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HighNESS_GraphiteOxideWater_sg1_C8O3H2-H2O.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 C8O(OH)2-H2O 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 4.97033 4.99732 12.333
angles 88.7528 87.1327 60.2198
@SPACEGROUP
1
@ATOMPOSITIONS
C .089236 .53663 .010267
C .098851 .026477 .97738
C .231674 .291812 .50335
C .236862 .79847 .511068
C .401418 .463554 .49053
C .403103 .875383 .040792
C .403275 .952414 .513702
C .409216 .369442 .013515
C .577621 .542624 .002456
C .588823 .037137 .016825
C .735511 .799335 .516186
C .751962 .292936 .478188
C .893032 .456551 .541337
C .902432 .953758 .508402
C .909838 .871285 .007088
C .918778 .374077 .990046
H .00753 .00938 .824727
H .173873 .85094 .179009
H .512003 .06724 .797058
H .682538 .844885 .227031
H .76606 .812011 .724327
H .7815 .293799 .67965
H .808527 .152195 .325463
H .961832 .655709 .303504
O .19473 .964407 .864695
O .283559 .389143 .3969
O .340335 .899153 .155387
O .698516 .021086 .751719
O .728121 .503873 .896484
O .831275 .309568 .36649
O .864315 .431835 .656523
O .871833 .833231 .254067
@DYNINFO
# From PhononDOSAnalyser ("dos_GO-water_no-symmetry.dat", atom with label "C")
element C
fraction 1/2
type vdos
vdos_egrid .00538384 .00587978 .00637572 .00687165 .00736759 .00786353
.00835946 .0088554 .00935134 .00984727 .0103432 .0108391 .0113351 .011831
.012327 .0128229 .0133188 .0138148 .0143107 .0148066 .0153026 .0157985
.0162945 .0167904 .0172863 .0177823 .0182782 .0187741 .0192701 .019766
.0202619 .0207579 .0212538 .0217498 .0222457 .0227416 .0232376 .0237335
.0242294 .0247254 .0252213 .0257173 .0262132 .0267091 .0272051 .027701
.0281969 .0286929 .0291888 .0296847 .0301807 .0306766 .0311726 .0316685
.0321644 .0326604 .0331563 .0336522 .0341482 .0346441 .0351401 .035636
.0361319 .0366279 .0371238 .0376197 .0381157 .0386116 .0391075 .0396035
.0400994 .0405954 .0410913 .0415872 .0420832 .0425791 .043075 .043571
.0440669 .0445629 .0450588 .0455547 .0460507 .0465466 .0470425 .0475385
.0480344 .0485303 .0490263 .0495222 .0500182 .0505141 .05101 .051506 .0520019
.0524978 .0529938 .0534897 .0539856 .0544816 .0549775 .0554735 .0559694
.0564653 .0569613 .0574572 .0579531 .0584491 .058945 .059441 .0599369
.0604328 .0609288 .0614247 .0619206 .0624166 .0629125 .0634084 .0639044
.0644003 .0648963 .0653922 .0658881 .0663841 .06688 .0673759 .0678719
.0683678 .0688638 .0693597 .0698556 .0703516 .0708475 .0713434 .0718394
.0723353 .0728312 .0733272 .0738231 .0743191 .074815 .0753109 .0758069
.0763028 .0767987 .0772947 .0777906 .0782866 .0787825 .0792784 .0797744
.0802703 .0807662 .0812622 .0817581 .082254 .08275 .0832459 .0837419 .0842378
.0847337 .0852297 .0857256 .0862215 .0867175 .0872134 .0877094 .0882053
.0887012 .0891972 .0896931 .090189 .090685 .0911809 .0916768 .0921728
.0926687 .0931647 .0936606 .0941565 .0946525 .0951484 .0956443 .0961403
.0966362 .0971321 .0976281 .098124 .09862 .0991159 .0996118 .100108 .100604
.1011 .101596 .102092 .102587 .103083 .103579 .104075 .104571 .105067 .105563
.106059 .106555 .107051 .107547 .108043 .108539 .109035 .109531 .110027
.110522 .111018 .111514 .11201 .112506 .113002 .113498 .113994 .11449 .114986
.115482 .115978 .116474 .11697 .117466 .117961 .118457 .118953 .119449
.119945 .120441 .120937 .121433 .121929 .122425 .122921 .123417 .123913
.124409 .124905 .125401 .125896 .126392 .126888 .127384 .12788 .128376
.128872 .129368 .129864 .13036 .130856 .131352 .131848 .132344 .13284 .133336
.133831 .134327 .134823 .135319 .135815 .136311 .136807 .137303 .137799
.138295 .138791 .139287 .139783 .140279 .140775 .141271 .141766 .142262
.142758 .143254 .14375 .144246 .144742 .145238 .145734 .14623 .146726 .147222
.147718 .148214 .14871 .149206 .149701 .150197 .150693 .151189 .151685
.152181 .152677 .153173 .153669 .154165 .154661 .155157 .155653 .156149
.156645 .15714 .157636 .158132 .158628 .159124 .15962 .160116 .160612 .161108
.161604 .1621 .162596 .163092 .163588 .164084 .16458 .165075 .165571 .166067
.166563 .167059 .167555 .168051 .168547 .169043 .169539 .170035 .170531
