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HighNESS_DeuteratedGraphiteOxide_large_model_sg1_C18O3D2.ncmat
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NCMAT v7
#
# The cif file and the phonon density of states (PDOS) are provided by Marco
# Bernasconi and Debdipto Acharya from Università di Milano-Bicocca.
#
# The crystal structure C18O(OD)2 was verified with spglib to be self-consistent.
#
# This ncmat file is generated by Shuqi Xu on behalf of the Work Package 2 of the
# HighNESS project using the NCrystal internal tool NCMATComposer.
#
@CELL
lengths 7.4182 7.42086 9.32526
angles 86.8836 84.8406 60.0759
@SPACEGROUP
1
@ATOMPOSITIONS
C .099566 .004581 .445417
C .099759 .668333 .492465
C .103875 .332698 .496064
C .124049 .399733 .99637
C .126513 .06809 .947442
C .127254 .731385 .998606
C .210256 .447042 .498107
C .211403 .775956 .481982
C .212448 .116439 .482541
C .234583 .510059 .000333
C .235426 .180563 .993394
C .235874 .8397 .984884
C .428317 .340375 .505561
C .42937 .6693 .488813
C .429388 .001024 .492333
C .451061 .397578 .009683
C .451384 .737602 .000957
C .452809 .068686 .004174
C .534427 .44965 .502726
C .535659 .111888 .543869
C .540909 .783172 .490414
C .555626 .514433 .033633
C .562594 .180093 .012104
C .564602 .843332 .001368
C .759157 .333938 .524546
C .762536 .675519 .499992
C .767182 .002367 .504003
C .78644 .729096 .002107
C .787096 .071691 .006531
C .793032 .395038 .02526
C .871459 .109717 .493941
C .875022 .447806 .520104
C .875166 .779231 .495844
C .896747 .84259 .0376
C .897677 .174078 .993189
C .901047 .514407 .997851
D .022408 .187767 .750304
D .241745 .95099 .244961
D .38667 .096627 .729437
D .95087 .902769 .229548
O .096382 .020249 .284444
O .152163 .072259 .78816
O .518112 .098023 .701045
O .668942 .450411 .162892
O .806662 .385705 .66373
O .87873 .832016 .196082
@DYNINFO
# From PhononDOSAnalyser ("dos_GO_deuterated_large_no-symmetry.dat", atom with label "C")
element C
fraction 18/23
type vdos
vdos_egrid .0051432 .00563913 .00613507 .00663101 .00712694 .00762288
.00811882 .00861475 .00911069 .00960663 .0101026 .0105985 .0110944 .0115904
.0120863 .0125822 .0130782 .0135741 .0140701 .014566 .0150619 .0155579
.0160538 .0165497 .0170457 .0175416 .0180376 .0185335 .0190294 .0195254
.0200213 .0205172 .0210132 .0215091 .022005 .022501 .0229969 .0234929
.0239888 .0244847 .0249807 .0254766 .0259725 .0264685 .0269644 .0274604
.0279563 .0284522 .0289482 .0294441 .02994 .030436 .0309319 .0314278 .0319238
.0324197 .0329157 .0334116 .0339075 .0344035 .0348994 .0353953 .0358913
.0363872 .0368832 .0373791 .037875 .038371 .0388669 .0393628 .0398588
.0403547 .0408506 .0413466 .0418425 .0423385 .0428344 .0433303 .0438263
.0443222 .0448181 .0453141 .04581 .0463059 .0468019 .0472978 .0477938
.0482897 .0487856 .0492816 .0497775 .0502734 .0507694 .0512653 .0517613
.0522572 .0527531 .0532491 .053745 .0542409 .0547369 .0552328 .0557287
.0562247 .0567206 .0572166 .0577125 .0582084 .0587044 .0592003 .0596962
.0601922 .0606881 .0611841 .06168 .0621759 .0626719 .0631678 .0636637
.0641597 .0646556 .0651515 .0656475 .0661434 .0666394 .0671353 .0676312
.0681272 .0686231 .069119 .069615 .0701109 .0706069 .0711028 .0715987
.0720947 .0725906 .0730865 .0735825 .0740784 .0745743 .0750703 .0755662
.0760622 .0765581 .077054 .07755 .0780459 .0785418 .0790378 .0795337 .0800297
.0805256 .0810215 .0815175 .0820134 .0825093 .0830053 .0835012 .0839971
.0844931 .084989 .085485 .0859809 .0864768 .0869728 .0874687 .0879646
.0884606 .0889565 .0894524 .0899484 .0904443 .0909403 .0914362 .0919321
.0924281 .092924 .0934199 .0939159 .0944118 .0949078 .0954037 .0958996
.0963956 .0968915 .0973874 .0978834 .0983793 .0988752 .0993712 .0998671
.100363 .100859 .101355 .101851 .102347 .102843 .103339 .103835 .104331
.104826 .105322 .105818 .106314 .10681 .107306 .107802 .108298 .108794 .10929
.109786 .110282 .110778 .111274 .11177 .112266 .112761 .113257 .113753
.114249 .114745 .115241 .115737 .116233 .116729 .117225 .117721 .118217
.118713 .119209 .119705 .120201 .120696 .121192 .121688 .122184 .12268
.123176 .123672 .124168 .124664 .12516 .125656 .126152 .126648 .127144 .12764
