .225524 .245748 .268356 .295135 .328921 .371221 .420204 .472409 .525327 .578116 .630386 .67981 .721398 .746984 .75147 .733265 .69828 .65682 .618475 .587278 .561568 .535948 .505822 .469332 .428981 .388511 .351107 .317386 .286435 .256864 .228597 .202712 .180544 .163514 .151803 .145301 .142946 .143028 .143768 .143725 .142232 .139277 .135175 .130146 .124468 .118467 .112761 .107925 .104157 .100865 .0973335 .0933243 .0893247 .0860598 .0836204 .0814011 .0784978 .0745773 .0701327 .0662958 .0640214 .0634871 .0639911 .0644609 .0640365 .062373 .0596358 .0562512 .0526651 .0492774 .0463493 .0440318 .0424349 .0418473 .042501 .044565 .0478029 .051619 .0553479 .0586131 .0614982 .0645345 .0683847 .073734 .0807908 .0894552 .0990916 .108821 .117955 .126654 .135944 .147202 .160847 .175494 .18764 .192955 .188216 .173403 .150776 .125184 .100663 .0798278 .0632021 .0503758 .0400706 .031455 .0239886 .017484 .012057 .00774522 .00459931 .00250677 .00123105 .000555783 .000222694 8.03804e-05 2.60674e-05 7.29653e-06 1.92163e-06 4.29592e-07 8.69115e-08 1.56574e-08 2.30409e-09 3.23914e-10 2.08184e-11 0 @DYNINFO element O fraction 1/2 type vdos vdos_egrid 0.00129996 0.080077536 vdos_density .000111624 .000648373 .00212966 .00424172 .0050446 .00362966 .00156625 .000439101 .000296968 .000917415 .00229384 .00405558 .00539403 .0057696 .0052053 .00428724 .00343862 .00260672 .0022174 .00294802 .00457086 .0063028 .00772453 .00913246 .0103131 .00980408 .00746948 .00595158 .00662155 .00786155 .00769736 .00613349 .00512168 .00621246 .0095284 .0137059 .0165751 .0174495 .0172385 .0162998 .013954 .0108301 .00934176 .0108316 .0142368 .0175402 .0192515 .0193969 .0187247 .0176808 .0163945 .0157837 .0166576 .0188326 .0217159 .0245106 .0259607 .0259942 .0257735 .0259117 .0256974 .0246704 .0233857 .0222525 .0217991 .0233905 .0282415 .0345426 .038772 .0387609 .0358346 .0325887 .0302895 .0293473 .0310195 .035784 .0411507 .0433317 .0414346 .0383182 .0370785 .0386108 .0415385 .0448783 .0482852 .0510209 .0517192 .0502813 .0480598 .0468611 .0473958 .0496026 .0528059 .0561041 .0584635 .0595202 .0597153 .0601379 .0615705 .0636688 .0652003 .0654159 .0651881 .0659109 .0684278 .0723999 .0764198 .0788997 .0795809 .0798281 .0808189 .0824392 .083998 .0856082 .088044 .0917959 .0968357 .102532 .108215 .112987 .11568 .115041 .111426 .10625 .101216 .0968981 .0928164 .0884211 .083923 .0797802 .0756954 .070824 .0652128 .0600907 .0568899 .0557304 .0554282 .0543537 .0518205 .0484006 .0451852 .0430816 .042368 .0430251 .044577 .046161 .0467389 .045779 .0433445 .0401529 .0371875 .0355429 .035816 .0378896 .0405355 .0421829 .0417308 .0395212 .0367115 .0351728 .0371963 .0465328 .066759 .101312 .150108 .208027 .266176 .315076 .348867 .36827 .379361 .38881 .399822 .410496 .416797 .418087 .419378 .428269 .448493 .475975 .503137 .526116 .549038 .57903 .619717 .668309 .720231 .773627 .830414 .890676 .947718 .987718 1 .980717 .937253 .882907 .830161 .786282 .752915 .726929 .702973 .675463 .641049 .598921 .551466 .502725 .45708 .417482 .385609 .361401 .343463 .330507 .321132 .315008 .311816 .310504 .308969 .304604 .295461 .281561 .264903 .247844 .231464 .214987 .196917 .176846 .15585 .135852 .118431 .10457 .0948146 .0901114 .0905963 .096223 .106078 .118871 .133747 .150146 .168024 .187085 .206465 .224893 .241479 .25598 .268837 .280602 .291337 .300664 .307774 .312022 .313557 .313248 .312741 .313407 .315898 .319864 .324238 .327531 .328418 .326351 .321948 .316619 .312115 .309584 .309141 .310025 .311647 .314429 .320182 .330993 .347085 .365716 .380625 .384432 .371726 .34243 .30024 .253117 .207736 .168483 .136296 .110545 .0891038 .0705947 .0541761 .0396551 .0274198 .0176459 .0104913 .00572343 .0028132 .00127119 .000509865 .000184241 5.9823e-05 1.67684e-05 4.4221e-06 9.90062e-07 2.00595e-07 3.61908e-08 5.33444e-09 7.53097e-10 5.00734e-11 0