.171027 .171523 .172019 .172515 .17301 .173506 .174002 .174498 .174994 .17549
.175986 .176482 .176978 .177474 .17797 .178466 .178962 .179458 .179954 .18045
.180945 .181441 .181937 .182433 .182929 .183425 .183921 .184417 .184913
.185409 .185905 .186401 .186897 .187393 .187889 .188385 .18888 .189376
.189872 .190368 .190864 .19136 .191856 .192352 .192848 .193344 .19384 .194336
.194832 .195328 .195824 .19632 .196815 .197311 .197807 .198303 .198799
.199295 .199791 .200287 .200783 .201279 .201775 .202271 .202767 .203263
.203759 .204254 .20475 .205246 .205742 .206238 .206734 .20723 .207726 .208222
.208718 .209214 .20971 .210206 .210702 .211198 .211694 .212189 .212685
.213181 .213677 .214173 .214669 .215165 .215661 .216157 .216653 .217149
.217645 .218141 .218637 .219133 .219629 .220124 .22062 .221116 .221612
.222108 .222604 .2231 .223596 .224092 .224588 .225084 .22558 .226076 .226572
.227068 .227564 .228059 .228555 .229051 .229547 .230043 .230539 .231035
.231531 .232027 .232523 .233019 .233515 .234011 .234507 .235003 .235499
.235994 .23649 .236986 .237482 .237978 .238474 .23897 .239466 .239962 .240458
.240954 .24145 .241946 .242442 .242938 .243433 .243929 .244425 .244921
.245417 .245913 .246409 .246905 .247401 .247897 .248393 .248889 .249385
.249881 .250377 .250873 .251368 .251864 .25236 .252856 .253352 .253848
.254344 .25484 .255336 .255832 .256328 .256824 .25732 .257816 .258312 .258808
.259303 .259799 .260295 .260791 .261287 .261783 .262279 .262775 .263271
.263767 .264263 .264759 .265255 .265751 .266247 .266743 .267238 .267734
.26823 .268726 .269222 .269718 .270214 .27071 .271206 .271702 .272198 .272694
.27319 .273686 .274182 .274678 .275173 .275669 .276165 .276661 .277157
.277653 .278149 .278645 .279141 .279637 .280133 .280629 .281125 .281621
.282117 .282613 .283108 .283604 .2841 .284596 .285092 .285588 .286084 .28658
.287076 .287572 .288068 .288564 .28906 .289556 .290052 .290547 .291043
.291539 .292035 .292531 .293027 .293523 .294019 .294515 .295011 .295507
.296003 .296499 .296995 .297491 .297987 .298482 .298978 .299474 .29997
.300466 .300962 .301458 .301954 .30245 .302946 .303442 .303938 .304434 .30493
.305426 .305922 .306417 .306913 .307409 .307905 .308401 .308897 .309393
.309889 .310385 .310881 .311377 .311873 .312369 .312865 .313361 .313857
.314352 .314848 .315344 .31584 .316336 .316832 .317328 .317824 .31832 .318816
.319312 .319808 .320304 .3208 .321296 .321792 .322287 .322783 .323279 .323775
.324271 .324767 .325263 .325759 .326255 .326751 .327247 .327743 .328239
.328735 .329231 .329727 .330222 .330718 .331214 .33171 .332206 .332702
.333198 .333694 .33419 .334686 .335182 .335678 .336174 .33667 .337166 .337661
.338157 .338653 .339149 .339645 .340141 .340637 .341133 .341629 .342125
.342621 .343117 .343613 .344109 .344605 .345101 .345596 .346092 .346588
.347084 .34758 .348076 .348572 .349068 .349564 .35006 .350556 .351052 .351548
.352044 .35254 .353036 .353531 .354027 .354523 .355019 .355515 .356011
.356507 .357003 .357499 .357995 .358491 .358987 .359483 .359979 .360475
.360971 .361466 .361962 .362458 .362954 .36345 .363946 .364442 .364938
.365434 .36593 .366426 .366922 .367418 .367914 .36841 .368906 .369401 .369897
.370393 .370889 .371385 .371881 .372377 .372873 .373369 .373865 .374361
.374857 .375353 .375849 .376345 .37684 .377336 .377832 .378328 .378824 .37932
.379816 .380312 .380808 .381304 .3818 .382296 .382792 .383288 .383784 .38428
.384775 .385271 .385767 .386263 .386759 .387255 .387751 .388247 .388743
.389239 .389735 .390231 .390727 .391223 .391719 .392215 .39271 .393206
.393702 .394198 .394694 .39519 .395686 .396182 .396678 .397174 .39767 .398166
.398662 .399158 .399654 .40015 .400645 .401141 .401637 .402133 .402629
.403125 .403621 .404117 .404613 .405109 .405605 .406101 .406597 .407093
.407589 .408085 .40858 .409076 .409572 .410068 .410564 .41106 .411556 .412052
.412548 .413044 .41354 .414036 .414532 .415028 .415524 .41602 .416515 .417011
.417507 .418003 .418499 .418995 .419491 .419987 .420483 .420979 .421475
.421971 .422467 .422963 .423459 .423954 .42445 .424946 .425442 .425938