.128136 .128631 .129127 .129623 .130119 .130615 .131111 .131607 .132103
.132599 .133095 .133591 .134087 .134583 .135079 .135575 .136071 .136566
.137062 .137558 .138054 .13855 .139046 .139542 .140038 .140534 .14103 .141526
.142022 .142518 .143014 .14351 .144006 .144501 .144997 .145493 .145989
.146485 .146981 .147477 .147973 .148469 .148965 .149461 .149957 .150453
.150949 .151445 .15194 .152436 .152932 .153428 .153924 .15442 .154916 .155412
.155908 .156404 .1569 .157396 .157892 .158388 .158884 .15938 .159875 .160371
.160867 .161363 .161859 .162355 .162851 .163347 .163843 .164339 .164835
.165331 .165827 .166323 .166819 .167315 .16781 .168306 .168802 .169298
.169794 .17029 .170786 .171282 .171778 .172274 .17277 .173266 .173762 .174258
.174754 .17525 .175745 .176241 .176737 .177233 .177729 .178225 .178721
.179217 .179713 .180209 .180705 .181201 .181697 .182193 .182689 .183185
.18368 .184176 .184672 .185168 .185664 .18616 .186656 .187152 .187648 .188144
.18864 .189136 .189632 .190128 .190624 .191119 .191615 .192111 .192607
.193103 .193599 .194095 .194591 .195087 .195583 .196079 .196575 .197071
.197567 .198063 .198559 .199054 .19955 .200046 .200542 .201038 .201534 .20203
.202526 .203022 .203518 .204014 .20451 .205006 .205502 .205998 .206494
.206989 .207485 .207981 .208477 .208973 .209469 .209965 .210461 .210957
.211453 .211949 .212445 .212941 .213437 .213933 .214429 .214924 .21542
.215916 .216412 .216908 .217404 .2179 .218396 .218892 .219388 .219884 .22038
.220876 .221372 .221868 .222364 .222859 .223355 .223851 .224347 .224843
.225339 .225835 .226331 .226827 .227323 .227819 .228315 .228811 .229307
.229803 .230299 .230794 .23129 .231786 .232282 .232778 .233274 .23377 .234266
.234762 .235258 .235754 .23625 .236746 .237242 .237738 .238233 .238729
.239225 .239721 .240217 .240713 .241209 .241705 .242201 .242697 .243193
.243689 .244185 .244681 .245177 .245673 .246168 .246664 .24716 .247656
.248152 .248648 .249144 .24964 .250136 .250632 .251128 .251624 .25212 .252616
.253112 .253608 .254103 .254599 .255095 .255591 .256087 .256583 .257079
.257575 .258071 .258567 .259063 .259559 .260055 .260551 .261047 .261543
.262038 .262534 .26303 .263526 .264022 .264518 .265014 .26551 .266006 .266502
.266998 .267494 .26799 .268486 .268982 .269478 .269973 .270469 .270965
.271461 .271957 .272453 .272949 .273445 .273941 .274437 .274933 .275429
.275925 .276421 .276917 .277412 .277908 .278404 .2789 .279396 .279892 .280388
.280884 .28138 .281876 .282372 .282868 .283364 .28386 .284356 .284852 .285347
.285843 .286339 .286835 .287331 .287827 .288323 .288819 .289315 .289811
.290307 .290803 .291299 .291795 .292291 .292787 .293282 .293778 .294274
.29477 .295266 .295762 .296258 .296754 .29725 .297746 .298242 .298738 .299234
.29973 .300226 .300722 .301217 .301713 .302209 .302705 .303201 .303697
.304193 .304689 .305185 .305681 .306177 .306673 .307169 .307665 .308161
.308657 .309152 .309648 .310144 .31064 .311136 .311632 .312128 .312624 .31312
.313616 .314112 .314608 .315104 .3156 .316096 .316592 .317087 .317583 .318079
.318575 .319071 .319567 .320063 .320559 .321055 .321551 .322047 .322543
.323039 .323535 .324031
vdos_density .000101009 .00013864 .000169746 .000210728 .000257114 .000286264
.000292016 .000275004 .000278389 .000342958 .000398327 .000359502 .000319659
.000347407 .000397615 .00034842 .000294112 .000316395 .000384101 .000436546
.000488363 .000462777 .000357045 .000321847 .000383574 .000376371 .000323999
.000285859 .000258681 .000245689 .00031614 .000400667 .000324145 .000300559
.000324635 .000327215 .000371207 .000354865 .000295118 .000245526 .000243476
.000291662 .000311507 .000301836 .000328969 .00036496 .000457923 .000439404
.000382005 .00039726 .00042736 .000477159 .000453461 .000445609 .000461828
.000435885 .000343275 .000298232 .000288736 .00031446 .000355304 .000371093
.000370559 .000390682 .000409235 .00039824 .000347583 .000317741 .000336197
.000355296 .000336077 .000289298 .000284295 .000301901 .000360273 .000414396
.000484248 .000519456 .000530686 .000500186 .000468739 .000464898 .000465932
