NCMAT v4 # # DilutetiumSiliconPentaoxide (Lu2SiO5, monoclinic, SG-15 / C2/c) # # Crystal structure taken from: Gustafsson, T., Klintenberg, M., Derenzo, S. E., # Weber, M. J., Thomas, J. O., Acta Crystallographica Section C, vol. 57, # p. 668-669, 2001. https://www.crystallography.net/cod/2012009.html # DOI: https://dx.doi.org/10.1107/S0108270101005352 # # This crystal structure is also compatible with structure obtained from: # # https://www.materialsproject.org/materials/mp-16969 # https://www.crystallography.net/cod/2300211.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 SiLu2O5 taken from: # http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d016/mp-16969.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. # # Due to the low symmetry, we increase the dcutoff value slightly to keep the # number of hkl families more manageable: NCRYSTALMATCFG[dcutoff=0.3] # @CELL lengths 14.2774 6.6398 10.2465 angles 90 122.224 90 @SPACEGROUP 15 @ATOMPOSITIONS Lu .03734 .25593 .96705 Lu .96266 .74407 .03295 Lu .96266 .25593 .53295 Lu .03734 .74407 .46705 Lu .14093 .37735 .33638 Lu .85907 .62265 .66362 Lu .85907 .37735 .16362 Lu .14093 .62265 .83638 Si .81792 .09171 .69311 Si .18208 .90829 .30689 Si .68208 .59171 .80689 Si .31792 .40829 .19311 O .91117 .00618 .86201 O .08883 .99382 .13799 O .58883 .50618 .63799 O .41117 .49382 .36201 O .88016 .28834 .67623 O .11984 .71166 .32377 O .11984 .28834 .82377 O .88016 .71166 .17623 O .7023 .14896 .67684 O .2977 .85104 .32316 O .7977 .64896 .82316 O .2023 .35104 .17684 O .79842 .9289 .56298 O .20158 .0711 .43702 O .20158 .9289 .93702 O .79842 .0711 .06298 O .01773 .4034 .3975 O .98227 .5966 .6025 O .98227 .4034 .1025 O .01773 .5966 .8975 Lu .53734 .75593 .96705 Lu .46266 .24407 .03295 Lu .46266 .75593 .53295 Lu .53734 .24407 .46705 Lu .64093 .87735 .33638 Lu .35907 .12265 .66362 Lu .35907 .87735 .16362 Lu .64093 .12265 .83638 Si .31792 .59171 .69311 Si .68208 .40829 .30689 Si .18208 .09171 .80689 Si .81792 .90829 .19311 O .41117 .50618 .86201 O .58883 .49382 .13799 O .08883 .00618 .63799 O .91117 .99382 .36201 O .38016 .78834 .67623 O .61984 .21166 .32377 O .61984 .78834 .82377 O .38016 .21166 .17623 O .2023 .64896 .67684 O .7977 .35104 .32316 O .2977 .14896 .82316 O .7023 .85104 .17684 O .29842 .4289 .56298 O .70158 .5711 .43702 O .70158 .4289 .93702 O .29842 .5711 .06298 O .51773 .9034 .3975 O .48227 .0966 .6025 O .48227 .9034 .1025 O .51773 .0966 .8975 @DYNINFO element Si fraction 1/8 type vdos vdos_egrid .00449985 .130496 vdos_density .0549219 .0666549 .0828529 .0892094 .09604 .103016 .0989833 .0862021 .0872576 .114326 .126924 .125202 .0925294 .11878 .167851 .178185 .212751 .223667 .254172 .27331 .262488 .185767 .148322 .22111 .161022 .179298 .227659 .276253 .203164 .212893 .259722 .373564 .39931 .525843 .511151 .532944 .479392 .403383 .115814 .00962705 .0134694 .0983626 .221876 .341414 .401512 .476406 .511033 .575654 .447258 .38615 .394457 .383241 .332506 .15252 .151172 .229538 .299378 .37255 .35662 .356217 .310241 .316158 .221911 .186285 .157744 .109703 .112485 .117954 .0967874 .0788418 .0447738 .00909019 .000245483 .000833275 .0281468 .225485 .630827 .823518 .954175 .762106 .931413 1 .671266 .483566 .516385 .430306 .298095 .138849 .0581475 .0522118 .0557533 .0553383 .0452537 .0285394 .0166908 .0194633 .0345906 .0524066 .0366492 .0101397 .000797881 1.3809e-05 4.85799e-08 0r27 2.16403e-09 6.80389e-07 7.53564e-05 .0029568 .0416376 .217985 .465436 .510451 .471362 .558638 .70402 .810412 .805807 .701685 .643505 .615222 .55012 .433639 .368491 .529277 .829538 .971734 .930216 .850171 .761414 .658829 .591861 .500951 .355211 .231332 .16151 .122597 .0956323 .0742476 .0543538 .0340195 .016132 .00515723 .00100862 @DYNINFO element Lu fraction 2/8 type vdos vdos_egrid .00449985 .130496 vdos_density .171798 .236729 .336655 .408582 .484818 .616584 .776277 .831984 .812006 .901085 1 .948456 .641665 .556014 .731608 .663425 .633193 .604734 .521568 .474851 .433576 .316704 .345976 .551261 .403216 .361668 .221035 .114753 .0931796 .119449 .107804 .110979 .089353 .10239 .0735696 .0707438 .0625718 .0582995 .0196771 .00177479 .00279319 .0185986 .0308029 .0419326 .0429924 .0479585 .0439165 .0403984 .0267506 .0202616 .020294 .0207533 .0185474 .00970694 .0100664 .0144902 .0149249 .0134183 .0113299 .0126588 .0119219 .0130849 .0103962 .0100565 .00929985 .0055613 .004761 .0046901 .00308301 .00191138 .000956032 .00018711 4.98662e-06 5.78187e-06 .000201054 .00175138 .00524167 .00725567 .00843142 .00706698 .00900338 .0100181 .00738853 .00575382 .00642403 .0064743 .00580213 .00375095 .00264148 .00340762 .00434473 .00543351 .00580309 .00472541 .00309322 .0030205 .00397024 .00465139 .00287921 .000750332 5.79462e-05 9.98815e-07 3.51049e-09 0r27 4.35723e-12 1.37358e-09 1.52809e-07 6.06756e-06 8.81541e-05 .000498168 .00124082 .00163399 .00137179 .000910363 .000653206 .000611328 .000577267 .000413737 .000235861 .000158284 .000138249 .000113456 9.51252e-05 .000126476 .000200319 .000271782 .000333236 .000386902 .000400622 .00037407 .000353728 .000305483 .000214686 .000140303 .000103317 8.44809e-05 7.06678e-05 5.83118e-05 4.48445e-05 2.91201e-05 1.41641e-05 4.60463e-06 9.10272e-07 @DYNINFO element O fraction 5/8 type vdos vdos_egrid .00449985 .130496 vdos_density .0474277 .061064 .0808605 .0916078 .105655 .128743 .143679 .143201 .125456 .150525 .158252 .146979 .109515 .123319 .174113 .171565 .197569 .243824 .303854 .357602 .376174 .288281 .241259 .359488 .255469 .347881 .434243 .562966 .523045 .785248 .698965 .671302 .513909 .613415 .525098 .558019 .533089 .471857 .14846 .0130367 .0250929 .18764 .380744 .459084 .500835 .57032 .581255 .625853 .456952 .400381 .463811 .516236 .47368 .321363 .444745 .728626 .735567 .690068 .663127 .842038 .906389 1 .767154 .751327 .734275 .408068 .315299 .305704 .230984 .165322 .0833633 .0160149 .000426104 .000620368 .0212494 .177159 .501932 .637385 .72473 .602668 .775297 .871812 .639692 .488792 .535201 .494546 .401384 .245114 .160877 .192685 .232855 .281937 .291589 .227223 .148347 .180162 .332743 .495897 .330616 .0876712 .00679633 .000117236 4.12116e-07 0r27 2.94505e-09 9.27739e-07 .000103085 .00408005 .0587814 .325455 .777522 .962437 .767938 .523306 .410168 .391078 .368654 .299474 .247988 .227878 .204588 .161188 .133067 .1837 .283763 .332355 .322044 .299341 .270504 .233686 .208647 .175635 .123697 .0797623 .0551024 .0414642 .0321109 .0247719 .0180362 .0112399 .00531313 .00169488 .000330998