.426434 .42693 .427426 .427922 .428418 .428914 .42941 .429906 .430402 .430898
.431394 .431889 .432385 .432881 .433377 .433873 .434369 .434865 .435361
.435857 .436353 .436849 .437345 .437841
vdos_density 9.07571e-05 9.98532e-05 .000120944 .000151396 .000159096
.00016423 .000203341 .000240743 .000280322 .000296156 .000234613 .000210705
.000269772 .000342781 .000293893 .000249041 .000262364 .000265658 .000272833
.00022633 .0001869 .000213629 .000219291 .000192318 .000206636 .000272722
.000303406 .000298696 .000296321 .000295703 .000307827 .000326721 .000291705
.000269293 .000268331 .000243919 .000221053 .000239951 .000252775 .000270284
.000269357 .000224803 .000155368 .00016625 .0002384 .000286566 .000281343
.000272013 .000290552 .000289924 .000262023 .000230406 .000234064 .000267442
.000267009 .000278568 .000323853 .000346701 .00033527 .00035147 .000335663
.000297326 .000277508 .000293372 .00037251 .000364734 .000295762 .000313248
.000337712 .000326863 .00031281 .00037449 .00052307 .000560106 .000374957
.000256741 .000232544 .000283221 .000364906 .000375297 .000433405 .000479935
.000465091 .000403729 .000357624 .000416321 .00041739 .000304917 .000291416
.00030938 .000376199 .000487103 .000564754 .000472993 .000376576 .000395788
.000404315 .000432714 .000502102 .000575522 .000662949 .000588191 .000474241
.00052646 .000683258 .000688849 .000655816 .000670302 .000721011 .000605151
.000426731 .000451934 .000540069 .0007207 .000862793 .000829776 .000605253
.000531731 .000688965 .000911364 .000735226 .000490974 .000371329 .000329067
.000439257 .000688304 .00071425 .000583263 .000546121 .000578523 .000634725
.000602264 .000532718 .000482564 .000408678 .000475335 .000727983 .000957628
.00114271 .00112619 .00106079 .000898116 .00072946 .000726501 .000722016
.000592925 .00066496 .000671416 .000663728 .000633355 .000730529 .000730611
.000692631 .000778709 .000817973 .000821483 .00101771 .00112293 .0011108
.000983867 .000898319 .000866615 .000927851 .000979449 .000950603 .000928335
.00092239 .00100543 .00103009 .000903655 .000785563 .000832327 .00125548
.0015178 .00130846 .00103163 .00088598 .000866581 .000967284 .00106781
.00123755 .00131888 .00113612 .000966595 .00101523 .00117472 .00101151
.000782625 .000771218 .000960151 .00099921 .00128937 .00139582 .000863033
.00068592 .000761322 .000807489 .000707464 .000554896 .000437585 .000427241
.000492812 .000484573 .000469536 .000464233 .000371476 .000393183 .000513131
.00052809 .000516332 .000485435 .000465904 .000416689 .000407585 .000324885
.000314776 .00046333 .000543956 .000655958 .000790289 .00101424 .00126738
.00112684 .000919381 .000655649 .000505591 .000552313 .000643987 .000555703
.00048197 .000493182 .000444094 .000429586 .000442253 .000475779 .000476985
.000583903 .000731464 .000819108 .00099411 .00110912 .00120021 .00117741
.0010645 .00094939 .000979109 .000943219 .000843749 .000685048 .000682003
.000682477 .000706152 .000651518 .000633667 .000671394 .00078716 .00122549
.00207358 .00305753 .00289848 .00181231 .00112715 .000936136 .000761601
.000674888 .000631977 .000503386 .000418666 .000426776 .000535599 .000742208
.000833379 .000740451 .000678363 .000667713 .000763366 .000706664 .000461476
.000416018 .000315665 .000302615 .000454714 .000516852 .000526784 .000528661
.00064973 .000733459 .000708606 .000715627 .000840714 .00098454 .000929047
.000661249 .000511724 .000472999 .000496218 .000594173 .000734488 .00106656
.000881592 .000650872 .000637129 .000600994 .000412089 .000385507 .000432351
.000537869 .000586137 .000598363 .000674208 .000977342 .00120853 .00139487
.00142648 .00114899 .000888015 .000789151 .00071864 .000738445 .000845339
.00107783 .00146217 .00150636 .00111625 .000625247 .000364197 .000533758
.000751375 .000291946 4.73852e-05 .000104167 .000271696 .000642411 .000942338
.00117893 .00143482 .00163637 .00184685 .00176435 .00198131 .00230719
.00180664 .00130261 .00125115 .00105106 .000815839 .00074118 .000898676
.00110516 .00103587 .000595149 .000123579 6.40951e-06 7.01502e-07 1.82521e-05
.000142735 .000414711 .000644513 .000757166 .000611032 .000480681 .000408107