.000486048 .000525188 .00056664 .000611083 .000603526 .000572531 .000583743
.00056339 .000565397 .00061819 .000599897 .000565809 .000561862 .00067898
.000746922 .000671567 .000569889 .000424446 .000548717 .000711471 .000692043
.000675354 .000498678 .000522886 .000609796 .000554647 .000553817 .000637632
.000761635 .000761986 .000699135 .000614239 .000580951 .000704458 .00088046
.000796961 .000591745 .000491781 .000444267 .000433909 .000496964 .000503468
.000504828 .000528042 .000548703 .000639295 .000719843 .000771787 .00082393
.000733326 .000682713 .000671864 .000760482 .000825388 .000807112 .000885782
.00100739 .00101798 .00100306 .000942873 .000958622 .00101063 .00100702
.000979383 .00102678 .00115839 .00111599 .00101919 .00104868 .00109351
.00109436 .00106466 .00103691 .00105473 .00101444 .00104835 .00108696
.0010897 .00100062 .000962597 .000843508 .000811844 .000891288 .00107667
.00108632 .00108792 .00107553 .000973132 .00090919 .00098948 .00102722
.000959165 .000971287 .00114686 .00117519 .000967575 .000894195 .000958678
.00102703 .00101709 .00101639 .00104198 .00103562 .000959317 .000936542
.00111087 .00138039 .00137699 .00108011 .000760428 .000767817 .000898776
.00102545 .00130631 .00147716 .00084638 .000556085 .000702071 .000894687
.000706033 .000660748 .000869479 .000881576 .000740521 .000754494 .000778074
.000640489 .0006533 .000596693 .000507336 .000530585 .000577025 .000641067
.000685709 .000629099 .000510657 .000447113 .000402953 .000409264 .000431146
.000366074 .000281506 .000269043 .000244052 .000286676 .00034117 .000429878
.000522346 .000460868 .000343892 .000342844 .000352241 .000289446 .000214207
.000214703 .000246337 .000227594 .000165885 .000136333 .000148973 .000199006
.000204806 .000238124 .000318143 .000361838 .000322509 .000322588 .000360423
.000382788 .000402731 .000474362 .000483444 .000431218 .000417577 .000419729
.000471961 .000405926 .000326557 .000319777 .000309893 .000226854 .000263566
.000386742 .000442677 .000486378 .000439632 .000397672 .000457334 .000433913
.000436982 .000608376 .000660576 .000524455 .000467637 .000542373 .000528351
.000477047 .000486673 .000507036 .000457103 .000470081 .000498291 .000436935
.00047336 .000451039 .000480633 .000572773 .00054365 .000486566 .000557389
.00063311 .000600909 .000542198 .000547548 .000535888 .000618753 .000698146
.000692779 .000692714 .000686477 .000826955 .000816595 .000738977 .000677073
.000755849 .000699819 .000476484 .000564505 .000700954 .000588686 .000508351
.000513142 .000549355 .000524191 .000655863 .00100336 .00108829 .000775397
.00066598 .000677114 .000705646 .000940151 .0011951 .000956144 .00105261
.00145521 .00153662 .00116628 .000961663 .000867667 .00110377 .00130063
.00134666 .00122983 .00107038 .000789796 .000626019 .000835909 .00112937
.00123312 .000840746 .000632792 .000851758 .000885912 .000860779 .000991226
.0012498 .00119172 .00125863 .00136889 .00106955 .000586377 .000590649
.0008748 .000835681 .00069025 .000624002 .000573383 .000531782 .000608483
.000682289 .000778869 .00096314 .00100384 .000738437 .000609134 .000924635
.00106997 .000858353 .000498751 .000347932 .000413286 .000553024 .000848083
.000843754 .000465926 .000326806 .000438889 .00070189 .00108549 .0010159
.000572859 .000435183 .000415706 .000255612 .000214113 .00050243 .000856019
.000798624 .00039779 .000268142 .000419947 .000522931 .000481142 .00040577
.000190339 6.75385e-05 4.25438e-05 5.11003e-05 4.27518e-05 3.72252e-05
4.58274e-05 4.00206e-05 3.52602e-05 1.59981e-05 2.12996e-06 7.13098e-08
4.67647e-10 4.87365e-13 7.34384e-17 1.54556e-21 4.48342e-27 1.78227e-33
9.67938e-41 7.16921e-49 7.23262e-58 9.93022e-68 1.85425e-78 1.99899e-88
1.95196e-88r142 1.952e-88 2.31402e-81 1.80123e-70 1.91312e-60 2.77606e-51
5.51165e-43 1.49989e-35 5.6063e-29 2.88564e-23 2.05132e-18 2.021e-14
2.77041e-11 5.30761e-09 1.4281e-07 5.43046e-07 2.95114e-07 2.35857e-08
2.9962e-10 7.01491e-13 3.32406e-16 2.39692e-15 5.22915e-12 1.54946e-09
6.23598e-08 3.409e-07 2.53126e-07 2.55326e-08 8.45233e-10 2.63121e-08
1.94243e-07 2.0182e-07 3.09804e-08 8.79616e-10 7.82479e-12 2.06951e-14
9.8514e-18 7.00998e-22 7.13133e-27 1.01986e-32 2.02976e-39 5.58226e-47
2.11038e-55 1.09257e-64 7.72435e-75 7.46181e-86 1.95196e-88r20 1.97563e-88
7.86867e-79 3.55196e-68 2.17823e-58 1.81529e-49 2.05666e-41 3.16881e-34
6.64234e-28 1.89495e-22 7.3596e-18 3.89258e-14 2.80455e-11 2.75304e-09
3.68274e-08 6.71378e-08
@DYNINFO
# From PhononDOSAnalyser ("dos_GO_deuterated_large_no-symmetry.dat", atom with label "D")
element D
fraction 2/23
type vdos
vdos_egrid .0051432 .00563913 .00613507 .00663101 .00712694 .00762288
.00811882 .00861475 .00911069 .00960663 .0101026 .0105985 .0110944 .0115904
.0120863 .0125822 .0130782 .0135741 .0140701 .014566 .0150619 .0155579
.0160538 .0165497 .0170457 .0175416 .0180376 .0185335 .0190294 .0195254
.0200213 .0205172 .0210132 .0215091 .022005 .022501 .0229969 .0234929
.0239888 .0244847 .0249807 .0254766 .0259725 .0264685 .0269644 .0274604
.0279563 .0284522 .0289482 .0294441 .02994 .030436 .0309319 .0314278 .0319238
.0324197 .0329157 .0334116 .0339075 .0344035 .0348994 .0353953 .0358913
.0363872 .0368832 .0373791 .037875 .038371 .0388669 .0393628 .0398588
.0403547 .0408506 .0413466 .0418425 .0423385 .0428344 .0433303 .0438263
.0443222 .0448181 .0453141 .04581 .0463059 .0468019 .0472978 .0477938
.0482897 .0487856 .0492816 .0497775 .0502734 .0507694 .0512653 .0517613
.0522572 .0527531 .0532491 .053745 .0542409 .0547369 .0552328 .0557287
.0562247 .0567206 .0572166 .0577125 .0582084 .0587044 .0592003 .0596962
.0601922 .0606881 .0611841 .06168 .0621759 .0626719 .0631678 .0636637
.0641597 .0646556 .0651515 .0656475 .0661434 .0666394 .0671353 .0676312
.0681272 .0686231 .069119 .069615 .0701109 .0706069 .0711028 .0715987
.0720947 .0725906 .0730865 .0735825 .0740784 .0745743 .0750703 .0755662
.0760622 .0765581 .077054 .07755 .0780459 .0785418 .0790378 .0795337 .0800297
.0805256 .0810215 .0815175 .0820134 .0825093 .0830053 .0835012 .0839971
.0844931 .084989 .085485 .0859809 .0864768 .0869728 .0874687 .0879646
.0884606 .0889565 .0894524 .0899484 .0904443 .0909403 .0914362 .0919321
.0924281 .092924 .0934199 .0939159 .0944118 .0949078 .0954037 .0958996
.0963956 .0968915 .0973874 .0978834 .0983793 .0988752 .0993712 .0998671
.100363 .100859 .101355 .101851 .102347 .102843 .103339 .103835 .104331
.104826 .105322 .105818 .106314 .10681 .107306 .107802 .108298 .108794 .10929
.109786 .110282 .110778 .111274 .11177 .112266 .112761 .113257 .113753
.114249 .114745 .115241 .115737 .116233 .116729 .117225 .117721 .118217
.118713 .119209 .119705 .120201 .120696 .121192 .121688 .122184 .12268
.123176 .123672 .124168 .124664 .12516 .125656 .126152 .126648 .127144 .12764
.128136 .128631 .129127 .129623 .130119 .130615 .131111 .131607 .132103
.132599 .133095 .133591 .134087 .134583 .135079 .135575 .136071 .136566
.137062 .137558 .138054 .13855 .139046 .139542 .140038 .140534 .14103 .141526
.142022 .142518 .143014 .14351 .144006 .144501 .144997 .145493 .145989
.146485 .146981 .147477 .147973 .148469 .148965 .149461 .149957 .150453
.150949 .151445 .15194 .152436 .152932 .153428 .153924 .15442 .154916 .155412
.155908 .156404 .1569 .157396 .157892 .158388 .158884 .15938 .159875 .160371
.160867 .161363 .161859 .162355 .162851 .163347 .163843 .164339 .164835
.165331 .165827 .166323 .166819 .167315 .16781 .168306 .168802 .169298
.169794 .17029 .170786 .171282 .171778 .172274 .17277 .173266 .173762 .174258
.174754 .17525 .175745 .176241 .176737 .177233 .177729 .178225 .178721
.179217 .179713 .180209 .180705 .181201 .181697 .182193 .182689 .183185
.18368 .184176 .184672 .185168 .185664 .18616 .186656 .187152 .187648 .188144
.18864 .189136 .189632 .190128 .190624 .191119 .191615 .192111 .192607
.193103 .193599 .194095 .194591 .195087 .195583 .196079 .196575 .197071
.197567 .198063 .198559 .199054 .19955 .200046 .200542 .201038 .201534 .20203
.202526 .203022 .203518 .204014 .20451 .205006 .205502 .205998 .206494
.206989 .207485 .207981 .208477 .208973 .209469 .209965 .210461 .210957
.211453 .211949 .212445 .212941 .213437 .213933 .214429 .214924 .21542
.215916 .216412 .216908 .217404 .2179 .218396 .218892 .219388 .219884 .22038
.220876 .221372 .221868 .222364 .222859 .223355 .223851 .224347 .224843