.0003813 .000410148 .000406706 .000530079 .000909666 .00111208 .00125407
.00134346 .00127169 .00122093 .00118074 .00111745 .000930746 .000734935
.000409073 .000102653 6.93587e-06 8.64041e-08 8.99718e-08 2.84909e-06
1.58032e-05 1.50935e-05 2.32784e-06 5.44668e-08 1.85603e-10 8.99412e-14
6.11077e-18 5.76835e-23 1.55565e-22 9.2283e-18 7.67768e-14 9.13445e-11
1.61121e-08 4.5319e-07 2.36252e-06 2.90488e-06 9.62403e-07 7.28088e-08
9.92947e-10 2.12182e-12 6.64814e-16 2.95942e-20 1.8415e-25 1.58712e-31
1.88383e-38 3.06775e-46 6.83574e-55 2.0802e-64 8.63256e-75 4.89922e-86
1.95199e-88r346 1.95202e-88 1.53448e-81 1.00662e-70 9.03708e-61 1.11214e-51
1.87994e-43 4.37676e-36 1.40834e-29 6.29304e-24 3.93106e-19 3.46539e-15
4.37283e-12 8.08418e-10 2.29069e-08 1.11808e-07 1.38682e-07 9.48204e-08
4.17469e-08 1.05122e-08 1.67033e-09 2.61591e-10 2.42569e-10 1.80193e-10
1.17412e-09 9.3833e-09 2.77596e-08 5.47471e-08 5.83075e-08 4.90153e-08
4.83368e-08 5.52924e-08 6.36923e-08 6.01434e-08 6.64201e-08 9.3808e-08
1.1275e-07 8.51424e-08 3.57275e-08 5.80642e-09 4.85437e-10 1.51151e-10
1.49419e-11 2.09238e-13 1.50019e-12 1.63291e-10 3.10556e-09 1.41106e-08
2.80203e-08 3.64241e-08 3.77019e-08 4.78755e-08 6.15105e-08 5.33169e-08
4.36618e-08 2.98254e-08 7.44501e-09 3.80379e-10 3.15892e-12 3.91037e-15
6.95716e-19 1.74811e-23 6.14228e-29 2.99836e-35 2.02364e-42 1.88143e-50
2.4024e-59 4.20318e-69 1.00562e-79 1.95527e-88 4.78879e-88 6.90022e-77
2.28334e-66 1.02864e-56 6.31553e-48 5.29136e-40 6.06037e-33 9.50885e-27
2.04997e-21 6.09616e-17 2.51395e-13 1.44795e-10 1.17578e-08 1.36226e-07
2.28395e-07 5.63346e-08 2.09531e-09 1.24819e-11 1.68e-14 3.02128e-12
4.83647e-10 1.5065e-08 1.1101e-07 1.70441e-07 4.31657e-08 1.61121e-09
8.56531e-12 6.492e-15 7.25019e-19 2.38484e-23 5.91908e-19 4.5188e-15
5.01804e-12 8.46158e-10 2.34769e-08 1.24446e-07 1.60977e-07 7.02424e-08
1.34369e-08 1.5182e-09 6.08006e-09 4.48043e-08 6.00973e-08 1.79358e-08
1.61906e-09 6.35818e-11
@DYNINFO
# From PhononDOSAnalyser ("dos_GO-water_no-symmetry.dat", atom with label "H")
element H
fraction 1/4
type vdos
vdos_egrid .00538384 .00587978 .00637572 .00687165 .00736759 .00786353
.00835946 .0088554 .00935134 .00984727 .0103432 .0108391 .0113351 .011831
.012327 .0128229 .0133188 .0138148 .0143107 .0148066 .0153026 .0157985
.0162945 .0167904 .0172863 .0177823 .0182782 .0187741 .0192701 .019766
.0202619 .0207579 .0212538 .0217498 .0222457 .0227416 .0232376 .0237335
.0242294 .0247254 .0252213 .0257173 .0262132 .0267091 .0272051 .027701
.0281969 .0286929 .0291888 .0296847 .0301807 .0306766 .0311726 .0316685
.0321644 .0326604 .0331563 .0336522 .0341482 .0346441 .0351401 .035636
.0361319 .0366279 .0371238 .0376197 .0381157 .0386116 .0391075 .0396035
.0400994 .0405954 .0410913 .0415872 .0420832 .0425791 .043075 .043571
.0440669 .0445629 .0450588 .0455547 .0460507 .0465466 .0470425 .0475385
.0480344 .0485303 .0490263 .0495222 .0500182 .0505141 .05101 .051506 .0520019
.0524978 .0529938 .0534897 .0539856 .0544816 .0549775 .0554735 .0559694
.0564653 .0569613 .0574572 .0579531 .0584491 .058945 .059441 .0599369
.0604328 .0609288 .0614247 .0619206 .0624166 .0629125 .0634084 .0639044
.0644003 .0648963 .0653922 .0658881 .0663841 .06688 .0673759 .0678719
.0683678 .0688638 .0693597 .0698556 .0703516 .0708475 .0713434 .0718394
.0723353 .0728312 .0733272 .0738231 .0743191 .074815 .0753109 .0758069
.0763028 .0767987 .0772947 .0777906 .0782866 .0787825 .0792784 .0797744
.0802703 .0807662 .0812622 .0817581 .082254 .08275 .0832459 .0837419 .0842378
.0847337 .0852297 .0857256 .0862215 .0867175 .0872134 .0877094 .0882053
.0887012 .0891972 .0896931 .090189 .090685 .0911809 .0916768 .0921728
.0926687 .0931647 .0936606 .0941565 .0946525 .0951484 .0956443 .0961403
.0966362 .0971321 .0976281 .098124 .09862 .0991159 .0996118 .100108 .100604
.1011 .101596 .102092 .102587 .103083 .103579 .104075 .104571 .105067 .105563
.106059 .106555 .107051 .107547 .108043 .108539 .109035 .109531 .110027
.110522 .111018 .111514 .11201 .112506 .113002 .113498 .113994 .11449 .114986
.115482 .115978 .116474 .11697 .117466 .117961 .118457 .118953 .119449