.225339 .225835 .226331 .226827 .227323 .227819 .228315 .228811 .229307
.229803 .230299 .230794 .23129 .231786 .232282 .232778 .233274 .23377 .234266
.234762 .235258 .235754 .23625 .236746 .237242 .237738 .238233 .238729
.239225 .239721 .240217 .240713 .241209 .241705 .242201 .242697 .243193
.243689 .244185 .244681 .245177 .245673 .246168 .246664 .24716 .247656
.248152 .248648 .249144 .24964 .250136 .250632 .251128 .251624 .25212 .252616
.253112 .253608 .254103 .254599 .255095 .255591 .256087 .256583 .257079
.257575 .258071 .258567 .259063 .259559 .260055 .260551 .261047 .261543
.262038 .262534 .26303 .263526 .264022 .264518 .265014 .26551 .266006 .266502
.266998 .267494 .26799 .268486 .268982 .269478 .269973 .270469 .270965
.271461 .271957 .272453 .272949 .273445 .273941 .274437 .274933 .275429
.275925 .276421 .276917 .277412 .277908 .278404 .2789 .279396 .279892 .280388
.280884 .28138 .281876 .282372 .282868 .283364 .28386 .284356 .284852 .285347
.285843 .286339 .286835 .287331 .287827 .288323 .288819 .289315 .289811
.290307 .290803 .291299 .291795 .292291 .292787 .293282 .293778 .294274
.29477 .295266 .295762 .296258 .296754 .29725 .297746 .298242 .298738 .299234
.29973 .300226 .300722 .301217 .301713 .302209 .302705 .303201 .303697
.304193 .304689 .305185 .305681 .306177 .306673 .307169 .307665 .308161
.308657 .309152 .309648 .310144 .31064 .311136 .311632 .312128 .312624 .31312
.313616 .314112 .314608 .315104 .3156 .316096 .316592 .317087 .317583 .318079
.318575 .319071 .319567 .320063 .320559 .321055 .321551 .322047 .322543
.323039 .323535 .324031
vdos_density 1.92575e-05 2.72858e-05 3.67595e-05 5.27146e-05 7.18821e-05
8.22017e-05 8.26453e-05 7.97444e-05 8.26929e-05 .000108855 .000132525
.000124997 .000109588 .000114562 .000130595 .000119119 .000113523 .000141674
.000208538 .000261994 .000312588 .000348672 .000288743 .00028725 .000358601
.00034607 .000309456 .000334434 .000393874 .000349803 .000565489 .000969708
.000722547 .000531714 .00052425 .000458262 .000494673 .000543494 .000448298
.000286072 .000345331 .000611355 .000611757 .000511429 .000571053 .000615416
.00083176 .000740723 .000708692 .000966744 .001437 .00195263 .00166748
.0012337 .000887234 .000609978 .000390486 .00030029 .000321528 .000392811
.000497787 .000602777 .000629167 .000602841 .000576301 .000537182 .000394563
.000296533 .000350754 .000378703 .00032351 .000233672 .000201282 .000211957
.000222012 .00022068 .00021544 .000205837 .000209445 .000184619 .000164552
.000156622 .000149755 .000144735 .000151987 .000183125 .000253321 .000296677
.000265661 .000243456 .000264292 .000467273 .0012 .00256955 .00310536
.00166963 .000904058 .000700099 .000434358 .000269283 .000172657 .000169455
.000204398 .000191317 .000181639 .000157549 .000205953 .000258996 .000289032
.000494781 .00097708 .00192674 .00346246 .00499226 .0051304 .00416117
.00267443 .00194438 .00105738 .00045228 .000233203 .000173255 .0001475
.000146604 .000133416 .00011406 .000100539 8.98008e-05 9.03856e-05
9.84159e-05 .000107821 .000123263 .000115336 .000107054 .000105163 .000120039
.000138502 .000139897 .000153102 .000169217 .000160696 .000154565 .000145354
.000135095 .00012918 .000129557 .000131465 .000139461 .00015327 .000137805
.000115684 .000121718 .000139623 .000152701 .000166138 .000160109 .000153925
.000159875 .000188691 .000190333 .000179339 .00016727 .000157598 .000144099
.000148334 .000150727 .000188814 .000208963 .000212556 .000204387 .000178513
.000185285 .000205496 .000183076 .000156564 .00015361 .000186416 .000210033
.000209553 .000225314 .000234648 .000235814 .000217598 .000218048 .000237528
.000230675 .000211084 .000186287 .000204671 .000273662 .000331833 .00033162
.000302223 .000336395 .000404218 .000466137 .000483405 .000521741 .000471877
.000427234 .000466867 .000557814 .000561878 .000462764 .000516696 .000564691
.000619824 .000804529 .000954096 .000908159 .000900188 .000817176 .000760352
.000841709 .00118052 .00152328 .00143672 .00125838 .00103591 .000918526
.000895326 .000885119 .000922367 .000769652 .000456986 .000374619 .000489534
.000930834 .00156792 .00236437 .00334361 .00274837 .00171337 .00226369
.00277342 .00226807 .00164579 .00226007 .00299465 .00301947 .00172527
.000640251 .000463339 .000487635 .000438668 .000491269 .000650861 .000737802
.000615763 .000505583 .000548659 .000625685 .000617191 .000647783 .000663177
.000549659 .000408745 .000329484 .000303908 .000214847 .00014655 .000134314
.000118299 9.69426e-05 .000124966 .00018362 .000222971 .000224976 .000209429
.000221469 .000272611 .000256898 .000254171 .000330319 .000315566 .000250266
.000250998 .000263142 .000203017 .000168887 .000179025 .000172665 .000136073
.000122336 .000125386 .000110677 .000109833 9.74335e-05 9.15542e-05
.000107349 .000105379 8.62364e-05 9.01748e-05 9.80621e-05 9.13429e-05
7.99153e-05 8.07141e-05 7.60529e-05 8.55087e-05 8.80615e-05 7.9923e-05
7.68771e-05 6.35915e-05 6.71824e-05 6.5007e-05 5.47399e-05 5.62054e-05
8.4011e-05 7.54038e-05 3.26974e-05 2.12588e-05 2.05718e-05 1.93799e-05
2.2965e-05 2.50234e-05 2.63076e-05 2.60659e-05 3.5204e-05 5.55786e-05
5.26132e-05 2.76796e-05 2.05918e-05 2.1417e-05 2.61906e-05 4.06783e-05
4.79426e-05 2.34057e-05 1.20163e-05 1.50641e-05 1.84692e-05 1.40417e-05
8.95717e-06 7.07661e-06 8.38789e-06 8.97331e-06 8.57966e-06 7.56753e-06
6.64962e-06 5.08451e-06 3.92012e-06 5.04832e-06 6.90878e-06 7.06871e-06
4.08694e-06 1.87316e-06 2.0839e-06 2.35079e-06 2.89747e-06 3.95544e-06
5.48655e-06 5.28985e-06 5.6351e-06 6.17283e-06 4.81739e-06 2.70816e-06
2.21743e-06 3.01832e-06 2.96973e-06 2.36528e-06 1.86678e-06 1.36176e-06
1.05682e-06 1.15636e-06 1.27959e-06 1.58412e-06 1.95887e-06 1.77702e-06
1.15036e-06 6.71786e-07 7.3001e-07 9.30995e-07 9.08812e-07 6.20027e-07
3.92752e-07 3.95608e-07 5.79367e-07 1.15604e-06 1.30871e-06 6.98271e-07
4.56768e-07 6.43045e-07 1.21613e-06 2.12683e-06 2.09399e-06 1.03147e-06
6.56486e-07 6.09146e-07 3.77599e-07 4.67312e-07 1.38167e-06 2.08309e-06
1.54823e-06 6.53337e-07 3.89527e-07 5.62021e-07 7.55538e-07 7.09355e-07
5.71016e-07 3.24981e-07 1.84643e-07 1.54499e-07 2.13521e-07 1.86552e-07
1.7559e-07 2.22329e-07 1.99388e-07 1.797e-07 8.21369e-08 1.10181e-08
3.71152e-10 2.44312e-12 2.55184e-15 3.85086e-19 8.11279e-24 2.3553e-29
9.36898e-36 5.09089e-43 3.77234e-51 3.80742e-60 5.22935e-70 9.7676e-81
2.14161e-88 2.14136e-88r142 2.63013e-88 3.14401e-77 2.46462e-66 2.6354e-56
3.84866e-47 7.68765e-39 2.10394e-31 7.90629e-25 4.08986e-19 2.92126e-14
2.89136e-10 3.98178e-07 7.66394e-05 .00207162 .00790799 .00430122 .000340689
4.18103e-06 9.10283e-09 3.99582e-12 3.99802e-11 8.62204e-08 2.52433e-05
.00100348 .00541632 .00396977 .000395212 3.37592e-05 .00150741 .0111378
.0116314 .00181339 5.36341e-05 5.03325e-07 1.37094e-09 6.68627e-13
4.88611e-17 5.10544e-22 7.48328e-28 1.52154e-34 4.26022e-42 1.63448e-50
8.563e-60 6.11192e-70 5.93368e-81 2.14136e-88r20 1.09673e-84 3.66076e-73
1.65937e-62 1.02174e-52 8.54733e-44 9.71793e-36 1.5021e-28 3.15753e-22
9.02895e-17 3.51327e-12 1.86061e-08 1.34155e-05 .00131711 .0176102 .032069
@DYNINFO
# From PhononDOSAnalyser ("dos_GO_deuterated_large_no-symmetry.dat", atom with label "O")
element O
fraction 3/23
type vdos
vdos_egrid .0051432 .00563913 .00613507 .00663101 .00712694 .00762288
.00811882 .00861475 .00911069 .00960663 .0101026 .0105985 .0110944 .0115904
.0120863 .0125822 .0130782 .0135741 .0140701 .014566 .0150619 .0155579
.0160538 .0165497 .0170457 .0175416 .0180376 .0185335 .0190294 .0195254
.0200213 .0205172 .0210132 .0215091 .022005 .022501 .0229969 .0234929
.0239888 .0244847 .0249807 .0254766 .0259725 .0264685 .0269644 .0274604
.0279563 .0284522 .0289482 .0294441 .02994 .030436 .0309319 .0314278 .0319238
.0324197 .0329157 .0334116 .0339075 .0344035 .0348994 .0353953 .0358913
.0363872 .0368832 .0373791 .037875 .038371 .0388669 .0393628 .0398588
.0403547 .0408506 .0413466 .0418425 .0423385 .0428344 .0433303 .0438263
.0443222 .0448181 .0453141 .04581 .0463059 .0468019 .0472978 .0477938
.0482897 .0487856 .0492816 .0497775 .0502734 .0507694 .0512653 .0517613
.0522572 .0527531 .0532491 .053745 .0542409 .0547369 .0552328 .0557287
.0562247 .0567206 .0572166 .0577125 .0582084 .0587044 .0592003 .0596962
.0601922 .0606881 .0611841 .06168 .0621759 .0626719 .0631678 .0636637