.119945 .120441 .120937 .121433 .121929 .122425 .122921 .123417 .123913
.124409 .124905 .125401 .125896 .126392 .126888 .127384 .12788 .128376
.128872 .129368 .129864 .13036 .130856 .131352 .131848 .132344 .13284 .133336
.133831 .134327 .134823 .135319 .135815 .136311 .136807 .137303 .137799
.138295 .138791 .139287 .139783 .140279 .140775 .141271 .141766 .142262
.142758 .143254 .14375 .144246 .144742 .145238 .145734 .14623 .146726 .147222
.147718 .148214 .14871 .149206 .149701 .150197 .150693 .151189 .151685
.152181 .152677 .153173 .153669 .154165 .154661 .155157 .155653 .156149
.156645 .15714 .157636 .158132 .158628 .159124 .15962 .160116 .160612 .161108
.161604 .1621 .162596 .163092 .163588 .164084 .16458 .165075 .165571 .166067
.166563 .167059 .167555 .168051 .168547 .169043 .169539 .170035 .170531
.171027 .171523 .172019 .172515 .17301 .173506 .174002 .174498 .174994 .17549
.175986 .176482 .176978 .177474 .17797 .178466 .178962 .179458 .179954 .18045
.180945 .181441 .181937 .182433 .182929 .183425 .183921 .184417 .184913
.185409 .185905 .186401 .186897 .187393 .187889 .188385 .18888 .189376
.189872 .190368 .190864 .19136 .191856 .192352 .192848 .193344 .19384 .194336
.194832 .195328 .195824 .19632 .196815 .197311 .197807 .198303 .198799
.199295 .199791 .200287 .200783 .201279 .201775 .202271 .202767 .203263
.203759 .204254 .20475 .205246 .205742 .206238 .206734 .20723 .207726 .208222
.208718 .209214 .20971 .210206 .210702 .211198 .211694 .212189 .212685
.213181 .213677 .214173 .214669 .215165 .215661 .216157 .216653 .217149
.217645 .218141 .218637 .219133 .219629 .220124 .22062 .221116 .221612
.222108 .222604 .2231 .223596 .224092 .224588 .225084 .22558 .226076 .226572
.227068 .227564 .228059 .228555 .229051 .229547 .230043 .230539 .231035
.231531 .232027 .232523 .233019 .233515 .234011 .234507 .235003 .235499
.235994 .23649 .236986 .237482 .237978 .238474 .23897 .239466 .239962 .240458
.240954 .24145 .241946 .242442 .242938 .243433 .243929 .244425 .244921
.245417 .245913 .246409 .246905 .247401 .247897 .248393 .248889 .249385
.249881 .250377 .250873 .251368 .251864 .25236 .252856 .253352 .253848
.254344 .25484 .255336 .255832 .256328 .256824 .25732 .257816 .258312 .258808
.259303 .259799 .260295 .260791 .261287 .261783 .262279 .262775 .263271
.263767 .264263 .264759 .265255 .265751 .266247 .266743 .267238 .267734
.26823 .268726 .269222 .269718 .270214 .27071 .271206 .271702 .272198 .272694
.27319 .273686 .274182 .274678 .275173 .275669 .276165 .276661 .277157
.277653 .278149 .278645 .279141 .279637 .280133 .280629 .281125 .281621
.282117 .282613 .283108 .283604 .2841 .284596 .285092 .285588 .286084 .28658
.287076 .287572 .288068 .288564 .28906 .289556 .290052 .290547 .291043
.291539 .292035 .292531 .293027 .293523 .294019 .294515 .295011 .295507
.296003 .296499 .296995 .297491 .297987 .298482 .298978 .299474 .29997
.300466 .300962 .301458 .301954 .30245 .302946 .303442 .303938 .304434 .30493
.305426 .305922 .306417 .306913 .307409 .307905 .308401 .308897 .309393
.309889 .310385 .310881 .311377 .311873 .312369 .312865 .313361 .313857
.314352 .314848 .315344 .31584 .316336 .316832 .317328 .317824 .31832 .318816
.319312 .319808 .320304 .3208 .321296 .321792 .322287 .322783 .323279 .323775
.324271 .324767 .325263 .325759 .326255 .326751 .327247 .327743 .328239
.328735 .329231 .329727 .330222 .330718 .331214 .33171 .332206 .332702
.333198 .333694 .33419 .334686 .335182 .335678 .336174 .33667 .337166 .337661
.338157 .338653 .339149 .339645 .340141 .340637 .341133 .341629 .342125
.342621 .343117 .343613 .344109 .344605 .345101 .345596 .346092 .346588
.347084 .34758 .348076 .348572 .349068 .349564 .35006 .350556 .351052 .351548
.352044 .35254 .353036 .353531 .354027 .354523 .355019 .355515 .356011
.356507 .357003 .357499 .357995 .358491 .358987 .359483 .359979 .360475
.360971 .361466 .361962 .362458 .362954 .36345 .363946 .364442 .364938
.365434 .36593 .366426 .366922 .367418 .367914 .36841 .368906 .369401 .369897
.370393 .370889 .371385 .371881 .372377 .372873 .373369 .373865 .374361
.374857 .375353 .375849 .376345 .37684 .377336 .377832 .378328 .378824 .37932
.379816 .380312 .380808 .381304 .3818 .382296 .382792 .383288 .383784 .38428
.384775 .385271 .385767 .386263 .386759 .387255 .387751 .388247 .388743
.389239 .389735 .390231 .390727 .391223 .391719 .392215 .39271 .393206
.393702 .394198 .394694 .39519 .395686 .396182 .396678 .397174 .39767 .398166
.398662 .399158 .399654 .40015 .400645 .401141 .401637 .402133 .402629
.403125 .403621 .404117 .404613 .405109 .405605 .406101 .406597 .407093
.407589 .408085 .40858 .409076 .409572 .410068 .410564 .41106 .411556 .412052
.412548 .413044 .41354 .414036 .414532 .415028 .415524 .41602 .416515 .417011
.417507 .418003 .418499 .418995 .419491 .419987 .420483 .420979 .421475
.421971 .422467 .422963 .423459 .423954 .42445 .424946 .425442 .425938
.426434 .42693 .427426 .427922 .428418 .428914 .42941 .429906 .430402 .430898
.431394 .431889 .432385 .432881 .433377 .433873 .434369 .434865 .435361
.435857 .436353 .436849 .437345 .437841
vdos_density 8.0627e-06 9.74905e-06 1.18924e-05 1.51985e-05 1.76024e-05
2.03016e-05 2.92483e-05 6.51279e-05 .00020035 .000242862 .000109423
7.03627e-05 .000111533 .000143231 9.35106e-05 5.85722e-05 6.60117e-05
8.41464e-05 .000101022 8.98911e-05 7.96697e-05 9.97676e-05 .000130302
.000158658 .000221277 .00026274 .000226167 .000187139 .000166823 .000167066
.000178813 .000186115 .000181752 .000193806 .000206696 .00018017 .000160418
.000190816 .000270649 .000337075 .000281972 .000209242 .000125657 .000116057
.000226781 .000399147 .00042524 .000327199 .000223687 .000149822 .000118008
9.23873e-05 7.90517e-05 8.78809e-05 7.86711e-05 7.42566e-05 .000101127
.000126608 .000129045 .000132881 .000130088 .000124841 .000109017 .000110084
.000155291 .000132746 8.4543e-05 8.63563e-05 .000116237 .000132528 .000104504
9.46237e-05 .000122788 .000121513 6.97251e-05 3.52013e-05 3.05905e-05
4.35859e-05 5.7845e-05 6.00185e-05 7.24384e-05 8.01634e-05 7.78077e-05
6.59493e-05 5.79973e-05 7.57559e-05 8.31055e-05 5.36686e-05 4.96774e-05
5.17279e-05 5.89813e-05 7.59523e-05 9.12401e-05 7.44695e-05 5.8165e-05
6.65745e-05 8.39706e-05 .000114026 .000146414 .000253391 .000728795 .0010685
.000786039 .00102631 .00263193 .00453195 .00477073 .00448238 .00318979
.0014636 .000579853 .000279345 .000195025 .000135906 .000122604 .000120872
8.76419e-05 6.79614e-05 7.61772e-05 9.75898e-05 .000100644 .000118182
.000234514 .000374403 .000425931 .00060787 .000900515 .000898566 .000742341
.000794424 .00101846 .00107113 .000597156 .0001484 6.96173e-05 7.15431e-05
.000117108 .000174951 .000218544 .000209006 .000193295 .000228861 .000440136
.000612141 .000760968 .000977542 .00131963 .00130777 .00140795 .00131562
.000699206 .000456432 .000590893 .00110933 .00182502 .00192936 .00193272
.00160672 .00129399 .00109813 .00108912 .00143037 .00181325 .00176499
.00152746 .00142329 .00128462 .00110525 .000994107 .000706231 .000340559
.000257766 .000447075 .00046522 .000329371 .000242001 .000356951 .000576814
.000739761 .000856294 .00101229 .00125919 .00169141 .00156256 .000811897
.000988857 .00140678 .0015712 .00225054 .00298204 .0015083 .000496868
.000233026 .000123604 .000112364 .000111898 .000109412 .000102893 .000110617
.000155892 .000322775 .000941278 .00154158 .00181509 .00139184 .000365374
7.89327e-05 6.75531e-05 5.37921e-05 4.72839e-05 3.14443e-05 3.30592e-05
3.0165e-05 2.72441e-05 2.25841e-05 1.78587e-05 2.39179e-05 2.6605e-05
3.02989e-05 3.88272e-05 6.05124e-05 7.79887e-05 6.72682e-05 5.47216e-05
4.63939e-05 4.72505e-05 5.44551e-05 5.73683e-05 4.48451e-05 3.81038e-05
3.50731e-05 3.25295e-05 2.99146e-05 3.12199e-05 3.01445e-05 3.05339e-05
3.96571e-05 4.37102e-05 4.51749e-05 5.61694e-05 6.28766e-05 6.96517e-05
6.80234e-05 5.06093e-05 3.50306e-05 3.23243e-05 3.14574e-05 3.10915e-05
2.87213e-05 3.15326e-05 3.23688e-05 3.08207e-05 3.04692e-05 3.74595e-05
3.89094e-05 4.05215e-05 5.3527e-05 7.70147e-05 .000112095 .000132454
.000113846 9.35897e-05 9.5396e-05 7.72957e-05 6.08805e-05 5.33466e-05
4.20681e-05 4.3195e-05 5.20551e-05 8.69772e-05 .000129263 .000144747