.0641597 .0646556 .0651515 .0656475 .0661434 .0666394 .0671353 .0676312
.0681272 .0686231 .069119 .069615 .0701109 .0706069 .0711028 .0715987
.0720947 .0725906 .0730865 .0735825 .0740784 .0745743 .0750703 .0755662
.0760622 .0765581 .077054 .07755 .0780459 .0785418 .0790378 .0795337 .0800297
.0805256 .0810215 .0815175 .0820134 .0825093 .0830053 .0835012 .0839971
.0844931 .084989 .085485 .0859809 .0864768 .0869728 .0874687 .0879646
.0884606 .0889565 .0894524 .0899484 .0904443 .0909403 .0914362 .0919321
.0924281 .092924 .0934199 .0939159 .0944118 .0949078 .0954037 .0958996
.0963956 .0968915 .0973874 .0978834 .0983793 .0988752 .0993712 .0998671
.100363 .100859 .101355 .101851 .102347 .102843 .103339 .103835 .104331
.104826 .105322 .105818 .106314 .10681 .107306 .107802 .108298 .108794 .10929
.109786 .110282 .110778 .111274 .11177 .112266 .112761 .113257 .113753
.114249 .114745 .115241 .115737 .116233 .116729 .117225 .117721 .118217
.118713 .119209 .119705 .120201 .120696 .121192 .121688 .122184 .12268
.123176 .123672 .124168 .124664 .12516 .125656 .126152 .126648 .127144 .12764
.128136 .128631 .129127 .129623 .130119 .130615 .131111 .131607 .132103
.132599 .133095 .133591 .134087 .134583 .135079 .135575 .136071 .136566
.137062 .137558 .138054 .13855 .139046 .139542 .140038 .140534 .14103 .141526
.142022 .142518 .143014 .14351 .144006 .144501 .144997 .145493 .145989
.146485 .146981 .147477 .147973 .148469 .148965 .149461 .149957 .150453
.150949 .151445 .15194 .152436 .152932 .153428 .153924 .15442 .154916 .155412
.155908 .156404 .1569 .157396 .157892 .158388 .158884 .15938 .159875 .160371
.160867 .161363 .161859 .162355 .162851 .163347 .163843 .164339 .164835
.165331 .165827 .166323 .166819 .167315 .16781 .168306 .168802 .169298
.169794 .17029 .170786 .171282 .171778 .172274 .17277 .173266 .173762 .174258
.174754 .17525 .175745 .176241 .176737 .177233 .177729 .178225 .178721
.179217 .179713 .180209 .180705 .181201 .181697 .182193 .182689 .183185
.18368 .184176 .184672 .185168 .185664 .18616 .186656 .187152 .187648 .188144
.18864 .189136 .189632 .190128 .190624 .191119 .191615 .192111 .192607
.193103 .193599 .194095 .194591 .195087 .195583 .196079 .196575 .197071
.197567 .198063 .198559 .199054 .19955 .200046 .200542 .201038 .201534 .20203
.202526 .203022 .203518 .204014 .20451 .205006 .205502 .205998 .206494
.206989 .207485 .207981 .208477 .208973 .209469 .209965 .210461 .210957
.211453 .211949 .212445 .212941 .213437 .213933 .214429 .214924 .21542
.215916 .216412 .216908 .217404 .2179 .218396 .218892 .219388 .219884 .22038
.220876 .221372 .221868 .222364 .222859 .223355 .223851 .224347 .224843
.225339 .225835 .226331 .226827 .227323 .227819 .228315 .228811 .229307
.229803 .230299 .230794 .23129 .231786 .232282 .232778 .233274 .23377 .234266
.234762 .235258 .235754 .23625 .236746 .237242 .237738 .238233 .238729
.239225 .239721 .240217 .240713 .241209 .241705 .242201 .242697 .243193
.243689 .244185 .244681 .245177 .245673 .246168 .246664 .24716 .247656
.248152 .248648 .249144 .24964 .250136 .250632 .251128 .251624 .25212 .252616
.253112 .253608 .254103 .254599 .255095 .255591 .256087 .256583 .257079
.257575 .258071 .258567 .259063 .259559 .260055 .260551 .261047 .261543
.262038 .262534 .26303 .263526 .264022 .264518 .265014 .26551 .266006 .266502
.266998 .267494 .26799 .268486 .268982 .269478 .269973 .270469 .270965
.271461 .271957 .272453 .272949 .273445 .273941 .274437 .274933 .275429
.275925 .276421 .276917 .277412 .277908 .278404 .2789 .279396 .279892 .280388
.280884 .28138 .281876 .282372 .282868 .283364 .28386 .284356 .284852 .285347
.285843 .286339 .286835 .287331 .287827 .288323 .288819 .289315 .289811
.290307 .290803 .291299 .291795 .292291 .292787 .293282 .293778 .294274
.29477 .295266 .295762 .296258 .296754 .29725 .297746 .298242 .298738 .299234
.29973 .300226 .300722 .301217 .301713 .302209 .302705 .303201 .303697
.304193 .304689 .305185 .305681 .306177 .306673 .307169 .307665 .308161
.308657 .309152 .309648 .310144 .31064 .311136 .311632 .312128 .312624 .31312