.000129604 .000104789 8.8661e-05 9.83129e-05 9.09758e-05 6.15799e-05
6.15363e-05 4.41432e-05 3.70986e-05 5.66801e-05 6.07231e-05 5.0366e-05
4.12095e-05 3.91372e-05 3.78139e-05 3.57708e-05 3.44626e-05 3.65858e-05
4.28823e-05 3.78052e-05 2.52402e-05 1.87252e-05 1.55836e-05 1.37353e-05
1.37161e-05 1.34684e-05 1.7915e-05 1.7654e-05 1.33222e-05 1.04177e-05
1.08866e-05 8.67628e-06 1.01239e-05 1.40981e-05 1.85808e-05 2.20819e-05
2.68355e-05 2.88783e-05 3.78132e-05 4.83319e-05 5.94858e-05 6.83907e-05
5.67924e-05 3.26683e-05 2.59659e-05 2.59108e-05 3.03988e-05 4.26999e-05
7.15478e-05 .000123944 .00013455 8.87317e-05 7.53941e-05 .000325741 .00146585
.00238758 .000897158 7.44014e-05 2.70725e-05 7.74881e-05 .000263946 .00078997
.00130227 .00116149 .000598747 .000317838 .000297131 .000207217 .000153082
.000133625 .000117123 .000140988 .000144993 .000120568 .000457944 .00298435
.00485304 .00407306 .00275038 .000556767 2.67131e-05 2.60668e-07 2.63638e-07
2.23533e-06 6.30719e-06 8.74293e-06 1.05641e-05 9.2478e-06 6.8145e-06
5.64303e-06 4.86833e-06 5.19321e-06 4.747e-06 5.39098e-06 9.07292e-06
1.31931e-05 1.7385e-05 2.14179e-05 2.21202e-05 1.8916e-05 1.62273e-05
1.47953e-05 1.25832e-05 1.00282e-05 5.39359e-06 1.27813e-06 8.44756e-08
2.91011e-07 5.56423e-05 .00174262 .00933665 .0085128 .00125551 2.83004e-05
9.35777e-08 4.42464e-11 2.94536e-15 2.73252e-20 1.59141e-19 9.42142e-15
7.82519e-11 9.30739e-08 1.64569e-05 .000464016 .00237858 .00272898 .000829656
6.05926e-05 8.27517e-07 1.78562e-09 5.64122e-13 2.52504e-17 1.57659e-22
1.3615e-28 1.61781e-35 2.63606e-43 5.87511e-52 1.78785e-61 7.41851e-72
4.19258e-83 1.95197e-88r346 2.32062e-88 1.7889e-77 1.16841e-66 1.04471e-56
1.28098e-47 2.15859e-39 5.01236e-32 1.60973e-25 7.18504e-20 4.48756e-15
3.96046e-11 5.01282e-08 9.32878e-06 .00026832 .00136171 .00185445 .00143044
.000751932 .000242901 4.83395e-05 9.31115e-06 8.65545e-06 6.28781e-06
3.56412e-05 .000268126 .000595465 .000818615 .000798192 .000682588 .000669555
.000758691 .000847307 .000738543 .000930218 .00157253 .00201384 .00185154
.000933403 .000172694 1.76184e-05 6.12822e-06 6.04911e-07 8.45284e-09
7.90853e-08 8.50175e-06 .000157282 .000665048 .00114956 .00130679 .00119559
.00133929 .00160702 .00130832 .000981973 .000628882 .000151986 7.64463e-06
6.2963e-08 7.75571e-11 1.37543e-14 3.44828e-19 1.20959e-24 5.89693e-31
3.97573e-38 3.69286e-46 4.71142e-55 8.23633e-65 1.96893e-75 6.6216e-87
4.56494e-84 1.11302e-72 3.69362e-62 1.6699e-52 1.02978e-43 8.67507e-36
1.00032e-28 1.58307e-22 3.45008e-17 1.04038e-12 4.3676e-09 2.57371e-06
.000215124 .00258266 .00451648 .00116979 4.62895e-05 3.05169e-07 4.406e-10
4.03362e-08 6.80579e-06 .000232175 .00181843 .00278481 .000687444 2.51179e-05
1.3317e-07 1.04684e-10 1.30405e-14 1.17005e-18 4.75556e-14 3.60441e-10
3.95903e-07 6.55699e-05 .00176262 .00889434 .0111815 .00528199 .00115828
.000142126 .000256148 .0017036 .00240715 .000841333 9.66083e-05 5.30035e-06
@DYNINFO
# From PhononDOSAnalyser ("dos_GO-water_no-symmetry.dat", atom with label "O")
element O
fraction 1/4
type vdos
vdos_egrid .00538384 .00587978 .00637572 .00687165 .00736759 .00786353
.00835946 .0088554 .00935134 .00984727 .0103432 .0108391 .0113351 .011831
.012327 .0128229 .0133188 .0138148 .0143107 .0148066 .0153026 .0157985
.0162945 .0167904 .0172863 .0177823 .0182782 .0187741 .0192701 .019766
.0202619 .0207579 .0212538 .0217498 .0222457 .0227416 .0232376 .0237335
.0242294 .0247254 .0252213 .0257173 .0262132 .0267091 .0272051 .027701
.0281969 .0286929 .0291888 .0296847 .0301807 .0306766 .0311726 .0316685
.0321644 .0326604 .0331563 .0336522 .0341482 .0346441 .0351401 .035636
.0361319 .0366279 .0371238 .0376197 .0381157 .0386116 .0391075 .0396035
.0400994 .0405954 .0410913 .0415872 .0420832 .0425791 .043075 .043571
.0440669 .0445629 .0450588 .0455547 .0460507 .0465466 .0470425 .0475385
.0480344 .0485303 .0490263 .0495222 .0500182 .0505141 .05101 .051506 .0520019
.0524978 .0529938 .0534897 .0539856 .0544816 .0549775 .0554735 .0559694
.0564653 .0569613 .0574572 .0579531 .0584491 .058945 .059441 .0599369
.0604328 .0609288 .0614247 .0619206 .0624166 .0629125 .0634084 .0639044
.0644003 .0648963 .0653922 .0658881 .0663841 .06688 .0673759 .0678719
.0683678 .0688638 .0693597 .0698556 .0703516 .0708475 .0713434 .0718394
.0723353 .0728312 .0733272 .0738231 .0743191 .074815 .0753109 .0758069
.0763028 .0767987 .0772947 .0777906 .0782866 .0787825 .0792784 .0797744
.0802703 .0807662 .0812622 .0817581 .082254 .08275 .0832459 .0837419 .0842378
.0847337 .0852297 .0857256 .0862215 .0867175 .0872134 .0877094 .0882053
.0887012 .0891972 .0896931 .090189 .090685 .0911809 .0916768 .0921728
.0926687 .0931647 .0936606 .0941565 .0946525 .0951484 .0956443 .0961403
.0966362 .0971321 .0976281 .098124 .09862 .0991159 .0996118 .100108 .100604
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8.22792e-05 9.20768e-05 8.8627e-05 7.70611e-05 8.28174e-05 7.56964e-05
7.06491e-05 6.88797e-05 7.85672e-05 .000119304 .000164849 .000264331
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9.86906e-05 .000111742 .000161427 .00029849 .000601151 .000959164 .000870346
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2.38094e-05 1.80657e-05 1.55128e-05 1.41341e-05 1.52588e-05 1.40445e-05
1.27275e-05 1.19795e-05 1.03521e-05 1.07068e-05 9.49035e-06 6.88283e-06
6.06692e-06 4.53454e-06 3.77051e-06 5.09829e-06 5.91106e-06 6.28156e-06
6.40397e-06 7.42822e-06 7.96302e-06 7.55716e-06 7.56198e-06 8.6341e-06
1.01e-05 9.42189e-06 6.70266e-06 5.05252e-06 4.37803e-06 4.0485e-06
4.26758e-06 4.70072e-06 6.36039e-06 5.75746e-06 4.68647e-06 4.42752e-06
3.90464e-06 2.39584e-06 2.23218e-06 2.52901e-06 3.10076e-06 3.4785e-06
3.8124e-06 4.58167e-06 6.76849e-06 8.67353e-06 1.04938e-05 1.17741e-05
1.03395e-05 8.17746e-06 7.63458e-06 7.09949e-06 7.57041e-06 9.41095e-06
1.30413e-05 1.92322e-05 2.25609e-05 2.04586e-05 1.65331e-05 2.90229e-05
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5.31647e-05 9.91275e-05 .000143225 .000170515 .000175063 .000181831
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2.21802e-05 1.12875e-05 3.2815e-05 .000214008 .000342289 .00026225 .000172421
3.57119e-05 1.7508e-06 2.18021e-08 1.37322e-07 9.44409e-07 2.22813e-06
2.59523e-06 2.73646e-06 2.51446e-06 2.34312e-06 2.35536e-06 2.24798e-06
2.80545e-06 2.77927e-06 3.281e-06 5.05615e-06 6.00909e-06 7.25431e-06
8.33929e-06 8.38777e-06 7.98829e-06 7.4118e-06 7.15431e-06 6.37049e-06
5.01304e-06 2.66401e-06 6.35538e-07 4.21978e-08 2.39677e-08 4.50514e-06
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3.57145e-12 2.3747e-16 2.20094e-21 1.87471e-20 1.1092e-15 9.20493e-12
1.09348e-08 1.92962e-06 5.42535e-05 .000276999 .000316258 9.57072e-05
6.97124e-06 9.50905e-08 2.05087e-10 6.47747e-14 2.89893e-18 1.80982e-23
1.56276e-29 1.85687e-36 3.02532e-44 6.74232e-53 2.05171e-62 8.51264e-73
4.81111e-84 1.95199e-88r346 1.98138e-88 1.42572e-78 9.31271e-68 8.32784e-58
1.02126e-48 1.72119e-40 3.9975e-33 1.28411e-26 5.7333e-21 3.58219e-16
3.16289e-12 4.00551e-09 7.45863e-07 2.1465e-05 .00010894 .000148193
.000114128 5.99664e-05 1.93733e-05 3.85592e-06 7.42178e-07 6.90677e-07
4.95699e-07 2.55972e-06 1.91803e-05 4.26054e-05 5.91257e-05 5.79204e-05
4.94698e-05 4.84779e-05 5.48998e-05 6.12505e-05 5.34897e-05 6.94039e-05
.000120997 .000156458 .000144108 7.26518e-05 1.34299e-05 1.36102e-06
4.70779e-07 4.64545e-08 6.49125e-10 6.13425e-09 6.58998e-07 1.21749e-05
5.13182e-05 8.81872e-05 9.98644e-05 9.14601e-05 .000102739 .000123449
.00010019 7.47432e-05 4.76551e-05 1.14934e-05 5.77568e-07 4.75478e-09
5.85535e-12 1.03826e-15 2.60261e-20 9.12879e-26 4.45016e-32 3.00022e-39
2.78662e-47 3.5551e-56 6.21463e-66 1.48561e-76 6.80082e-88 2.7306e-85
6.65197e-74 2.20705e-63 9.97563e-54 6.14942e-45 5.17829e-37 5.96821e-30
9.43883e-24 2.05557e-18 6.19197e-14 2.59592e-10 1.52691e-07 1.27314e-05
.000152366 .000265398 6.83943e-05 2.6862e-06 1.7464e-08 2.51814e-11
2.82052e-09 4.76006e-07 1.62309e-05 .000126953 .000194164 4.78865e-05
1.7486e-06 9.26661e-09 7.28167e-12 9.07069e-16 8.2989e-20 3.3936e-15
2.57267e-11 2.82673e-08 4.68417e-06 .000126027 .000636936 .000803105
.000381054 8.39509e-05 1.03388e-05 1.70749e-05 .000111408 .000157615
5.53647e-05 6.38906e-06 3.55056e-07