.313616 .314112 .314608 .315104 .3156 .316096 .316592 .317087 .317583 .318079
.318575 .319071 .319567 .320063 .320559 .321055 .321551 .322047 .322543
.323039 .323535 .324031
vdos_density .000144616 .000204955 .000269803 .000369955 .000478569 .000534167
.000533962 .000495263 .00049598 .000656414 .000790663 .000738434 .000662037
.000723896 .000855652 .000779122 .000720444 .000870894 .00122631 .00155302
.00190254 .00202446 .00158092 .00148244 .00180407 .00180627 .00169519
.00157232 .00151952 .00146971 .00194758 .00262164 .00206814 .00198648
.00225847 .00227173 .00260717 .00254448 .00201231 .00145634 .00171095
.00271853 .00268249 .00256276 .00286708 .00279944 .00371489 .00305807
.00212016 .00215616 .0027327 .0037518 .00380941 .00344234 .00308744 .00251911
.00176393 .00137743 .00135848 .00152093 .00176385 .00186508 .00180533
.00177896 .00174275 .00162062 .00130447 .00116827 .00147533 .00172382
.00174266 .00140229 .00116612 .00118455 .00125604 .00135259 .00145598
.00153139 .00165572 .00142456 .00123965 .00112504 .00101469 .000953063
.000968969 .00101842 .00107203 .000983553 .000845932 .000810115 .00079933
.000855079 .0010463 .00118327 .00119229 .000996205 .00117174 .00140047
.0012658 .00104908 .000658363 .000721072 .00100528 .000992418 .000987116
.000678482 .000773653 .000872689 .000656504 .000557551 .000606366 .000718343
.000808684 .000882955 .000859392 .000803779 .000871514 .00104347 .000954412
.000655381 .000456088 .000353138 .000318194 .000358323 .00036988 .000376747
.000382443 .000374651 .00044148 .000542375 .000661809 .000740352 .000626028
.000553854 .000534642 .000631136 .000756846 .000760512 .000806598 .000882013
.000850608 .000797782 .000674404 .000580857 .000552711 .000524613 .000507651
.000563585 .000650814 .00059533 .000479624 .000532886 .0006662 .000800578
.000892679 .000898369 .000789066 .000703274 .000792955 .000874186 .000816323
.000623325 .000483034 .0004211 .0004137 .000522052 .00072416 .000750785
.000781287 .000795349 .000732918 .000616484 .000696703 .000816004 .000737689
.00070104 .000785984 .000749244 .000614399 .000581887 .000671452 .000741897
.00078454 .000848083 .000787934 .000690267 .000619898 .000591729 .000704224
.000946244 .00100016 .000734846 .000485108 .000461653 .000492476 .000545375
.000717531 .000766595 .000456608 .000370374 .000445511 .000581292 .000569912
.000561488 .00082237 .000860088 .000648958 .0006183 .000625929 .000472655
.000460011 .000389791 .00032209 .000361367 .000406247 .000519879 .000565367
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2.85315e-05 2.25527e-05 3.01321e-05 4.89943e-05 6.34822e-05 6.91231e-05
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4.62307e-05 4.66142e-05 3.99147e-05 3.84501e-05 3.9427e-05 3.65412e-05
3.61342e-05 3.17169e-05 3.21502e-05 3.5814e-05 3.58101e-05 3.21683e-05
3.71519e-05 4.24442e-05 4.53176e-05 4.73357e-05 4.75558e-05 4.42565e-05
4.89723e-05 4.98218e-05 4.76079e-05 5.63631e-05 8.46545e-05 .000137294
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1.29274e-05 1.49394e-05 1.19065e-05 8.90063e-06 6.47219e-06 5.44395e-06
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2.63388e-06 2.13925e-06 1.69841e-06 1.50544e-06 1.92367e-06 2.29428e-06
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1.51573e-06 1.6318e-06 1.47639e-06 1.23806e-06 5.31394e-07 1.74749e-07
1.25297e-07 1.71569e-07 1.51606e-07 1.49434e-07 1.94572e-07 1.79434e-07
1.66731e-07 7.65041e-08 1.02718e-08 3.46056e-10 2.27439e-12 2.37116e-15
3.57271e-19 7.51798e-24 2.18063e-29 8.66795e-36 4.70735e-43 3.48636e-51
3.51726e-60 4.82896e-70 9.01676e-81 1.96924e-88 1.969e-88r142 2.01606e-88
3.02563e-78 2.37153e-67 2.53554e-57 3.70236e-48 7.39436e-40 2.0234e-32
7.60229e-26 3.93181e-20 2.80777e-15 2.77843e-11 3.82543e-08 7.36131e-06
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5.26654e-06 4.94453e-08 1.34715e-10 6.56992e-14 4.80051e-18 5.01518e-23
7.34993e-29 1.49423e-35 4.18332e-43 1.60476e-51 8.4071e-61 6.00052e-71
5.82525e-82 1.969e-88r20 9.89161e-86 3.29571e-74 1.49389e-63 9.19809e-54
7.69452e-45 8.74816e-37 1.35219e-29 2.84227e-23 8.12736e-18 3.16236e-13
1.67475e-09 1.2075e-06 .000118545 .001585 .00288628